data_001 # _chem_comp.id 001 _chem_comp.name "1-[2,2-DIFLUORO-2-(3,4,5-TRIMETHOXY-PHENYL)-ACETYL]-PIPERIDINE-2-CARBOXYLIC ACID 4-PHENYL-1-(3-PYRIDIN-3-YL-PROPYL)-BUTYL ESTER" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H42 F2 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms FKB-001 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-11-06 _chem_comp.pdbx_modified_date 2007-08-16 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 624.715 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 001 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1J4R _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal 001 C01 C01 C 0 1 Y N N 26.108 12.501 25.848 0.484 -0.006 -3.053 1 001 C02 C02 C 0 1 Y N N 25.498 13.476 26.660 0.579 1.363 -3.213 2 001 C03 C03 C 0 1 Y N N 26.077 13.812 27.910 1.689 1.916 -3.833 3 001 C04 C04 C 0 1 Y N N 27.271 13.166 28.347 2.705 1.090 -4.300 4 001 C05 C05 C 0 1 Y N N 27.879 12.190 27.538 2.609 -0.286 -4.132 5 001 C06 C06 C 0 1 Y N N 27.300 11.861 26.289 1.495 -0.831 -3.510 6 001 O03 O03 O 0 1 N N N 25.493 14.769 28.709 1.781 3.264 -3.990 7 001 C07 C07 C 0 1 N N N 24.318 15.454 28.253 0.597 3.827 -3.422 8 001 O04 O04 O 0 1 N N N 27.862 13.516 29.556 3.796 1.629 -4.910 9 001 C08 C08 C 0 1 N N N 27.081 13.366 30.766 3.501 1.688 -6.307 10 001 O05 O05 O 0 1 N N N 29.004 11.523 28.001 3.603 -1.098 -4.582 11 001 C09 C09 C 0 1 N N N 29.839 10.812 27.079 3.214 -2.438 -4.272 12 001 C10 C10 C 0 1 N N N 25.502 12.055 24.548 -0.724 -0.603 -2.378 13 001 F10 F10 F 0 1 N N N 24.509 12.877 24.144 -1.837 0.211 -2.610 14 001 F11 F11 F 0 1 N N N 24.945 10.855 24.781 -0.964 -1.880 -2.894 15 001 C11 C11 C 0 1 N N N 26.460 11.880 23.441 -0.473 -0.700 -0.895 16 001 O11 O11 O 0 1 N N N 26.822 10.747 23.163 -0.825 0.199 -0.160 17 001 N12 N12 N 0 1 N N N 26.958 12.941 22.761 0.142 -1.785 -0.385 18 001 C12 C12 C 0 1 N N N 26.680 14.371 23.122 0.658 -2.838 -1.270 19 001 C13 C13 C 0 1 N N N 26.326 15.255 21.885 2.135 -3.077 -0.941 20 001 C14 C14 C 0 1 N N N 27.344 15.061 20.741 2.279 -3.385 0.551 21 001 C15 C15 C 0 1 N N N 27.564 13.571 20.408 1.790 -2.187 1.369 22 001 C16 C16 C 0 1 N N S 27.938 12.754 21.659 0.314 -1.935 1.067 23 001 C17 C17 C 0 1 N N N 29.320 13.158 22.147 -0.138 -0.679 1.766 24 001 O17 O17 O 0 1 N N N 30.235 13.267 21.354 0.483 0.348 1.624 25 001 O18 O18 O 0 1 N N N 29.567 13.406 23.456 -1.230 -0.700 2.546 26 001 C18 C18 C 0 1 N N S 30.921 13.770 23.757 -1.665 0.510 3.220 27 001 C19 C19 C 0 1 N N N 31.603 12.604 24.468 -0.998 0.597 4.595 28 001 C20 C20 C 0 1 N N N 33.010 13.010 24.940 0.522 0.627 4.423 29 001 C21 C21 C 0 1 N N N 33.954 11.846 24.721 1.189 0.713 5.797 30 001 C22 C22 C 0 1 Y N N 34.617 11.998 23.378 2.687 0.743 5.628 31 001 C23 C23 C 0 1 Y N N 35.552 13.034 23.155 3.413 -0.433 5.615 32 001 N23 N23 N 0 1 Y N N 36.204 13.109 21.980 4.722 -0.415 5.462 33 001 C24 C24 C 0 1 Y N N 35.987 12.205 20.983 5.389 0.714 5.327 34 001 C25 C25 C 0 1 Y N N 35.064 11.161 21.140 4.731 1.929 5.335 35 001 C26 C26 C 0 1 Y N N 34.371 11.062 22.354 3.354 1.950 5.489 36 001 C27 C27 C 0 1 N N N 30.983 15.038 24.632 -3.185 0.480 3.392 37 001 C28 C28 C 0 1 N N N 29.607 15.614 24.881 -3.852 0.394 2.018 38 001 C29 C29 C 0 1 N N N 29.219 15.326 26.330 -5.372 0.364 2.189 39 001 C30 C30 C 0 1 Y N N 28.253 16.389 26.784 -6.028 0.278 0.836 40 001 C31 C31 C 0 1 Y N N 27.048 16.577 26.093 -6.299 -0.956 0.276 41 001 C32 C32 C 0 1 Y N N 26.148 17.559 26.509 -6.902 -1.034 -0.966 42 001 C33 C33 C 0 1 Y N N 26.454 18.360 27.617 -7.234 0.122 -1.647 43 001 C34 C34 C 0 1 Y N N 27.662 18.169 28.307 -6.964 1.357 -1.087 44 001 C35 C35 C 0 1 Y N N 28.561 17.186 27.889 -6.365 1.435 0.157 45 001 H021 1H02 H 0 0 N N N 24.573 13.972 26.319 -0.213 2.004 -2.854 46 001 H061 1H06 H 0 0 N N N 27.782 11.099 25.653 1.418 -1.901 -3.383 47 001 H071 1H07 H 0 0 N N N 23.845 16.229 28.900 0.626 4.912 -3.524 48 001 H072 2H07 H 0 0 N N N 24.535 15.907 27.257 -0.277 3.436 -3.942 49 001 H073 3H07 H 0 0 N N N 23.545 14.695 27.986 0.540 3.564 -2.366 50 001 H081 1H08 H 0 0 N N N 27.554 13.646 31.735 4.351 2.115 -6.840 51 001 H082 2H08 H 0 0 N N N 26.122 13.924 30.653 3.306 0.682 -6.680 52 001 H083 3H08 H 0 0 N N N 26.708 12.317 30.832 2.621 2.312 -6.466 53 001 H091 1H09 H 0 0 N N N 30.743 10.276 27.451 3.984 -3.128 -4.616 54 001 H092 2H09 H 0 0 N N N 29.206 10.088 26.513 3.089 -2.540 -3.195 55 001 H093 3H09 H 0 0 N N N 30.150 11.513 26.270 2.272 -2.667 -4.770 56 001 H121 1H12 H 0 0 N N N 25.883 14.437 23.899 0.095 -3.757 -1.111 57 001 H122 2H12 H 0 0 N N N 27.530 14.809 23.694 0.561 -2.522 -2.308 58 001 H131 1H13 H 0 0 N N N 25.282 15.071 21.537 2.505 -3.921 -1.524 59 001 H132 2H13 H 0 0 N N N 26.228 16.329 22.166 2.712 -2.185 -1.186 60 001 H141 1H14 H 0 0 N N N 27.048 15.638 19.834 1.682 -4.262 0.800 61 001 H142 2H14 H 0 0 N N N 28.309 15.571 20.967 3.325 -3.580 0.783 62 001 H151 1H15 H 0 0 N N N 26.678 13.136 19.889 1.914 -2.398 2.432 63 001 H152 2H15 H 0 0 N N N 28.320 13.443 19.598 2.369 -1.304 1.103 64 001 H161 1H16 H 0 0 N N N 27.929 11.677 21.367 -0.280 -2.780 1.414 65 001 H181 1H18 H 0 0 N N N 31.451 13.996 22.802 -1.383 1.379 2.625 66 001 H191 1H19 H 0 0 N N N 30.982 12.209 25.305 -1.324 1.505 5.100 67 001 H192 2H19 H 0 0 N N N 31.626 11.687 23.832 -1.279 -0.272 5.190 68 001 H201 1H20 H 0 0 N N N 33.368 13.946 24.452 0.849 -0.282 3.917 69 001 H202 2H20 H 0 0 N N N 33.017 13.371 25.994 0.804 1.495 3.827 70 001 H211 1H21 H 0 0 N N N 34.692 11.736 25.549 0.863 1.622 6.303 71 001 H212 2H21 H 0 0 N N N 33.445 10.860 24.834 0.908 -0.155 6.393 72 001 H231 1H23 H 0 0 N N N 35.777 13.801 23.914 2.901 -1.378 5.723 73 001 H241 1H24 H 0 0 N N N 36.559 12.318 20.047 6.463 0.689 5.207 74 001 H251 1H25 H 0 0 N N N 34.887 10.435 20.328 5.283 2.851 5.224 75 001 H261 1H26 H 0 0 N N N 33.636 10.252 22.502 2.813 2.885 5.499 76 001 H271 1H27 H 0 0 N N N 31.522 14.845 25.588 -3.466 -0.388 3.988 77 001 H272 2H27 H 0 0 N N N 31.669 15.800 24.195 -3.511 1.389 3.898 78 001 H281 1H28 H 0 0 N N N 29.543 16.698 24.627 -3.570 1.262 1.422 79 001 H282 2H28 H 0 0 N N N 28.848 15.243 24.152 -3.525 -0.515 1.512 80 001 H291 1H29 H 0 0 N N N 28.818 14.294 26.469 -5.653 -0.505 2.785 81 001 H292 2H29 H 0 0 N N N 30.104 15.237 27.001 -5.698 1.272 2.695 82 001 H311 1H31 H 0 0 N N N 26.807 15.949 25.218 -6.040 -1.859 0.808 83 001 H321 1H32 H 0 0 N N N 25.199 17.701 25.964 -7.113 -1.998 -1.404 84 001 H331 1H33 H 0 0 N N N 25.745 19.139 27.945 -7.704 0.061 -2.618 85 001 H341 1H34 H 0 0 N N N 27.906 18.794 29.182 -7.223 2.260 -1.619 86 001 H351 1H35 H 0 0 N N N 29.511 17.039 28.429 -6.154 2.399 0.595 87 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 001 C01 C02 DOUB Y N 1 001 C01 C06 SING Y N 2 001 C01 C10 SING N N 3 001 C02 C03 SING Y N 4 001 C02 H021 SING N N 5 001 C03 C04 DOUB Y N 6 001 C03 O03 SING N N 7 001 C04 C05 SING Y N 8 001 C04 O04 SING N N 9 001 C05 C06 DOUB Y N 10 001 C05 O05 SING N N 11 001 C06 H061 SING N N 12 001 O03 C07 SING N N 13 001 C07 H071 SING N N 14 001 C07 H072 SING N N 15 001 C07 H073 SING N N 16 001 O04 C08 SING N N 17 001 C08 H081 SING N N 18 001 C08 H082 SING N N 19 001 C08 H083 SING N N 20 001 O05 C09 SING N N 21 001 C09 H091 SING N N 22 001 C09 H092 SING N N 23 001 C09 H093 SING N N 24 001 C10 F10 SING N N 25 001 C10 F11 SING N N 26 001 C10 C11 SING N N 27 001 C11 O11 DOUB N N 28 001 C11 N12 SING N N 29 001 N12 C12 SING N N 30 001 N12 C16 SING N N 31 001 C12 C13 SING N N 32 001 C12 H121 SING N N 33 001 C12 H122 SING N N 34 001 C13 C14 SING N N 35 001 C13 H131 SING N N 36 001 C13 H132 SING N N 37 001 C14 C15 SING N N 38 001 C14 H141 SING N N 39 001 C14 H142 SING N N 40 001 C15 C16 SING N N 41 001 C15 H151 SING N N 42 001 C15 H152 SING N N 43 001 C16 C17 SING N N 44 001 C16 H161 SING N N 45 001 C17 O17 DOUB N N 46 001 C17 O18 SING N N 47 001 O18 C18 SING N N 48 001 C18 C19 SING N N 49 001 C18 C27 SING N N 50 001 C18 H181 SING N N 51 001 C19 C20 SING N N 52 001 C19 H191 SING N N 53 001 C19 H192 SING N N 54 001 C20 C21 SING N N 55 001 C20 H201 SING N N 56 001 C20 H202 SING N N 57 001 C21 C22 SING N N 58 001 C21 H211 SING N N 59 001 C21 H212 SING N N 60 001 C22 C23 DOUB Y N 61 001 C22 C26 SING Y N 62 001 C23 N23 SING Y N 63 001 C23 H231 SING N N 64 001 N23 C24 DOUB Y N 65 001 C24 C25 SING Y N 66 001 C24 H241 SING N N 67 001 C25 C26 DOUB Y N 68 001 C25 H251 SING N N 69 001 C26 H261 SING N N 70 001 C27 C28 SING N N 71 001 C27 H271 SING N N 72 001 C27 H272 SING N N 73 001 C28 C29 SING N N 74 001 C28 H281 SING N N 75 001 C28 H282 SING N N 76 001 C29 C30 SING N N 77 001 C29 H291 SING N N 78 001 C29 H292 SING N N 79 001 C30 C31 DOUB Y N 80 001 C30 C35 SING Y N 81 001 C31 C32 SING Y N 82 001 C31 H311 SING N N 83 001 C32 C33 DOUB Y N 84 001 C32 H321 SING N N 85 001 C33 C34 SING Y N 86 001 C33 H331 SING N N 87 001 C34 C35 DOUB Y N 88 001 C34 H341 SING N N 89 001 C35 H351 SING N N 90 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 001 SMILES ACDLabs 10.04 O=C(N3C(C(=O)OC(CCCc1ccccc1)CCCc2cccnc2)CCCC3)C(F)(F)c4cc(OC)c(OC)c(OC)c4 001 InChI InChI 1.01 InChI=1/C35H42F2N2O6/c1-42-30-22-27(23-31(43-2)32(30)44-3)35(36,37)34(41)39-21-8-7-19-29(39)33(40)45-28(17-9-14-25-12-5-4-6-13-25)18-10-15-26-16-11-20-38-24-26/h4-6,11-13,16,20,22-24,28-29H,7-10,14-15,17-19,21H2,1-3H3/t28-,29-/m0/s1 001 SMILES_CANONICAL CACTVS 3.341 COc1cc(cc(OC)c1OC)C(F)(F)C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CCCc3ccccc3)CCCc4cccnc4 001 SMILES CACTVS 3.341 COc1cc(cc(OC)c1OC)C(F)(F)C(=O)N2CCCC[CH]2C(=O)O[CH](CCCc3ccccc3)CCCc4cccnc4 001 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1cc(cc(c1OC)OC)C(C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CCCc3ccccc3)CCCc4cccnc4)(F)F 001 SMILES "OpenEye OEToolkits" 1.5.0 COc1cc(cc(c1OC)OC)C(C(=O)N2CCCCC2C(=O)OC(CCCc3ccccc3)CCCc4cccnc4)(F)F # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 001 "SYSTEMATIC NAME" ACDLabs 10.04 "(1S)-4-phenyl-1-(3-pyridin-3-ylpropyl)butyl (2S)-1-[difluoro(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate" 001 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(4S)-1-phenyl-7-pyridin-3-yl-heptan-4-yl] (2S)-1-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate" # data_002 # _chem_comp.id 002 _chem_comp.name N-[(2R)-2-BENZYL-4-(HYDROXYAMINO)-4-OXOBUTANOYL]-L-ISOLEUCYL-L-LEUCINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H35 N3 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-02-02 _chem_comp.pdbx_modified_date 2007-08-16 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 449.541 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 002 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2FV9 _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal 002 C1 C1 C 0 1 N N S 46.822 28.736 39.606 -1.036 0.293 0.447 1 002 C2 C2 C 0 1 N N S 47.362 28.034 38.343 -1.041 1.804 0.685 2 002 C3 C3 C 0 1 N N N 47.592 29.054 37.227 -2.288 2.191 1.482 3 002 C4 C4 C 0 1 N N N 48.413 28.490 36.077 -2.201 1.595 2.888 4 002 C5 C5 C 0 1 N N N 47.164 31.038 40.170 1.298 -0.400 0.528 5 002 C6 C6 C 0 1 N N N 46.616 27.699 40.714 -2.203 -0.081 -0.431 6 002 C7 C7 C 0 1 N N S 45.033 26.134 41.646 -4.574 -0.548 -0.745 7 002 C8 C8 C 0 1 N N N 44.110 26.453 42.830 -5.705 -1.025 0.168 8 002 C9 C9 C 0 1 N N N 49.255 34.145 39.314 3.102 1.743 -0.050 9 002 C10 C10 C 0 1 N N N 48.267 33.014 39.174 3.051 0.539 -0.954 10 002 C11 C11 C 0 1 N N N 44.371 25.081 40.768 -5.072 0.577 -1.616 11 002 C12 C12 C 0 1 N N N 46.362 26.955 37.909 -1.048 2.533 -0.660 12 002 N3 N3 N 0 1 N N N 47.721 29.826 39.993 0.214 -0.094 -0.212 13 002 O6 O6 O 0 1 N N N 47.572 27.258 41.353 -2.016 -0.388 -1.589 14 002 O1 O1 O 0 1 N N N 44.776 23.902 40.843 -4.546 1.663 -1.559 15 002 O2 O2 O 0 1 N N N 49.764 36.278 39.767 3.491 4.079 0.300 16 002 C13 C13 C 0 1 N N N 44.829 27.070 44.037 -5.227 -2.228 0.984 17 002 C20 C20 C 0 1 N N N 46.070 26.260 44.416 -6.295 -2.601 2.015 18 002 C21 C21 C 0 1 N N N 43.884 27.145 45.240 -4.984 -3.415 0.050 19 002 N1 N1 N 0 1 N N N 48.758 35.374 39.517 3.443 2.947 -0.549 20 002 O3 O3 O 0 1 N N N 50.462 33.928 39.241 2.836 1.629 1.128 21 002 C22 C22 C 0 1 N N R 48.164 32.160 40.439 2.615 -0.686 -0.148 22 002 C23 C23 C 0 1 N N N 47.734 32.989 41.662 3.673 -1.004 0.911 23 002 O4 O4 O 0 1 N N N 45.963 31.279 40.109 1.215 -0.446 1.737 24 002 N2 N2 N 0 1 N N N 45.328 27.357 40.908 -3.454 -0.074 0.071 25 002 O5 O5 O 0 1 N N N 43.450 25.442 40.002 -6.101 0.373 -2.453 26 002 C14 C14 C 0 1 Y N N 47.872 32.180 42.937 4.945 -1.443 0.233 27 002 C15 C15 C 0 1 Y N N 49.078 32.236 43.691 5.955 -0.528 0.000 28 002 C16 C16 C 0 1 Y N N 49.197 31.509 44.911 7.122 -0.931 -0.622 29 002 C17 C17 C 0 1 Y N N 48.108 30.717 45.376 7.280 -2.248 -1.010 30 002 C18 C18 C 0 1 Y N N 46.912 30.633 44.610 6.270 -3.163 -0.776 31 002 C19 C19 C 0 1 Y N N 46.792 31.365 43.390 5.105 -2.761 -0.151 32 002 H1 H1 H 0 1 N N N 45.842 29.195 39.406 -1.120 -0.226 1.402 33 002 H2 H2 H 0 1 N N N 48.329 27.559 38.563 -0.150 2.086 1.246 34 002 H31 1H3 H 0 1 N N N 48.153 29.898 37.656 -3.175 1.805 0.978 35 002 H32 2H3 H 0 1 N N N 46.613 29.366 36.835 -2.353 3.277 1.551 36 002 H41 1H4 H 0 1 N N N 48.839 27.520 36.372 -3.041 1.949 3.486 37 002 H42 2H4 H 0 1 N N N 49.226 29.188 35.830 -2.233 0.507 2.825 38 002 H43 3H4 H 0 1 N N N 47.767 28.354 35.197 -1.267 1.905 3.356 39 002 H7 H7 H 0 1 N N N 45.990 25.727 42.003 -4.241 -1.373 -1.374 40 002 H81 1H8 H 0 1 N N N 43.681 25.498 43.167 -5.992 -0.219 0.843 41 002 H82 2H8 H 0 1 N N N 43.351 27.170 42.485 -6.563 -1.315 -0.438 42 002 H101 1H10 H 0 0 N N N 48.618 32.363 38.359 4.039 0.361 -1.379 43 002 H102 2H10 H 0 0 N N N 47.276 33.442 38.963 2.337 0.718 -1.758 44 002 H121 1H12 H 0 0 N N N 45.442 27.047 38.505 -0.961 3.606 -0.493 45 002 H122 2H12 H 0 0 N N N 46.804 25.960 38.068 -0.208 2.189 -1.264 46 002 H123 3H12 H 0 0 N N N 46.123 27.084 36.843 -1.981 2.321 -1.182 47 002 HN3 HN3 H 0 1 N N N 48.702 29.676 40.120 0.261 -0.130 -1.180 48 002 HO2 HO2 H 0 1 N N N 50.212 36.486 38.956 3.753 4.830 -0.249 49 002 H13 H13 H 0 1 N N N 45.144 28.085 43.753 -4.300 -1.974 1.497 50 002 H201 1H20 H 0 0 N N N 45.761 25.304 44.864 -5.994 -3.509 2.537 51 002 H202 2H20 H 0 0 N N N 46.671 26.828 45.142 -6.406 -1.789 2.733 52 002 H203 3H20 H 0 0 N N N 46.671 26.066 43.515 -7.245 -2.770 1.509 53 002 H211 1H21 H 0 0 N N N 43.223 26.266 45.242 -4.224 -3.149 -0.685 54 002 H212 2H21 H 0 0 N N N 43.277 28.060 45.173 -4.644 -4.272 0.631 55 002 H213 3H21 H 0 0 N N N 44.473 27.163 46.169 -5.911 -3.669 -0.463 56 002 HN1 HN1 H 0 1 N N N 47.785 35.603 39.490 3.656 3.039 -1.491 57 002 H22 H22 H 0 1 N N N 49.155 31.746 40.677 2.502 -1.540 -0.816 58 002 H231 1H23 H 0 0 N N N 46.680 33.278 41.540 3.868 -0.113 1.508 59 002 H232 2H23 H 0 0 N N N 48.373 33.882 41.733 3.311 -1.803 1.558 60 002 HN2 HN2 H 0 1 N N N 44.589 27.930 40.553 -3.612 0.245 0.974 61 002 HO5 HO5 H 0 1 N N N 43.132 24.692 39.513 -6.421 1.094 -3.012 62 002 H15 H15 H 0 1 N N N 49.906 32.832 43.337 5.832 0.501 0.303 63 002 H16 H16 H 0 1 N N N 50.112 31.558 45.483 7.911 -0.216 -0.804 64 002 H17 H17 H 0 1 N N N 48.190 30.180 46.310 8.191 -2.563 -1.496 65 002 H18 H18 H 0 1 N N N 46.095 30.015 44.951 6.393 -4.192 -1.080 66 002 H19 H19 H 0 1 N N N 45.883 31.302 42.810 4.316 -3.476 0.032 67 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 002 C1 C2 SING N N 1 002 C1 C6 SING N N 2 002 C1 N3 SING N N 3 002 C1 H1 SING N N 4 002 C2 C3 SING N N 5 002 C2 C12 SING N N 6 002 C2 H2 SING N N 7 002 C3 C4 SING N N 8 002 C3 H31 SING N N 9 002 C3 H32 SING N N 10 002 C4 H41 SING N N 11 002 C4 H42 SING N N 12 002 C4 H43 SING N N 13 002 C5 N3 SING N N 14 002 C5 C22 SING N N 15 002 C5 O4 DOUB N N 16 002 C6 O6 DOUB N N 17 002 C6 N2 SING N N 18 002 C7 C8 SING N N 19 002 C7 C11 SING N N 20 002 C7 N2 SING N N 21 002 C7 H7 SING N N 22 002 C8 C13 SING N N 23 002 C8 H81 SING N N 24 002 C8 H82 SING N N 25 002 C9 C10 SING N N 26 002 C9 N1 SING N N 27 002 C9 O3 DOUB N N 28 002 C10 C22 SING N N 29 002 C10 H101 SING N N 30 002 C10 H102 SING N N 31 002 C11 O1 DOUB N N 32 002 C11 O5 SING N N 33 002 C12 H121 SING N N 34 002 C12 H122 SING N N 35 002 C12 H123 SING N N 36 002 N3 HN3 SING N N 37 002 O2 N1 SING N N 38 002 O2 HO2 SING N N 39 002 C13 C20 SING N N 40 002 C13 C21 SING N N 41 002 C13 H13 SING N N 42 002 C20 H201 SING N N 43 002 C20 H202 SING N N 44 002 C20 H203 SING N N 45 002 C21 H211 SING N N 46 002 C21 H212 SING N N 47 002 C21 H213 SING N N 48 002 N1 HN1 SING N N 49 002 C22 C23 SING N N 50 002 C22 H22 SING N N 51 002 C23 C14 SING N N 52 002 C23 H231 SING N N 53 002 C23 H232 SING N N 54 002 N2 HN2 SING N N 55 002 O5 HO5 SING N N 56 002 C14 C15 DOUB Y N 57 002 C14 C19 SING Y N 58 002 C15 C16 SING Y N 59 002 C15 H15 SING N N 60 002 C16 C17 DOUB Y N 61 002 C16 H16 SING N N 62 002 C17 C18 SING Y N 63 002 C17 H17 SING N N 64 002 C18 C19 DOUB Y N 65 002 C18 H18 SING N N 66 002 C19 H19 SING N N 67 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 002 SMILES ACDLabs 10.04 O=C(O)C(NC(=O)C(NC(=O)C(Cc1ccccc1)CC(=O)NO)C(C)CC)CC(C)C 002 InChI InChI 1.01 InChI=1/C23H35N3O6/c1-5-15(4)20(22(29)24-18(23(30)31)11-14(2)3)25-21(28)17(13-19(27)26-32)12-16-9-7-6-8-10-16/h6-10,14-15,17-18,20,32H,5,11-13H2,1-4H3,(H,24,29)(H,25,28)(H,26,27)(H,30,31)/t15-,17+,18-,20-/m0/s1 002 SMILES_CANONICAL CACTVS 3.341 CC[C@H](C)[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(O)=O 002 SMILES CACTVS 3.341 CC[CH](C)[CH](NC(=O)[CH](CC(=O)NO)Cc1ccccc1)C(=O)N[CH](CC(C)C)C(O)=O 002 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](Cc1ccccc1)CC(=O)NO 002 SMILES "OpenEye OEToolkits" 1.5.0 CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(Cc1ccccc1)CC(=O)NO # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 002 "SYSTEMATIC NAME" ACDLabs 10.04 N-[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]-L-isoleucyl-L-leucine 002 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[(2S,3S)-2-[[(2R)-4-(hydroxyamino)-4-oxo-2-(phenylmethyl)butanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoic acid" # data_003 # _chem_comp.id 003 _chem_comp.name 5-METHYL-7-(2-METHYLPROPYL)-2-(NAPHTHALEN-1-YLMETHYL)-3-PYRIDIN-4-YL-2H-PYRAZOLO[3,4-D]PYRIMIDINE-4,6(5H,7H)-DIONE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H25 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-02-06 _chem_comp.pdbx_modified_date 2007-08-16 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 439.509 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 003 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _chem_comp.pdbx_processing_site ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal 003 C2 C2 C 0 1 Y N N 15.229 56.504 36.336 0.071 -2.140 -2.375 1 003 O11 O11 O 0 1 N N N 15.872 55.553 35.883 0.090 -1.324 -3.304 2 003 N3 N3 N 0 1 Y N N 15.347 56.832 37.680 0.374 -1.773 -1.041 3 003 C7 C7 C 0 1 N N N 16.244 56.066 38.574 0.724 -0.393 -0.720 4 003 C8 C8 C 0 1 N N N 17.632 56.714 38.844 2.235 -0.149 -0.826 5 003 C10 C10 C 0 1 N N N 18.576 56.443 37.657 2.774 -0.448 -2.226 6 003 C9 C9 C 0 1 N N N 18.283 56.135 40.116 2.620 1.265 -0.391 7 003 C4 C4 C 0 1 Y N N 14.636 57.891 38.181 0.337 -2.737 -0.032 8 003 N16 N16 N 0 1 Y N N 14.628 58.344 39.361 0.595 -2.551 1.268 9 003 N15 N15 N 0 1 Y N N 13.787 59.404 39.418 0.422 -3.776 1.799 10 003 C23 C23 C 0 1 N N N 13.574 60.201 40.652 0.622 -3.954 3.220 11 003 C24 C24 C 0 1 Y N N 14.177 61.615 40.365 1.875 -3.266 3.689 12 003 C29 C29 C 0 1 Y N N 15.574 61.787 40.020 1.865 -1.937 4.131 13 003 C30 C30 C 0 1 Y N N 16.491 60.678 39.950 0.684 -1.177 4.159 14 003 C31 C31 C 0 1 Y N N 17.854 60.879 39.603 0.699 0.145 4.604 15 003 C32 C32 C 0 1 Y N N 18.324 62.192 39.315 1.891 0.725 5.025 16 003 C33 C33 C 0 1 Y N N 17.437 63.304 39.377 3.074 -0.015 5.003 17 003 C28 C28 C 0 1 Y N N 16.071 63.112 39.727 3.078 -1.347 4.559 18 003 C27 C27 C 0 1 Y N N 15.198 64.232 39.783 4.259 -2.106 4.530 19 003 C26 C26 C 0 1 Y N N 13.829 64.056 40.129 4.244 -3.429 4.086 20 003 C25 C25 C 0 1 Y N N 13.322 62.761 40.417 3.051 -4.009 3.665 21 003 C14 C14 C 0 1 Y N N 13.224 59.615 38.219 0.065 -4.728 0.890 22 003 C17 C17 C 0 1 Y N N 12.214 60.722 37.880 -0.171 -6.110 1.237 23 003 C22 C22 C 0 1 Y N N 10.902 60.683 38.443 0.876 -7.023 1.210 24 003 C21 C21 C 0 1 Y N N 9.981 61.718 38.139 0.597 -8.337 1.551 25 003 N20 N20 N 0 1 Y N N 10.356 62.748 37.310 -0.628 -8.783 1.908 26 003 C19 C19 C 0 1 Y N N 11.609 62.812 36.753 -1.620 -7.865 1.922 27 003 C18 C18 C 0 1 Y N N 12.564 61.805 37.024 -1.446 -6.529 1.598 28 003 C5 C5 C 0 1 Y N N 13.722 58.699 37.372 0.004 -4.071 -0.312 29 003 C6 C6 C 0 1 Y N N 13.620 58.311 35.947 -0.320 -4.555 -1.621 30 003 O13 O13 O 0 1 N N N 12.881 58.941 35.211 -0.606 -5.728 -1.838 31 003 N1 N1 N 0 1 Y N N 14.371 57.239 35.521 -0.262 -3.524 -2.591 32 003 C12 C12 C 0 1 N N N 14.267 56.869 34.104 -0.572 -3.887 -3.971 33 003 H7C1 1H7C H 0 0 N N N 16.376 55.029 38.186 0.367 -0.171 0.291 34 003 H7C2 2H7C H 0 0 N N N 15.729 55.851 39.539 0.188 0.265 -1.413 35 003 H8 H8 H 0 1 N N N 17.471 57.809 38.979 2.721 -0.849 -0.134 36 003 H101 1H10 H 0 0 N N N 18.138 56.779 36.688 2.392 0.258 -2.970 37 003 H102 2H10 H 0 0 N N N 18.659 55.355 37.428 3.868 -0.381 -2.237 38 003 H103 3H10 H 0 0 N N N 19.571 56.908 37.851 2.500 -1.460 -2.541 39 003 H9C1 1H9C H 0 0 N N N 18.352 55.023 40.070 2.212 2.023 -1.068 40 003 H9C2 2H9C H 0 0 N N N 17.609 56.228 40.999 3.709 1.381 -0.379 41 003 H9C3 3H9C H 0 0 N N N 19.278 56.599 40.310 2.251 1.476 0.618 42 003 H231 1H23 H 0 0 N N N 13.988 59.719 41.569 0.659 -5.030 3.428 43 003 H232 2H23 H 0 0 N N N 12.510 60.231 40.983 -0.262 -3.567 3.741 44 003 H25 H25 H 0 1 N N N 12.258 62.645 40.683 3.053 -5.040 3.321 45 003 H30 H30 H 0 1 N N N 16.142 59.654 40.167 -0.268 -1.595 3.838 46 003 H31 H31 H 0 1 N N N 18.544 60.020 39.557 -0.221 0.722 4.622 47 003 H32 H32 H 0 1 N N N 19.381 62.349 39.042 1.902 1.755 5.372 48 003 H33 H33 H 0 1 N N N 17.809 64.318 39.153 3.995 0.459 5.338 49 003 H27 H27 H 0 1 N N N 15.584 65.240 39.557 5.203 -1.673 4.855 50 003 H26 H26 H 0 1 N N N 13.156 64.929 40.174 5.164 -4.006 4.069 51 003 H22 H22 H 0 1 N N N 10.601 59.857 39.110 1.884 -6.732 0.935 52 003 H18 H18 H 0 1 N N N 13.569 61.863 36.573 -2.288 -5.845 1.628 53 003 H21 H21 H 0 1 N N N 8.959 61.722 38.553 1.379 -9.090 1.547 54 003 H19 H19 H 0 1 N N N 11.846 63.664 36.094 -2.596 -8.243 2.210 55 003 H121 1H12 H 0 0 N N N 14.002 55.789 34.029 0.348 -3.963 -4.555 56 003 H122 2H12 H 0 0 N N N 15.287 56.871 33.653 -1.217 -3.130 -4.425 57 003 H123 3H12 H 0 0 N N N 13.580 57.457 33.452 -1.089 -4.850 -4.001 58 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 003 C2 O11 DOUB N N 1 003 C2 N3 SING Y N 2 003 C2 N1 SING Y N 3 003 N3 C7 SING N N 4 003 N3 C4 SING Y N 5 003 C7 C8 SING N N 6 003 C7 H7C1 SING N N 7 003 C7 H7C2 SING N N 8 003 C8 C10 SING N N 9 003 C8 C9 SING N N 10 003 C8 H8 SING N N 11 003 C10 H101 SING N N 12 003 C10 H102 SING N N 13 003 C10 H103 SING N N 14 003 C9 H9C1 SING N N 15 003 C9 H9C2 SING N N 16 003 C9 H9C3 SING N N 17 003 C4 N16 DOUB Y N 18 003 C4 C5 SING Y N 19 003 N16 N15 SING Y N 20 003 N15 C23 SING N N 21 003 N15 C14 SING Y N 22 003 C23 C24 SING N N 23 003 C23 H231 SING N N 24 003 C23 H232 SING N N 25 003 C24 C29 SING Y N 26 003 C24 C25 DOUB Y N 27 003 C29 C30 SING Y N 28 003 C29 C28 DOUB Y N 29 003 C30 C31 DOUB Y N 30 003 C30 H30 SING N N 31 003 C31 C32 SING Y N 32 003 C31 H31 SING N N 33 003 C32 C33 DOUB Y N 34 003 C32 H32 SING N N 35 003 C33 C28 SING Y N 36 003 C33 H33 SING N N 37 003 C28 C27 SING Y N 38 003 C27 C26 DOUB Y N 39 003 C27 H27 SING N N 40 003 C26 C25 SING Y N 41 003 C26 H26 SING N N 42 003 C25 H25 SING N N 43 003 C14 C17 SING N N 44 003 C14 C5 DOUB Y N 45 003 C17 C22 SING Y N 46 003 C17 C18 DOUB Y N 47 003 C22 C21 DOUB Y N 48 003 C22 H22 SING N N 49 003 C21 N20 SING Y N 50 003 C21 H21 SING N N 51 003 N20 C19 DOUB Y N 52 003 C19 C18 SING Y N 53 003 C19 H19 SING N N 54 003 C18 H18 SING N N 55 003 C5 C6 SING Y N 56 003 C6 O13 DOUB N N 57 003 C6 N1 SING Y N 58 003 N1 C12 SING N N 59 003 C12 H121 SING N N 60 003 C12 H122 SING N N 61 003 C12 H123 SING N N 62 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 003 SMILES ACDLabs 10.04 O=C3c2c(c1ccncc1)n(nc2N(C(=O)N3C)CC(C)C)Cc5c4ccccc4ccc5 003 InChI InChI 1.01 InChI=1/C26H25N5O2/c1-17(2)15-30-24-22(25(32)29(3)26(30)33)23(19-11-13-27-14-12-19)31(28-24)16-20-9-6-8-18-7-4-5-10-21(18)20/h4-14,17H,15-16H2,1-3H3 003 SMILES_CANONICAL CACTVS 3.341 CC(C)CN1C(=O)N(C)C(=O)c2c1nn(Cc3cccc4ccccc34)c2c5ccncc5 003 SMILES CACTVS 3.341 CC(C)CN1C(=O)N(C)C(=O)c2c1nn(Cc3cccc4ccccc34)c2c5ccncc5 003 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)CN1c2c(c(n(n2)Cc3cccc4c3cccc4)c5ccncc5)C(=O)N(C1=O)C 003 SMILES "OpenEye OEToolkits" 1.5.0 CC(C)CN1c2c(c(n(n2)Cc3cccc4c3cccc4)c5ccncc5)C(=O)N(C1=O)C # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 003 "SYSTEMATIC NAME" ACDLabs 10.04 5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-3-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione 003 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-3-pyridin-4-yl-pyrazolo[4,3-e]pyrimidine-4,6-dione # data_007 # _chem_comp.id 007 _chem_comp.name 1-METHYLAMINE-1-BENZYL-CYCLOPENTANE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H17 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 1-(1-PHENYLCYCLOPENTYL)METHANAMINE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-06-09 _chem_comp.pdbx_modified_date 2007-08-16 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 175.270 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 007 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2BUA _chem_comp.pdbx_processing_site EBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal 007 C1 C1 C 0 1 N N N -5.990 21.236 4.037 -1.169 -0.811 1.498 1 007 C2 C2 C 0 1 N N N -6.032 22.760 4.034 -1.269 -0.094 2.867 2 007 C3 C3 C 0 1 N N N -7.293 20.728 4.694 0.113 -0.235 0.863 3 007 C4 C4 C 0 1 N N N -7.493 23.163 4.187 -0.789 1.340 2.537 4 007 C5 C5 C 0 1 N N N -8.291 21.874 4.411 0.354 1.132 1.524 5 007 C6 C6 C 0 1 Y N N -7.835 19.370 4.077 -0.077 -0.066 -0.622 6 007 C7 C7 C 0 1 Y N N -6.920 18.410 3.538 -0.972 -0.872 -1.300 7 007 C8 C8 C 0 1 Y N N -9.229 19.052 4.035 0.638 0.898 -1.305 8 007 C9 C9 C 0 1 Y N N -7.384 17.200 2.989 -1.147 -0.717 -2.662 9 007 C10 C10 C 0 1 Y N N -9.688 17.837 3.481 0.466 1.050 -2.668 10 007 C11 C11 C 0 1 Y N N -8.768 16.915 2.960 -0.427 0.244 -3.346 11 007 C12 C12 C 0 1 N N N -7.028 20.571 6.227 1.297 -1.166 1.136 12 007 N13 N13 N 0 1 N N N -7.099 19.189 6.734 2.532 -0.546 0.638 13 007 H1C1 1H1C H 0 0 N N N -5.073 20.830 4.524 -2.037 -0.580 0.881 14 007 H1C2 2H1C H 0 0 N N N -5.821 20.806 3.022 -1.075 -1.888 1.638 15 007 H2C1 1H2C H 0 0 N N N -5.544 23.211 3.138 -2.300 -0.084 3.223 16 007 H2C2 2H2C H 0 0 N N N -5.367 23.219 4.803 -0.611 -0.563 3.599 17 007 H4C1 1H4C H 0 0 N N N -7.872 23.770 3.332 -1.596 1.919 2.088 18 007 H4C2 2H4C H 0 0 N N N -7.656 23.924 4.985 -0.418 1.834 3.435 19 007 H5C1 1H5C H 0 0 N N N -9.061 21.979 5.210 1.315 1.134 2.039 20 007 H5C2 2H5C H 0 0 N N N -8.981 21.644 3.566 0.333 1.920 0.770 21 007 H7 H7 H 0 1 N N N -5.838 18.621 3.553 -1.534 -1.623 -0.765 22 007 H8 H8 H 0 1 N N N -9.960 19.770 4.444 1.337 1.528 -0.775 23 007 H9 H9 H 0 1 N N N -6.665 16.471 2.580 -1.846 -1.347 -3.192 24 007 H10 H10 H 0 1 N N N -10.768 17.613 3.458 1.029 1.802 -3.203 25 007 H11 H11 H 0 1 N N N -9.125 15.966 2.527 -0.563 0.365 -4.411 26 007 H121 1H12 H 0 0 N N N -7.717 21.229 6.806 1.136 -2.116 0.628 27 007 H122 2H12 H 0 0 N N N -6.048 21.030 6.497 1.384 -1.337 2.209 28 007 H131 1H13 H 0 0 N N N -8.099 19.037 6.864 3.293 -1.141 0.928 29 007 H132 2H13 H 0 0 N N N -6.715 19.264 7.676 2.494 -0.594 -0.368 30 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 007 C1 C2 SING N N 1 007 C1 C3 SING N N 2 007 C1 H1C1 SING N N 3 007 C1 H1C2 SING N N 4 007 C2 C4 SING N N 5 007 C2 H2C1 SING N N 6 007 C2 H2C2 SING N N 7 007 C3 C5 SING N N 8 007 C3 C6 SING N N 9 007 C3 C12 SING N N 10 007 C4 C5 SING N N 11 007 C4 H4C1 SING N N 12 007 C4 H4C2 SING N N 13 007 C5 H5C1 SING N N 14 007 C5 H5C2 SING N N 15 007 C6 C7 SING Y N 16 007 C6 C8 DOUB Y N 17 007 C7 C9 DOUB Y N 18 007 C7 H7 SING N N 19 007 C8 C10 SING Y N 20 007 C8 H8 SING N N 21 007 C9 C11 SING Y N 22 007 C9 H9 SING N N 23 007 C10 C11 DOUB Y N 24 007 C10 H10 SING N N 25 007 C11 H11 SING N N 26 007 C12 N13 SING N N 27 007 C12 H121 SING N N 28 007 C12 H122 SING N N 29 007 N13 H131 SING N N 30 007 N13 H132 SING N N 31 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 007 SMILES ACDLabs 10.04 c1c(cccc1)C2(CN)CCCC2 007 InChI InChI 1.01 InChI=1/C12H17N/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,13H2 007 SMILES_CANONICAL CACTVS 3.341 NCC1(CCCC1)c2ccccc2 007 SMILES CACTVS 3.341 NCC1(CCCC1)c2ccccc2 007 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C2(CCCC2)CN 007 SMILES "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C2(CCCC2)CN # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 007 "SYSTEMATIC NAME" ACDLabs 10.04 1-(1-phenylcyclopentyl)methanamine 007 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (1-phenylcyclopentyl)methanamine # data_008 # _chem_comp.id 008 _chem_comp.name "(S)-2-[(R)-3-AMINO-4-(2-FLUORO-PHENYL)-BUTYRYL]-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID AMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H22 F N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-06-09 _chem_comp.pdbx_modified_date 2007-08-16 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 355.406 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 008 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2BUC _chem_comp.pdbx_processing_site EBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal 008 F7 F7 F 0 1 N N N -5.722 17.724 4.163 -0.445 1.941 -4.636 1 008 C1 C1 C 0 1 Y N N -7.039 17.928 4.013 -0.500 0.650 -5.031 2 008 C2 C2 C 0 1 Y N N -7.822 16.917 3.458 -0.093 0.299 -6.307 3 008 C3 C3 C 0 1 Y N N -9.193 17.108 3.295 -0.150 -1.020 -6.711 4 008 C4 C4 C 0 1 Y N N -9.775 18.310 3.691 -0.608 -1.991 -5.840 5 008 C5 C5 C 0 1 Y N N -8.991 19.319 4.250 -1.009 -1.642 -4.564 6 008 C6 C6 C 0 1 Y N N -7.618 19.129 4.414 -0.953 -0.323 -4.158 7 008 C8 C8 C 0 1 N N N -6.767 20.227 5.019 -1.391 0.057 -2.767 8 008 C9 C9 C 0 1 N N R -7.136 20.444 6.491 -0.194 -0.019 -1.817 9 008 N10 N10 N 0 1 N N N -6.737 19.273 7.243 0.851 0.907 -2.271 10 008 C11 C11 C 0 1 N N N -6.438 21.670 7.081 -0.639 0.366 -0.405 11 008 C12 C12 C 0 1 N N N -6.954 23.004 6.560 0.539 0.291 0.530 12 008 O13 O13 O 0 1 N N N -7.881 23.049 5.764 1.628 -0.037 0.109 13 008 N14 N14 N 0 1 N N N -6.307 24.103 6.974 0.384 0.591 1.835 14 008 C19 C19 C 0 1 N N N -5.206 24.109 7.940 -0.882 1.120 2.351 15 008 C18 C18 C 0 1 Y N N -5.552 25.059 9.060 -1.240 0.418 3.637 16 008 C20 C20 C 0 1 Y N N -5.421 24.707 10.403 -2.518 0.607 4.144 17 008 C21 C21 C 0 1 Y N N -5.758 25.640 11.387 -2.901 0.000 5.322 18 008 C22 C22 C 0 1 Y N N -6.225 26.905 11.020 -2.004 -0.801 6.003 19 008 C17 C17 C 0 1 Y N N -6.016 26.311 8.697 -0.349 -0.388 4.308 20 008 C23 C23 C 0 1 Y N N -6.350 27.250 9.672 -0.736 -0.994 5.498 21 008 C16 C16 C 0 1 N N N -6.135 26.625 7.221 1.041 -0.667 3.803 22 008 C15 C15 C 0 1 N N S -6.677 25.428 6.417 1.477 0.393 2.801 23 008 C24 C24 C 0 1 N N N -6.210 25.566 4.993 2.719 -0.064 2.081 24 008 O25 O25 O 0 1 N N N -6.992 25.995 4.164 3.661 0.688 1.956 25 008 N26 N26 N 0 1 N N N -4.967 25.216 4.662 2.783 -1.312 1.575 26 008 H2 H2 H 0 1 N N N -7.357 15.966 3.148 0.265 1.057 -6.988 27 008 H3 H3 H 0 1 N N N -9.815 16.311 2.854 0.163 -1.294 -7.708 28 008 H4 H4 H 0 1 N N N -10.859 18.464 3.562 -0.652 -3.023 -6.156 29 008 H5 H5 H 0 1 N N N -9.457 20.269 4.563 -1.366 -2.402 -3.884 30 008 H8C1 1H8C H 0 0 N N N -6.832 21.173 4.432 -2.167 -0.630 -2.430 31 008 H8C2 2H8C H 0 0 N N N -5.678 20.026 4.890 -1.785 1.073 -2.775 32 008 H9 H9 H 0 1 N N N -8.240 20.575 6.576 0.199 -1.035 -1.809 33 008 H101 1H10 H 0 0 N N N -7.522 19.069 7.862 0.444 1.830 -2.263 34 008 H102 2H10 H 0 0 N N N -6.004 19.595 7.875 1.571 0.901 -1.564 35 008 H111 1H11 H 0 0 N N N -5.335 21.597 6.934 -1.032 1.383 -0.412 36 008 H112 2H11 H 0 0 N N N -6.485 21.644 8.195 -1.414 -0.320 -0.067 37 008 H191 1H19 H 0 0 N N N -4.224 24.346 7.467 -0.779 2.189 2.538 38 008 H192 2H19 H 0 0 N N N -4.956 23.087 8.309 -1.670 0.955 1.616 39 008 H20 H20 H 0 1 N N N -5.056 23.705 10.685 -3.218 1.236 3.613 40 008 H21 H21 H 0 1 N N N -5.655 25.378 12.453 -3.897 0.151 5.711 41 008 H22 H22 H 0 1 N N N -6.497 27.636 11.800 -2.296 -1.276 6.928 42 008 H23 H23 H 0 1 N N N -6.708 28.252 9.383 -0.036 -1.620 6.031 43 008 H161 1H16 H 0 0 N N N -6.751 27.539 7.050 1.734 -0.673 4.644 44 008 H162 2H16 H 0 0 N N N -5.166 26.986 6.805 1.058 -1.643 3.318 45 008 H15 H15 H 0 1 N N N -7.790 25.496 6.417 1.678 1.331 3.321 46 008 H261 1H26 H 0 0 N N N -4.650 25.309 3.697 3.582 -1.607 1.112 47 008 H262 2H26 H 0 0 N N N -4.312 24.857 5.356 2.029 -1.915 1.675 48 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 008 F7 C1 SING N N 1 008 C1 C2 DOUB Y N 2 008 C1 C6 SING Y N 3 008 C2 C3 SING Y N 4 008 C2 H2 SING N N 5 008 C3 C4 DOUB Y N 6 008 C3 H3 SING N N 7 008 C4 C5 SING Y N 8 008 C4 H4 SING N N 9 008 C5 C6 DOUB Y N 10 008 C5 H5 SING N N 11 008 C6 C8 SING N N 12 008 C8 C9 SING N N 13 008 C8 H8C1 SING N N 14 008 C8 H8C2 SING N N 15 008 C9 N10 SING N N 16 008 C9 C11 SING N N 17 008 C9 H9 SING N N 18 008 N10 H101 SING N N 19 008 N10 H102 SING N N 20 008 C11 C12 SING N N 21 008 C11 H111 SING N N 22 008 C11 H112 SING N N 23 008 C12 O13 DOUB N N 24 008 C12 N14 SING N N 25 008 N14 C19 SING N N 26 008 N14 C15 SING N N 27 008 C19 C18 SING N N 28 008 C19 H191 SING N N 29 008 C19 H192 SING N N 30 008 C18 C20 DOUB Y N 31 008 C18 C17 SING Y N 32 008 C20 C21 SING Y N 33 008 C20 H20 SING N N 34 008 C21 C22 DOUB Y N 35 008 C21 H21 SING N N 36 008 C22 C23 SING Y N 37 008 C22 H22 SING N N 38 008 C17 C23 DOUB Y N 39 008 C17 C16 SING N N 40 008 C23 H23 SING N N 41 008 C16 C15 SING N N 42 008 C16 H161 SING N N 43 008 C16 H162 SING N N 44 008 C15 C24 SING N N 45 008 C15 H15 SING N N 46 008 C24 O25 DOUB N N 47 008 C24 N26 SING N N 48 008 N26 H261 SING N N 49 008 N26 H262 SING N N 50 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 008 SMILES ACDLabs 10.04 Fc1ccccc1CC(N)CC(=O)N3C(C(=O)N)Cc2c(cccc2)C3 008 InChI InChI 1.01 InChI=1/C20H22FN3O2/c21-17-8-4-3-6-14(17)9-16(22)11-19(25)24-12-15-7-2-1-5-13(15)10-18(24)20(23)26/h1-8,16,18H,9-12,22H2,(H2,23,26)/t16-,18+/m1/s1 008 SMILES_CANONICAL CACTVS 3.341 N[C@@H](CC(=O)N1Cc2ccccc2C[C@H]1C(N)=O)Cc3ccccc3F 008 SMILES CACTVS 3.341 N[CH](CC(=O)N1Cc2ccccc2C[CH]1C(N)=O)Cc3ccccc3F 008 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)C[C@H](N(C2)C(=O)C[C@@H](Cc3ccccc3F)N)C(=O)N 008 SMILES "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)CC(N(C2)C(=O)CC(Cc3ccccc3F)N)C(=O)N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 008 "SYSTEMATIC NAME" ACDLabs 10.04 (3S)-2-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide 008 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3S)-2-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide # data_009 # _chem_comp.id 009 _chem_comp.name (4S)-1,4-dibenzyl-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylamino)benzyl]amino}-2-hydroxypropyl]-2-oxoimidazolidine-4-carboxamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C37 H43 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-03-17 _chem_comp.pdbx_modified_date 2008-05-30 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 605.769 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 009 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3CKR _chem_comp.pdbx_processing_site PDBJ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal 009 C C C 0 1 N N N 30.075 7.267 10.416 -1.642 0.610 0.923 1 009 O O O 0 1 N N N 31.213 7.724 10.253 -1.669 -0.047 1.941 2 009 N N N 0 1 N N N 29.755 5.938 10.241 -0.795 0.279 -0.072 3 009 CA CA C 0 1 N N S 30.742 4.882 9.846 0.169 -0.808 0.119 4 009 CB CB C 0 1 N N N 30.745 3.817 10.981 0.033 -1.817 -1.023 5 009 CG CG C 0 1 Y N N 31.101 4.478 12.284 -1.309 -2.497 -0.935 6 009 CD1 CD1 C 0 1 Y N N 30.239 4.398 13.392 -2.420 -1.914 -1.516 7 009 CD2 CD2 C 0 1 Y N N 32.312 5.214 12.405 -1.429 -3.708 -0.278 8 009 CE1 CE1 C 0 1 Y N N 30.572 5.037 14.599 -3.650 -2.538 -1.435 9 009 CE2 CE2 C 0 1 Y N N 32.646 5.857 13.614 -2.659 -4.332 -0.197 10 009 CZ CZ C 0 1 Y N N 31.769 5.766 14.715 -3.771 -3.746 -0.773 11 009 C1 C1 C 0 1 N N R 30.374 4.286 8.478 1.588 -0.236 0.128 12 009 OG OG O 0 1 N N N 31.337 3.286 8.180 1.887 0.314 -1.157 13 009 C2 C2 C 0 1 N N N 30.434 5.344 7.385 2.585 -1.350 0.451 14 009 N2 N2 N 0 1 N N N 30.725 4.713 6.084 3.933 -0.779 0.577 15 009 C20 C20 C 0 1 N N N 30.886 5.651 4.962 4.919 -1.823 0.888 16 009 C21 C21 C 0 1 Y N N 32.318 6.102 4.960 6.287 -1.201 1.009 17 009 C22 C22 C 0 1 Y N N 32.661 7.469 5.077 6.730 -0.741 2.236 18 009 C23 C23 C 0 1 Y N N 34.024 7.861 5.093 7.984 -0.170 2.352 19 009 C24 C24 C 0 1 Y N N 35.053 6.879 4.994 8.799 -0.058 1.242 20 009 C25 C25 C 0 1 Y N N 34.722 5.491 4.877 8.357 -0.519 0.009 21 009 C26 C26 C 0 1 Y N N 33.350 5.125 4.862 7.098 -1.096 -0.103 22 009 N27 N27 N 0 1 N N N 35.715 4.518 4.782 9.178 -0.406 -1.116 23 009 C28 C28 C 0 1 N N N 36.576 4.239 5.926 10.507 0.199 -0.995 24 009 C29 C29 C 0 1 N N N 35.904 3.761 3.543 8.710 -0.893 -2.416 25 009 C30 C30 C 0 1 N N S 28.857 8.175 10.890 -2.560 1.795 0.766 26 009 N31 N31 N 0 1 N N N 27.647 7.796 10.146 -2.986 1.937 -0.634 27 009 C32 C32 C 0 1 N N N 26.603 7.862 11.001 -4.318 1.813 -0.704 28 009 O33 O33 O 0 1 N N N 25.434 7.619 10.700 -4.936 1.888 -1.748 29 009 N34 N34 N 0 1 N N N 26.982 8.275 12.320 -4.906 1.598 0.480 30 009 C35 C35 C 0 1 N N N 28.413 7.902 12.339 -3.878 1.563 1.531 31 009 C36 C36 C 0 1 N N N 26.092 7.820 13.450 -6.345 1.426 0.694 32 009 C41 C41 C 0 1 Y N N 26.438 6.543 14.181 -6.713 -0.022 0.495 33 009 C42 C42 C 0 1 Y N N 26.109 5.279 13.630 -6.807 -0.867 1.584 34 009 C43 C43 C 0 1 Y N N 27.102 6.599 15.438 -6.962 -0.503 -0.777 35 009 C44 C44 C 0 1 Y N N 27.435 5.412 16.128 -7.299 -1.831 -0.960 36 009 C45 C45 C 0 1 Y N N 26.439 4.093 14.314 -7.144 -2.195 1.402 37 009 C46 C46 C 0 1 Y N N 27.107 4.159 15.566 -7.387 -2.678 0.129 38 009 C51 C51 C 0 1 N N N 29.224 9.702 10.607 -1.873 3.073 1.251 39 009 C52 C52 C 0 1 Y N N 27.633 12.385 12.947 1.648 3.125 -0.110 40 009 C53 C53 C 0 1 Y N N 26.501 12.782 12.186 1.497 3.910 -1.237 41 009 C54 C54 C 0 1 Y N N 26.258 12.195 10.918 0.255 4.424 -1.560 42 009 C55 C55 C 0 1 Y N N 27.135 11.205 10.398 -0.836 4.153 -0.754 43 009 C56 C56 C 0 1 Y N N 28.275 10.787 11.146 -0.684 3.368 0.373 44 009 C57 C57 C 0 1 Y N N 28.514 11.395 12.431 0.558 2.854 0.696 45 009 HN HN H 0 1 N N N 28.805 5.661 10.387 -0.823 0.759 -0.914 46 009 HA HA H 0 1 N N N 31.754 5.297 9.730 -0.028 -1.306 1.069 47 009 HB HB H 0 1 N N N 29.747 3.362 11.061 0.115 -1.298 -1.978 48 009 HBA HBA H 0 1 N N N 31.485 3.036 10.751 0.824 -2.563 -0.945 49 009 HD1 HD1 H 0 1 N N N 29.316 3.843 13.315 -2.325 -0.970 -2.033 50 009 HD2 HD2 H 0 1 N N N 32.983 5.281 11.561 -0.560 -4.166 0.172 51 009 HE1 HE1 H 0 1 N N N 29.903 4.968 15.444 -4.518 -2.082 -1.888 52 009 HE2 HE2 H 0 1 N N N 33.567 6.415 13.697 -2.753 -5.278 0.316 53 009 HZ HZ H 0 1 N N N 32.016 6.255 15.645 -4.732 -4.233 -0.710 54 009 H1 H1 H 0 1 N N N 29.352 3.882 8.518 1.660 0.547 0.883 55 009 HOG HOG H 0 1 N N N 31.552 3.318 7.255 1.843 -0.327 -1.879 56 009 H2 H2 H 0 1 N N N 29.465 5.862 7.328 2.304 -1.829 1.389 57 009 H2A H2A H 0 1 N N N 31.232 6.063 7.623 2.577 -2.089 -0.351 58 009 HN2 HN2 H 0 1 N N N 31.580 4.202 6.178 4.191 -0.275 -0.257 59 009 H20 H20 H 0 1 N N N 30.643 5.152 4.012 4.654 -2.305 1.829 60 009 H20A H20A H 0 0 N N N 30.208 6.510 5.073 4.927 -2.565 0.089 61 009 H22 H22 H 0 1 N N N 31.884 8.215 5.154 6.095 -0.827 3.105 62 009 H23 H23 H 0 1 N N N 34.283 8.906 5.180 8.327 0.189 3.311 63 009 H24 H24 H 0 1 N N N 36.089 7.184 5.007 9.778 0.389 1.334 64 009 H26 H26 H 0 1 N N N 33.083 4.082 4.774 6.753 -1.459 -1.060 65 009 H28 H28 H 0 1 N N N 37.621 4.169 5.590 11.238 -0.575 -0.763 66 009 H28A H28A H 0 0 N N N 36.481 5.051 6.663 10.773 0.681 -1.935 67 009 H28B H28B H 0 0 N N N 36.275 3.287 6.388 10.497 0.940 -0.196 68 009 H29 H29 H 0 1 N N N 35.951 4.456 2.692 8.192 -0.090 -2.940 69 009 H29A H29A H 0 0 N N N 36.842 3.189 3.602 9.563 -1.222 -3.009 70 009 H29B H29B H 0 0 N N N 35.060 3.069 3.404 8.027 -1.729 -2.267 71 009 HN31 HN31 H 0 0 N N N 27.604 7.536 9.181 -2.395 2.095 -1.387 72 009 H35 H35 H 0 1 N N N 28.556 6.847 12.617 -3.868 0.590 2.023 73 009 H35A H35A H 0 0 N N N 28.996 8.464 13.083 -4.045 2.359 2.257 74 009 H36 H36 H 0 1 N N N 26.107 8.623 14.201 -6.600 1.730 1.709 75 009 H36A H36A H 0 0 N N N 25.128 7.603 12.966 -6.894 2.042 -0.018 76 009 H42 H42 H 0 1 N N N 25.601 5.225 12.678 -6.616 -0.490 2.578 77 009 H43 H43 H 0 1 N N N 27.354 7.557 15.868 -6.893 0.159 -1.628 78 009 H44 H44 H 0 1 N N N 27.939 5.463 17.082 -7.494 -2.207 -1.953 79 009 H45 H45 H 0 1 N N N 26.184 3.134 13.887 -7.217 -2.856 2.253 80 009 H46 H46 H 0 1 N N N 27.364 3.250 16.089 -7.651 -3.715 -0.013 81 009 H51 H51 H 0 1 N N N 30.205 9.882 11.070 -2.576 3.905 1.202 82 009 H51A H51A H 0 0 N N N 29.171 9.804 9.513 -1.540 2.939 2.280 83 009 H52 H52 H 0 1 N N N 27.823 12.832 13.911 2.618 2.719 0.140 84 009 H53 H53 H 0 1 N N N 25.826 13.531 12.573 2.349 4.122 -1.866 85 009 H54 H54 H 0 1 N N N 25.398 12.503 10.342 0.137 5.038 -2.441 86 009 H55 H55 H 0 1 N N N 26.937 10.767 9.431 -1.806 4.556 -1.006 87 009 H57 H57 H 0 1 N N N 29.375 11.094 13.010 0.676 2.240 1.577 88 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 009 C O DOUB N N 1 009 C N SING N N 2 009 C C30 SING N N 3 009 N CA SING N N 4 009 CA CB SING N N 5 009 CA C1 SING N N 6 009 CB CG SING N N 7 009 CG CD1 DOUB N N 8 009 CG CD2 SING N N 9 009 CD1 CE1 SING N N 10 009 CD2 CE2 DOUB N N 11 009 CE1 CZ DOUB Y N 12 009 CE2 CZ SING Y N 13 009 C1 OG SING Y N 14 009 C1 C2 SING N N 15 009 C2 N2 SING Y N 16 009 N2 C20 SING N N 17 009 C20 C21 SING Y N 18 009 C21 C22 DOUB N N 19 009 C21 C26 SING Y N 20 009 C22 C23 SING N N 21 009 C23 C24 DOUB N N 22 009 C24 C25 SING N N 23 009 C25 C26 DOUB N N 24 009 C25 N27 SING N N 25 009 N27 C28 SING N N 26 009 N27 C29 SING N N 27 009 C30 N31 SING N N 28 009 C30 C35 SING N N 29 009 C30 C51 SING N N 30 009 N31 C32 SING N N 31 009 C32 O33 DOUB N N 32 009 C32 N34 SING N N 33 009 N34 C35 SING N N 34 009 N34 C36 SING Y N 35 009 C36 C41 SING Y N 36 009 C41 C42 DOUB Y N 37 009 C41 C43 SING N N 38 009 C42 C45 SING Y N 39 009 C43 C44 DOUB N N 40 009 C44 C46 SING Y N 41 009 C45 C46 DOUB N N 42 009 C51 C56 SING Y N 43 009 C52 C53 DOUB N N 44 009 C52 C57 SING N N 45 009 C53 C54 SING N N 46 009 C54 C55 DOUB N N 47 009 C55 C56 SING N N 48 009 C56 C57 DOUB N N 49 009 N HN SING N N 50 009 CA HA SING N N 51 009 CB HB SING N N 52 009 CB HBA SING N N 53 009 CD1 HD1 SING N N 54 009 CD2 HD2 SING N N 55 009 CE1 HE1 SING N N 56 009 CE2 HE2 SING N N 57 009 CZ HZ SING N N 58 009 C1 H1 SING N N 59 009 OG HOG SING N N 60 009 C2 H2 SING N N 61 009 C2 H2A SING N N 62 009 N2 HN2 SING N N 63 009 C20 H20 SING N N 64 009 C20 H20A SING N N 65 009 C22 H22 SING N N 66 009 C23 H23 SING N N 67 009 C24 H24 SING Y N 68 009 C26 H26 SING Y N 69 009 C28 H28 SING Y N 70 009 C28 H28A SING N N 71 009 C28 H28B SING Y N 72 009 C29 H29 SING N N 73 009 C29 H29A SING Y N 74 009 C29 H29B SING N N 75 009 N31 HN31 SING Y N 76 009 C35 H35 SING N N 77 009 C35 H35A SING N N 78 009 C36 H36 SING N N 79 009 C36 H36A SING N N 80 009 C42 H42 SING N N 81 009 C43 H43 SING Y N 82 009 C44 H44 SING Y N 83 009 C45 H45 SING N N 84 009 C46 H46 SING Y N 85 009 C51 H51 SING N N 86 009 C51 H51A SING Y N 87 009 C52 H52 SING N N 88 009 C53 H53 SING Y N 89 009 C54 H54 SING N N 90 009 C55 H55 SING Y N 91 009 C57 H57 SING N N 92 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 009 SMILES ACDLabs 10.04 O=C4N(Cc1ccccc1)CC(C(=O)NC(Cc2ccccc2)C(O)CNCc3cccc(N(C)C)c3)(N4)Cc5ccccc5 009 InChI InChI 1.01 InChI=1/C37H43N5O3/c1-41(2)32-20-12-19-31(21-32)24-38-25-34(43)33(22-28-13-6-3-7-14-28)39-35(44)37(23-29-15-8-4-9-16-29)27-42(36(45)40-37)26-30-17-10-5-11-18-30/h3-21,33-34,38,43H,22-27H2,1-2H3,(H,39,44)(H,40,45)/t33-,34+,37-/m0/s1 009 SMILES_CANONICAL CACTVS 3.341 CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@]3(CN(Cc4ccccc4)C(=O)N3)Cc5ccccc5)c1 009 SMILES CACTVS 3.341 CN(C)c1cccc(CNC[CH](O)[CH](Cc2ccccc2)NC(=O)[C]3(CN(Cc4ccccc4)C(=O)N3)Cc5ccccc5)c1 009 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C)c1cccc(c1)CNC[C@H]([C@H](Cc2ccccc2)NC(=O)[C@@]3(CN(C(=O)N3)Cc4ccccc4)Cc5ccccc5)O 009 SMILES "OpenEye OEToolkits" 1.5.0 CN(C)c1cccc(c1)CNCC(C(Cc2ccccc2)NC(=O)C3(CN(C(=O)N3)Cc4ccccc4)Cc5ccccc5)O # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 009 "SYSTEMATIC NAME" ACDLabs 10.04 (4S)-1,4-dibenzyl-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylamino)benzyl]amino}-2-hydroxypropyl]-2-oxoimidazolidine-4-carboxamide 009 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (4S)-N-[(2S,3R)-4-[(3-dimethylaminophenyl)methylamino]-3-hydroxy-1-phenyl-butan-2-yl]-2-oxo-1,4-bis(phenylmethyl)imidazolidine-4-carboxamide # data_012 # _chem_comp.id 012 _chem_comp.name (4S)-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylamino)benzyl]amino}-2-hydroxypropyl]-1-(3-methoxybenzyl)-2-oxoimidazolidine-4-carboxamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H39 N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(S)-1-(3-methoxy-benzyl)-2-oxo-imidazolidine-4-carboxylic acid[(1S,2R)-1-benzyl-3-(3-dimethylamino-benzylamino)-2-hydroxy-propyl]-amide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-03-17 _chem_comp.pdbx_modified_date 2008-05-30 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 545.672 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 012 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3CKP _chem_comp.pdbx_processing_site PDBJ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal 012 C C C 0 1 N N N 30.098 7.404 10.486 -2.003 -1.433 -0.696 1 012 O O O 0 1 N N N 31.233 7.878 10.579 -2.337 -1.531 0.466 2 012 N N N 0 1 N N N 29.760 6.117 10.135 -0.696 -1.370 -1.019 3 012 CA CA C 0 1 N N S 30.717 5.053 9.801 0.322 -1.420 0.034 4 012 CB CB C 0 1 N N N 30.775 4.059 10.990 0.628 -2.879 0.378 5 012 CG CG C 0 1 Y N N 31.135 4.758 12.288 -0.596 -3.521 0.977 6 012 CD1 CD1 C 0 1 Y N N 30.178 4.886 13.329 -1.517 -4.149 0.159 7 012 CD2 CD2 C 0 1 Y N N 32.421 5.311 12.487 -0.796 -3.488 2.344 8 012 CE1 CE1 C 0 1 Y N N 30.509 5.551 14.536 -2.641 -4.739 0.708 9 012 CE2 CE2 C 0 1 Y N N 32.748 5.977 13.693 -1.919 -4.077 2.893 10 012 CZ CZ C 0 1 Y N N 31.790 6.098 14.719 -2.843 -4.701 2.075 11 012 C1 C1 C 0 1 N N R 30.298 4.365 8.491 1.598 -0.733 -0.457 12 012 OG OG O 0 1 N N N 31.234 3.352 8.192 2.147 -1.473 -1.550 13 012 C2 C2 C 0 1 N N N 30.244 5.362 7.347 2.616 -0.674 0.682 14 012 N2 N2 N 0 1 N N N 30.310 4.708 6.021 3.794 0.090 0.248 15 012 C20 C20 C 0 1 N N N 30.752 5.576 4.897 4.796 0.167 1.319 16 012 C21 C21 C 0 1 Y N N 32.179 6.031 5.080 5.986 0.956 0.838 17 012 C22 C22 C 0 1 Y N N 32.488 7.387 5.374 6.025 2.326 1.019 18 012 C23 C23 C 0 1 Y N N 33.831 7.788 5.559 7.115 3.054 0.579 19 012 C24 C24 C 0 1 Y N N 34.871 6.838 5.452 8.170 2.414 -0.042 20 012 C25 C25 C 0 1 Y N N 34.582 5.465 5.154 8.134 1.038 -0.225 21 012 C26 C26 C 0 1 Y N N 33.227 5.089 4.973 7.039 0.309 0.222 22 012 N27 N27 N 0 1 N N N 35.607 4.511 5.046 9.198 0.387 -0.854 23 012 C28 C28 C 0 1 N N N 36.977 4.831 5.471 10.354 1.157 -1.321 24 012 C29 C29 C 0 1 N N N 35.343 3.169 4.506 9.159 -1.065 -1.046 25 012 C30 C30 C 0 1 N N S 28.885 8.245 10.802 -3.050 -1.388 -1.779 26 012 N31 N31 N 0 1 N N N 27.672 7.694 10.223 -4.332 -1.908 -1.280 27 012 C32 C32 C 0 1 N N N 26.735 8.176 11.140 -5.256 -0.942 -1.350 28 012 O33 O33 O 0 1 N N N 25.547 8.070 10.906 -6.410 -1.101 -1.000 29 012 N34 N34 N 0 1 N N N 27.233 8.789 12.317 -4.795 0.216 -1.840 30 012 C35 C35 C 0 1 N N N 28.607 8.331 12.294 -3.368 0.070 -2.163 31 012 C36 C36 C 0 1 N N N 26.444 8.553 13.567 -5.587 1.435 -2.025 32 012 C41 C41 C 0 1 Y N N 26.570 7.233 14.298 -5.518 2.274 -0.775 33 012 C42 C42 C 0 1 Y N N 26.001 6.055 13.761 -4.521 3.219 -0.633 34 012 C43 C43 C 0 1 Y N N 26.097 4.819 14.429 -4.458 3.991 0.518 35 012 C44 C44 C 0 1 Y N N 26.784 4.761 15.676 -5.396 3.811 1.523 36 012 C45 C45 C 0 1 Y N N 27.358 5.931 16.231 -6.391 2.864 1.377 37 012 C46 C46 C 0 1 Y N N 27.251 7.162 15.546 -6.455 2.100 0.226 38 012 O47 O47 O 0 1 N N N 25.491 3.704 13.825 -3.478 4.922 0.660 39 012 C48 C48 C 0 1 N N N 26.393 2.788 13.240 -3.474 5.681 1.872 40 012 HN HN H 0 1 N N N 28.787 5.888 10.105 -0.429 -1.291 -1.948 41 012 HA HA H 0 1 N N N 31.723 5.467 9.640 -0.048 -0.907 0.922 42 012 HB HB H 0 1 N N N 29.788 3.587 11.105 0.913 -3.414 -0.528 43 012 HBA HBA H 0 1 N N N 31.552 3.310 10.775 1.447 -2.918 1.096 44 012 HD1 HD1 H 0 1 N N N 29.189 4.473 13.200 -1.359 -4.179 -0.909 45 012 HD2 HD2 H 0 1 N N N 33.164 5.224 11.708 -0.074 -3.001 2.984 46 012 HE1 HE1 H 0 1 N N N 29.772 5.638 15.320 -3.360 -5.229 0.069 47 012 HE2 HE2 H 0 1 N N N 33.735 6.394 13.827 -2.075 -4.051 3.962 48 012 HZ HZ H 0 1 N N N 32.038 6.607 15.639 -3.721 -5.161 2.504 49 012 H1 H1 H 0 1 N N N 29.294 3.934 8.618 1.362 0.279 -0.786 50 012 HOG HOG H 0 1 N N N 31.444 3.378 7.266 2.380 -2.385 -1.329 51 012 H2 H2 H 0 1 N N N 29.297 5.918 7.414 2.166 -0.188 1.548 52 012 H2A H2A H 0 1 N N N 31.117 6.025 7.438 2.919 -1.686 0.951 53 012 HN2 HN2 H 0 1 N N N 30.961 3.952 6.091 4.191 -0.305 -0.591 54 012 H20 H20 H 0 1 N N N 30.679 5.007 3.959 4.361 0.660 2.189 55 012 H20A H20A H 0 0 N N N 30.105 6.465 4.870 5.114 -0.839 1.593 56 012 H22 H22 H 0 1 N N N 31.694 8.114 5.456 5.201 2.829 1.504 57 012 H23 H23 H 0 1 N N N 34.062 8.819 5.782 7.142 4.124 0.721 58 012 H24 H24 H 0 1 N N N 35.895 7.149 5.596 9.021 2.984 -0.386 59 012 H26 H26 H 0 1 N N N 32.990 4.059 4.748 7.010 -0.762 0.085 60 012 H28 H28 H 0 1 N N N 37.627 4.911 4.587 11.097 1.215 -0.525 61 012 H28A H28A H 0 0 N N N 36.978 5.787 6.014 10.790 0.666 -2.191 62 012 H28B H28B H 0 0 N N N 37.352 4.034 6.130 10.035 2.163 -1.593 63 012 H29 H29 H 0 1 N N N 35.277 3.221 3.409 8.294 -1.327 -1.654 64 012 H29A H29A H 0 0 N N N 36.161 2.491 4.792 10.069 -1.389 -1.549 65 012 H29B H29B H 0 0 N N N 34.393 2.791 4.913 9.084 -1.558 -0.076 66 012 H30 H30 H 0 1 N N N 29.126 9.233 10.383 -2.721 -1.953 -2.651 67 012 HN31 HN31 H 0 0 N N N 27.545 7.133 9.405 -4.483 -2.809 -0.953 68 012 H35 H35 H 0 1 N N N 28.727 7.358 12.793 -2.769 0.762 -1.571 69 012 H35A H35A H 0 0 N N N 29.301 8.991 12.835 -3.198 0.231 -3.228 70 012 H36 H36 H 0 1 N N N 26.760 9.329 14.280 -5.189 2.003 -2.866 71 012 H36A H36A H 0 0 N N N 25.399 8.563 13.223 -6.624 1.167 -2.226 72 012 H42 H42 H 0 1 N N N 25.480 6.104 12.816 -3.791 3.357 -1.417 73 012 H44 H44 H 0 1 N N N 26.867 3.821 16.200 -5.349 4.411 2.421 74 012 H45 H45 H 0 1 N N N 27.877 5.882 17.177 -7.122 2.724 2.159 75 012 H46 H46 H 0 1 N N N 27.688 8.053 15.971 -7.236 1.363 0.112 76 012 H48 H48 H 0 1 N N N 26.627 3.108 12.214 -4.413 6.227 1.961 77 012 H48A H48A H 0 0 N N N 27.318 2.755 13.834 -3.365 5.007 2.722 78 012 H48B H48B H 0 0 N N N 25.936 1.788 13.216 -2.643 6.385 1.857 79 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 012 C O DOUB N N 1 012 C N SING N N 2 012 C C30 SING N N 3 012 N CA SING N N 4 012 CA CB SING N N 5 012 CA C1 SING N N 6 012 CB CG SING N N 7 012 CG CD1 DOUB N N 8 012 CG CD2 SING N N 9 012 CD1 CE1 SING N N 10 012 CD2 CE2 DOUB N N 11 012 CE1 CZ DOUB Y N 12 012 CE2 CZ SING Y N 13 012 C1 OG SING Y N 14 012 C1 C2 SING N N 15 012 C2 N2 SING Y N 16 012 N2 C20 SING N N 17 012 C20 C21 SING Y N 18 012 C21 C22 DOUB N N 19 012 C21 C26 SING Y N 20 012 C22 C23 SING N N 21 012 C23 C24 DOUB N N 22 012 C24 C25 SING N N 23 012 C25 C26 DOUB N N 24 012 C25 N27 SING N N 25 012 N27 C28 SING N N 26 012 N27 C29 SING N N 27 012 C30 N31 SING N N 28 012 C30 C35 SING N N 29 012 N31 C32 SING N N 30 012 C32 O33 DOUB N N 31 012 C32 N34 SING N N 32 012 N34 C35 SING N N 33 012 N34 C36 SING N N 34 012 C36 C41 SING Y N 35 012 C41 C42 DOUB Y N 36 012 C41 C46 SING Y N 37 012 C42 C43 SING N N 38 012 C43 C44 DOUB Y N 39 012 C43 O47 SING N N 40 012 C44 C45 SING Y N 41 012 C45 C46 DOUB N N 42 012 O47 C48 SING Y N 43 012 N HN SING N N 44 012 CA HA SING N N 45 012 CB HB SING N N 46 012 CB HBA SING N N 47 012 CD1 HD1 SING N N 48 012 CD2 HD2 SING N N 49 012 CE1 HE1 SING N N 50 012 CE2 HE2 SING N N 51 012 CZ HZ SING N N 52 012 C1 H1 SING N N 53 012 OG HOG SING N N 54 012 C2 H2 SING N N 55 012 C2 H2A SING N N 56 012 N2 HN2 SING N N 57 012 C20 H20 SING N N 58 012 C20 H20A SING N N 59 012 C22 H22 SING N N 60 012 C23 H23 SING N N 61 012 C24 H24 SING N N 62 012 C26 H26 SING N N 63 012 C28 H28 SING N N 64 012 C28 H28A SING N N 65 012 C28 H28B SING N N 66 012 C29 H29 SING N N 67 012 C29 H29A SING Y N 68 012 C29 H29B SING Y N 69 012 C30 H30 SING Y N 70 012 N31 HN31 SING N N 71 012 C35 H35 SING Y N 72 012 C35 H35A SING N N 73 012 C36 H36 SING Y N 74 012 C36 H36A SING N N 75 012 C42 H42 SING Y N 76 012 C44 H44 SING N N 77 012 C45 H45 SING N N 78 012 C46 H46 SING N N 79 012 C48 H48 SING N N 80 012 C48 H48A SING N N 81 012 C48 H48B SING N N 82 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 012 SMILES ACDLabs 10.04 O=C3NC(C(=O)NC(Cc1ccccc1)C(O)CNCc2cccc(N(C)C)c2)CN3Cc4cc(OC)ccc4 012 InChI InChI 1.01 InChI=1/C31H39N5O4/c1-35(2)25-13-7-11-23(15-25)18-32-19-29(37)27(17-22-9-5-4-6-10-22)33-30(38)28-21-36(31(39)34-28)20-24-12-8-14-26(16-24)40-3/h4-16,27-29,32,37H,17-21H2,1-3H3,(H,33,38)(H,34,39)/t27-,28-,29+/m0/s1 012 SMILES_CANONICAL CACTVS 3.341 COc1cccc(CN2C[C@H](NC2=O)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4cccc(c4)N(C)C)c1 012 SMILES CACTVS 3.341 COc1cccc(CN2C[CH](NC2=O)C(=O)N[CH](Cc3ccccc3)[CH](O)CNCc4cccc(c4)N(C)C)c1 012 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C)c1cccc(c1)CNC[C@H]([C@H](Cc2ccccc2)NC(=O)[C@@H]3CN(C(=O)N3)Cc4cccc(c4)OC)O 012 SMILES "OpenEye OEToolkits" 1.5.0 CN(C)c1cccc(c1)CNCC(C(Cc2ccccc2)NC(=O)C3CN(C(=O)N3)Cc4cccc(c4)OC)O # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 012 "SYSTEMATIC NAME" ACDLabs 10.04 (4S)-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylamino)benzyl]amino}-2-hydroxypropyl]-1-(3-methoxybenzyl)-2-oxoimidazolidine-4-carboxamide 012 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (4S)-N-[(2S,3R)-4-[(3-dimethylaminophenyl)methylamino]-3-hydroxy-1-phenyl-butan-2-yl]-1-[(3-methoxyphenyl)methyl]-2-oxo-imidazolidine-4-carboxamide # data_017 # _chem_comp.id 017 _chem_comp.name (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H37 N3 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "TMC114; UIC-94017" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-01-27 _chem_comp.pdbx_modified_date 2007-08-16 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 547.664 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 017 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal 017 N1 N1 N 0 1 N N N 21.091 28.735 14.067 -2.427 -0.346 -8.620 1 017 C2 C2 C 0 1 Y N N 20.540 27.566 14.519 -1.619 -0.037 -7.524 2 017 C3 C3 C 0 1 Y N N 19.188 27.333 14.210 -2.191 0.418 -6.343 3 017 C4 C4 C 0 1 Y N N 18.626 26.160 14.675 -1.388 0.724 -5.262 4 017 C5 C5 C 0 1 Y N N 19.384 25.216 15.345 -0.017 0.575 -5.353 5 017 C6 C6 C 0 1 Y N N 20.711 25.423 15.721 0.556 0.127 -6.529 6 017 C7 C7 C 0 1 Y N N 21.263 26.646 15.292 -0.240 -0.185 -7.612 7 017 S8 S8 S 0 1 N N N 18.450 23.799 15.993 1.003 0.966 -3.971 8 017 O9 O9 O 0 1 N N N 17.257 23.466 15.069 0.244 1.864 -3.172 9 017 O10 O10 O 0 1 N N N 19.481 22.638 16.240 2.293 1.230 -4.505 10 017 N11 N11 N 0 1 N N N 17.794 24.157 17.584 1.163 -0.412 -3.068 11 017 C12 C12 C 0 1 N N N 18.783 24.426 18.632 2.263 -1.341 -3.338 12 017 C13 C13 C 0 1 N N N 18.400 23.856 20.006 3.134 -1.477 -2.088 13 017 C14 C14 C 0 1 N N N 18.368 22.352 19.893 4.283 -2.447 -2.370 14 017 C15 C15 C 0 1 N N N 19.503 24.335 20.920 3.703 -0.108 -1.711 15 017 C16 C16 C 0 1 N N N 16.505 24.894 17.564 0.204 -0.703 -1.999 16 017 C17 C17 C 0 1 N N R 15.394 23.964 18.158 0.702 -0.093 -0.687 17 017 O18 O18 O 0 1 N N N 14.232 24.764 18.409 0.831 1.321 -0.839 18 017 C19 C19 C 0 1 N N S 15.013 22.828 17.177 -0.298 -0.397 0.428 19 017 N20 N20 N 0 1 N N N 14.132 21.941 17.887 0.177 0.186 1.684 20 017 C21 C21 C 0 1 N N N 14.488 20.675 18.223 -0.135 -0.394 2.859 21 017 O22 O22 O 0 1 N N N 15.587 20.086 17.955 -0.812 -1.403 2.877 22 017 O23 O23 O 0 1 N N N 13.421 20.066 18.952 0.303 0.142 4.014 23 017 C24 C24 C 0 1 N N R 13.505 18.602 19.102 -0.034 -0.483 5.280 24 017 C25 C25 C 0 1 N N N 12.839 18.351 20.485 1.073 -1.464 5.704 25 017 O26 O26 O 0 1 N N N 11.412 18.470 20.284 1.656 -0.957 6.912 26 017 C27 C27 C 0 1 N N R 11.220 17.978 18.968 0.668 -0.145 7.574 27 017 O28 O28 O 0 1 N N N 10.297 18.806 18.291 1.337 0.895 8.301 28 017 C29 C29 C 0 1 N N N 11.042 19.444 17.241 1.542 2.036 7.463 29 017 C30 C30 C 0 1 N N N 12.131 18.432 16.818 0.935 1.717 6.081 30 017 C31 C31 C 0 1 N N S 12.470 17.887 18.213 -0.080 0.570 6.405 31 017 C32 C32 C 0 1 N N N 14.294 23.285 15.896 -1.659 0.203 0.070 32 017 C33 C33 C 0 1 Y N N 12.549 21.750 14.881 -2.793 0.784 2.225 33 017 C34 C34 C 0 1 Y N N 12.148 20.661 14.069 -3.697 0.509 3.233 34 017 C35 C35 C 0 1 Y N N 13.119 19.933 13.391 -4.455 -0.646 3.187 35 017 C36 C36 C 0 1 Y N N 14.471 20.240 13.517 -4.308 -1.526 2.131 36 017 C37 C37 C 0 1 Y N N 14.860 21.326 14.314 -3.406 -1.249 1.120 37 017 C38 C38 C 0 1 Y N N 13.902 22.114 14.968 -2.645 -0.096 1.170 38 017 H11 1H1 H 0 1 N N N 21.928 28.931 14.259 -2.026 -0.665 -9.444 39 017 H12 2H1 H 0 1 N N N 20.610 29.291 13.584 -3.390 -0.243 -8.557 40 017 H3 H3 H 0 1 N N N 18.682 27.956 13.702 -3.262 0.534 -6.271 41 017 H4 H4 H 0 1 N N N 17.701 25.998 14.533 -1.833 1.078 -4.343 42 017 H6 H6 H 0 1 N N N 21.205 24.788 16.227 1.628 0.013 -6.597 43 017 H7 H7 H 0 1 N N N 22.157 26.855 15.535 0.207 -0.540 -8.529 44 017 H121 1H12 H 0 0 N N N 18.902 25.406 18.715 1.857 -2.316 -3.607 45 017 H122 2H12 H 0 0 N N N 19.652 24.040 18.357 2.867 -0.959 -4.161 46 017 H13 H13 H 0 1 N N N 17.513 24.210 20.303 2.530 -1.859 -1.264 47 017 H141 1H14 H 0 0 N N N 17.660 22.086 19.270 4.903 -2.545 -1.479 48 017 H142 2H14 H 0 0 N N N 18.190 21.962 20.775 3.877 -3.423 -2.639 49 017 H143 3H14 H 0 0 N N N 19.232 22.031 19.562 4.887 -2.066 -3.193 50 017 H151 1H15 H 0 0 N N N 19.488 25.314 20.965 4.307 0.272 -2.534 51 017 H152 2H15 H 0 0 N N N 20.369 24.038 20.570 2.885 0.582 -1.509 52 017 H153 3H15 H 0 0 N N N 19.368 23.965 21.817 4.324 -0.206 -0.820 53 017 H161 1H16 H 0 0 N N N 16.273 25.147 16.635 0.106 -1.783 -1.883 54 017 H162 2H16 H 0 0 N N N 16.579 25.721 18.103 -0.764 -0.275 -2.254 55 017 H17 H17 H 0 1 N N N 15.717 23.568 19.018 1.671 -0.521 -0.432 56 017 H18 H18 H 0 1 N N N 13.558 24.200 18.769 -0.046 1.659 -1.063 57 017 H19 H19 H 0 1 N N N 15.841 22.328 16.923 -0.397 -1.477 0.544 58 017 H20 H20 H 0 1 N N N 13.331 22.230 18.111 0.718 0.991 1.670 59 017 H24 H24 H 0 1 N N N 14.433 18.236 19.023 -0.990 -1.000 5.204 60 017 H251 1H25 H 0 0 N N N 13.067 17.448 20.819 1.832 -1.526 4.924 61 017 H252 2H25 H 0 0 N N N 13.152 19.020 21.145 0.644 -2.450 5.886 62 017 H27 H27 H 0 1 N N N 10.827 17.060 19.033 -0.001 -0.731 8.204 63 017 H291 1H29 H 0 0 N N N 11.455 20.283 17.568 2.609 2.233 7.362 64 017 H292 2H29 H 0 0 N N N 10.451 19.659 16.476 1.044 2.905 7.894 65 017 H301 1H30 H 0 0 N N N 11.775 17.729 16.219 1.705 1.368 5.392 66 017 H302 2H30 H 0 0 N N N 12.907 18.875 16.392 0.418 2.586 5.676 67 017 H31 H31 H 0 1 N N N 12.727 16.924 18.129 -1.080 0.924 6.655 68 017 H321 1H32 H 0 0 N N N 14.884 23.905 15.400 -2.014 -0.231 -0.863 69 017 H322 2H32 H 0 0 N N N 13.476 23.783 16.148 -1.561 1.282 -0.044 70 017 H33 H33 H 0 1 N N N 11.898 22.238 15.371 -2.201 1.687 2.261 71 017 H34 H34 H 0 1 N N N 11.230 20.432 13.989 -3.812 1.197 4.058 72 017 H35 H35 H 0 1 N N N 12.855 19.212 12.831 -5.161 -0.861 3.975 73 017 H36 H36 H 0 1 N N N 15.125 19.718 13.067 -4.899 -2.429 2.095 74 017 H37 H37 H 0 1 N N N 15.783 21.530 14.412 -3.292 -1.937 0.296 75 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 017 N1 C2 SING N N 1 017 N1 H11 SING N N 2 017 N1 H12 SING N N 3 017 C2 C3 DOUB Y N 4 017 C2 C7 SING Y N 5 017 C3 C4 SING Y N 6 017 C3 H3 SING N N 7 017 C4 C5 DOUB Y N 8 017 C4 H4 SING N N 9 017 C5 C6 SING Y N 10 017 C5 S8 SING N N 11 017 C6 C7 DOUB Y N 12 017 C6 H6 SING N N 13 017 C7 H7 SING N N 14 017 S8 O9 DOUB N N 15 017 S8 O10 DOUB N N 16 017 S8 N11 SING N N 17 017 N11 C12 SING N N 18 017 N11 C16 SING N N 19 017 C12 C13 SING N N 20 017 C12 H121 SING N N 21 017 C12 H122 SING N N 22 017 C13 C14 SING N N 23 017 C13 C15 SING N N 24 017 C13 H13 SING N N 25 017 C14 H141 SING N N 26 017 C14 H142 SING N N 27 017 C14 H143 SING N N 28 017 C15 H151 SING N N 29 017 C15 H152 SING N N 30 017 C15 H153 SING N N 31 017 C16 C17 SING N N 32 017 C16 H161 SING N N 33 017 C16 H162 SING N N 34 017 C17 O18 SING N N 35 017 C17 C19 SING N N 36 017 C17 H17 SING N N 37 017 O18 H18 SING N N 38 017 C19 N20 SING N N 39 017 C19 C32 SING N N 40 017 C19 H19 SING N N 41 017 N20 C21 SING N N 42 017 N20 H20 SING N N 43 017 C21 O22 DOUB N N 44 017 C21 O23 SING N N 45 017 O23 C24 SING N N 46 017 C24 C25 SING N N 47 017 C24 C31 SING N N 48 017 C24 H24 SING N N 49 017 C25 O26 SING N N 50 017 C25 H251 SING N N 51 017 C25 H252 SING N N 52 017 O26 C27 SING N N 53 017 C27 O28 SING N N 54 017 C27 C31 SING N N 55 017 C27 H27 SING N N 56 017 O28 C29 SING N N 57 017 C29 C30 SING N N 58 017 C29 H291 SING N N 59 017 C29 H292 SING N N 60 017 C30 C31 SING N N 61 017 C30 H301 SING N N 62 017 C30 H302 SING N N 63 017 C31 H31 SING N N 64 017 C32 C38 SING N N 65 017 C32 H321 SING N N 66 017 C32 H322 SING N N 67 017 C33 C34 DOUB Y N 68 017 C33 C38 SING Y N 69 017 C33 H33 SING N N 70 017 C34 C35 SING Y N 71 017 C34 H34 SING N N 72 017 C35 C36 DOUB Y N 73 017 C35 H35 SING N N 74 017 C36 C37 SING Y N 75 017 C36 H36 SING N N 76 017 C37 C38 DOUB Y N 77 017 C37 H37 SING N N 78 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 017 SMILES ACDLabs 10.04 O=S(=O)(c1ccc(N)cc1)N(CC(C)C)CC(O)C(NC(=O)OC2COC3OCCC23)Cc4ccccc4 017 InChI InChI 1.01 InChI=1/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1 017 SMILES_CANONICAL CACTVS 3.341 CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(N)cc4 017 SMILES CACTVS 3.341 CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(N)cc4 017 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)N 017 SMILES "OpenEye OEToolkits" 1.5.0 CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 017 "SYSTEMATIC NAME" ACDLabs 10.04 "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-1-benzyl-2-hydroxypropyl]carbamate" 017 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(3R,3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[5,4-b]furan-3-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenyl-butan-2-yl]carbamate" # data_01K # _chem_comp.id 01K _chem_comp.name "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R,20R)-20-carbamoyl-3-hydroxy-2,2-dimethyl-4,8,14,22-tetraoxo-12-thia-5,9,15,21-tetraazatricos-1-yl dihydrogen diphosphate (non-preferred name)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H53 N10 O19 P3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Lysine-COENZYME A derivative" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-12-13 _chem_comp.pdbx_modified_date 2008-02-08 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 994.794 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 01K _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3BIY _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal 01K O1 O1 O 0 1 N N N -16.465 11.434 3.320 -4.153 0.373 2.105 1 01K P2 P2 P 0 1 N N R -16.039 11.287 1.911 -5.468 1.231 1.750 2 01K O3 O3 O 0 1 N N N -14.415 11.409 1.884 -5.069 2.440 0.764 3 01K P4 P4 P 0 1 N N R -13.443 11.659 0.651 -4.315 3.848 0.969 4 01K O5 O5 O 0 1 N N N -13.738 13.122 0.101 -3.878 4.436 -0.465 5 01K C6 C6 C 0 1 N N N -13.854 14.217 1.004 -3.097 5.623 -0.614 6 01K C7 C7 C 0 1 N N N -14.196 15.507 0.250 -2.862 5.896 -2.101 7 01K C8 C8 C 0 1 N N N -14.483 16.581 1.311 -2.118 4.715 -2.726 8 01K C9 C9 C 0 1 N N N -12.989 15.910 -0.621 -4.209 6.080 -2.804 9 01K C10 C10 C 0 1 N N R -15.428 15.228 -0.665 -2.026 7.168 -2.260 10 01K O11 O11 O 0 1 N N N -16.539 14.735 0.114 -2.777 8.292 -1.798 11 01K C12 C12 C 0 1 N N N -15.895 16.463 -1.443 -0.761 7.041 -1.452 12 01K N13 N13 N 0 1 N N N -17.014 17.022 -0.973 0.184 6.151 -1.814 13 01K C14 C14 C 0 1 N N N -17.664 18.181 -1.619 1.370 5.959 -0.975 14 01K C15 C15 C 0 1 N N N -16.917 19.449 -1.239 2.277 4.902 -1.607 15 01K C16 C16 C 0 1 N N N -16.913 19.705 0.277 3.496 4.705 -0.744 16 01K N17 N17 N 0 1 N N N -16.092 20.656 0.642 4.441 3.815 -1.107 17 01K C18 C18 C 0 1 N N N -16.074 21.086 2.048 5.627 3.623 -0.267 18 01K C19 C19 C 0 1 N N N -14.729 21.151 2.626 6.534 2.566 -0.900 19 01K S20 S20 S 0 1 N N N -14.973 22.115 4.165 8.002 2.328 0.139 20 01K C21 C21 C 0 1 N N N -13.892 23.505 3.639 8.937 1.061 -0.761 21 01K C22 C22 C 0 1 N N N -14.693 24.389 2.696 10.207 0.748 -0.012 22 01K NZ NZ N 0 1 N N N -15.455 25.275 3.317 11.066 -0.171 -0.496 23 01K CE CE C 0 1 N N N -16.291 26.178 2.526 12.300 -0.475 0.232 24 01K CD CD C 0 1 N N N -17.329 26.813 3.413 13.090 -1.544 -0.526 25 01K CG CG C 0 1 N N N -18.267 27.604 2.517 14.379 -1.862 0.234 26 01K CB CB C 0 1 N N N -19.471 28.036 3.316 15.168 -2.930 -0.525 27 01K CA CA C 0 1 N N R -20.738 28.043 2.463 16.458 -3.248 0.235 28 01K N N N 0 1 N N N -21.924 28.503 3.231 16.126 -3.855 1.527 29 01K C C C 0 1 N N N -20.573 28.697 1.074 17.293 -4.208 -0.571 30 01K O O O 0 1 N N N -21.191 28.233 0.131 17.583 -5.293 -0.112 31 01K O33 O33 O 0 1 N N N -17.640 19.122 1.077 3.627 5.346 0.276 32 01K O34 O34 O 0 1 N N N -15.272 16.855 -2.424 -0.593 7.740 -0.475 33 01K O35 O35 O 0 1 N N N -13.836 10.717 -0.418 -3.112 3.646 1.807 34 01K O36 O36 O 0 1 N N N -12.077 11.578 1.204 -5.308 4.887 1.695 35 01K O37 O37 O 0 1 N N N -16.672 12.166 0.891 -6.049 1.781 2.995 36 01K O38 O38 O 0 1 N N N -16.255 9.822 1.450 -6.549 0.283 1.026 37 01K C40 C40 C 0 1 N N R -16.787 7.584 2.158 -8.146 -1.504 0.713 38 01K C41 C41 C 0 1 N N S -17.195 7.183 0.744 -8.909 -2.627 1.440 39 01K O45 O45 O 0 1 N N N -16.783 3.344 0.763 -12.711 -1.803 2.330 40 01K O46 O46 O 0 1 N N N -14.918 5.156 0.907 -11.219 -3.582 3.564 41 01K C54 C54 C 0 1 Y N N -21.258 8.871 2.579 -7.619 -5.293 -2.227 42 01K C63 C63 C 0 1 N N N -22.049 30.867 2.438 16.651 -4.388 3.885 43 01K C61 C61 C 0 1 N N N -22.558 29.682 3.263 16.992 -3.764 2.556 44 01K O62 O62 O 0 1 N N N -23.550 29.838 3.965 18.045 -3.181 2.413 45 01K N64 N64 N 0 1 N N N -19.754 29.745 0.971 17.718 -3.862 -1.803 46 01K O32 O32 O 0 1 N N N -14.646 24.252 1.475 10.457 1.323 1.026 47 01K C39 C39 C 0 1 N N N -15.742 8.713 2.172 -7.179 -0.820 1.681 48 01K O60 O60 O 0 1 N N N -17.954 8.114 2.819 -7.411 -2.113 -0.362 49 01K O42 O42 O 0 1 N N N -17.481 5.764 0.771 -10.316 -2.377 1.409 50 01K P43 P43 P 0 1 N N N -16.270 4.767 0.390 -11.205 -2.200 2.740 51 01K O44 O44 O 0 1 N N N -16.398 4.889 -1.216 -10.625 -1.130 3.581 52 01K C47 C47 C 0 1 N N R -18.479 7.959 0.527 -8.568 -3.903 0.633 53 01K O48 O48 O 0 1 N N N -19.347 7.250 -0.366 -9.721 -4.733 0.478 54 01K C49 C49 C 0 1 N N R -19.069 7.893 1.960 -8.122 -3.315 -0.730 55 01K N50 N50 N 0 1 Y N N -20.022 9.005 2.130 -7.232 -4.247 -1.428 56 01K C51 C51 C 0 1 Y N N -19.814 10.314 1.858 -5.870 -4.235 -1.401 57 01K N52 N52 N 0 1 Y N N -20.938 11.003 2.120 -5.402 -5.204 -2.132 58 01K C53 C53 C 0 1 Y N N -21.842 10.127 2.555 -6.432 -5.895 -2.678 59 01K N55 N55 N 0 1 Y N N -21.971 7.782 2.961 -8.786 -5.792 -2.622 60 01K C56 C56 C 0 1 Y N N -23.234 7.954 3.354 -8.833 -6.838 -3.419 61 01K N57 N57 N 0 1 Y N N -23.822 9.157 3.366 -7.745 -7.441 -3.863 62 01K C58 C58 C 0 1 Y N N -23.155 10.259 2.972 -6.534 -7.008 -3.530 63 01K N59 N59 N 0 1 N N N -23.762 11.449 2.968 -5.400 -7.648 -3.998 64 01K HO1 HO1 H 0 1 N N N -15.699 11.466 3.881 -3.719 -0.019 1.335 65 01K H6 H6 H 0 1 N N N -14.653 14.002 1.729 -3.627 6.465 -0.169 66 01K H6A H6A H 0 1 N N N -12.893 14.353 1.521 -2.138 5.492 -0.113 67 01K H8 H8 H 0 1 N N N -14.552 16.109 2.302 -2.760 3.834 -2.714 68 01K H8A H8A H 0 1 N N N -13.669 17.321 1.313 -1.851 4.956 -3.754 69 01K H8B H8B H 0 1 N N N -15.434 17.082 1.077 -1.213 4.512 -2.153 70 01K H9 H9 H 0 1 N N N -13.308 16.006 -1.669 -4.713 6.958 -2.400 71 01K H9A H9A H 0 1 N N N -12.589 16.873 -0.270 -4.045 6.215 -3.873 72 01K H9B H9B H 0 1 N N N -12.208 15.139 -0.545 -4.828 5.198 -2.639 73 01K H10 H10 H 0 1 N N N -15.094 14.473 -1.391 -1.773 7.307 -3.311 74 01K HO11 HO11 H 0 0 N N N -16.269 14.627 1.018 -3.037 8.237 -0.868 75 01K HN13 HN13 H 0 0 N N N -17.430 16.639 -0.148 0.080 5.638 -2.630 76 01K H14 H14 H 0 1 N N N -17.642 18.054 -2.711 1.913 6.901 -0.892 77 01K H14A H14A H 0 0 N N N -18.709 18.253 -1.283 1.063 5.628 0.017 78 01K H15 H15 H 0 1 N N N -15.875 19.353 -1.577 1.734 3.961 -1.690 79 01K H15A H15A H 0 0 N N N -17.431 20.295 -1.719 2.584 5.233 -2.599 80 01K HN17 HN17 H 0 0 N N N -15.485 21.085 -0.027 4.337 3.302 -1.923 81 01K H18 H18 H 0 1 N N N -16.519 22.091 2.104 6.170 4.565 -0.184 82 01K H18A H18A H 0 0 N N N -16.638 20.337 2.623 5.320 3.292 0.725 83 01K H19 H19 H 0 1 N N N -14.331 20.147 2.837 5.991 1.624 -0.983 84 01K H19A H19A H 0 0 N N N -13.995 21.610 1.947 6.841 2.897 -1.892 85 01K H21 H21 H 0 1 N N N -13.571 24.085 4.517 8.335 0.157 -0.847 86 01K H21A H21A H 0 0 N N N -12.994 23.121 3.133 9.184 1.430 -1.756 87 01K HNZ HNZ H 0 1 N N N -15.459 25.327 4.316 10.867 -0.631 -1.326 88 01K HE HE H 0 1 N N N -15.662 26.962 2.080 12.903 0.429 0.319 89 01K HEA HEA H 0 1 N N N -16.791 25.608 1.729 12.054 -0.844 1.228 90 01K HD HD H 0 1 N N N -17.888 26.038 3.958 12.487 -2.448 -0.613 91 01K HDA HDA H 0 1 N N N -16.855 27.471 4.156 13.337 -1.175 -1.522 92 01K HG HG H 0 1 N N N -17.745 28.491 2.129 14.982 -0.957 0.320 93 01K HGA HGA H 0 1 N N N -18.590 26.975 1.674 14.132 -2.230 1.229 94 01K HB HB H 0 1 N N N -19.611 27.335 4.152 14.566 -3.834 -0.611 95 01K HBA HBA H 0 1 N N N -19.295 29.059 3.681 15.415 -2.562 -1.520 96 01K HA HA H 0 1 N N N -20.938 26.991 2.209 17.019 -2.328 0.400 97 01K HN HN H 0 1 N N N -22.319 27.808 3.831 15.284 -4.321 1.641 98 01K HO36 HO36 H 0 0 N N N -11.447 11.561 0.493 -6.119 5.067 1.200 99 01K H40 H40 H 0 1 N N N -16.365 6.693 2.646 -8.849 -0.773 0.313 100 01K H41 H41 H 0 1 N N N -16.442 7.382 -0.033 -8.562 -2.720 2.469 101 01K HO45 HO45 H 0 0 N N N -16.887 2.827 -0.027 -13.304 -1.680 3.084 102 01K HO46 HO46 H 0 0 N N N -14.312 5.238 0.180 -11.587 -4.330 3.073 103 01K H63 H63 H 0 1 N N N -21.927 31.744 3.091 16.506 -5.461 3.756 104 01K H63A H63A H 0 0 N N N -21.080 30.609 1.986 17.465 -4.214 4.588 105 01K H63B H63B H 0 0 N N N -22.774 31.099 1.644 15.734 -3.942 4.271 106 01K HN64 HN64 H 0 0 N N N -19.359 29.945 1.868 17.486 -2.995 -2.170 107 01K HN6A HN6A H 0 0 N N N -19.564 30.251 0.129 18.255 -4.481 -2.322 108 01K H39 H39 H 0 1 N N N -14.812 8.363 1.701 -6.420 -1.534 2.002 109 01K H39A H39A H 0 0 N N N -15.528 9.010 3.209 -7.729 -0.460 2.550 110 01K H47 H47 H 0 1 N N N -18.346 8.965 0.102 -7.754 -4.455 1.104 111 01K HO48 HO48 H 0 0 N N N -20.181 7.093 0.061 -9.557 -5.544 -0.021 112 01K H49 H49 H 0 1 N N N -19.584 6.943 2.165 -8.988 -3.075 -1.347 113 01K H51 H51 H 0 1 N N N -18.892 10.738 1.489 -5.267 -3.525 -0.854 114 01K H56 H56 H 0 1 N N N -23.802 7.093 3.674 -9.798 -7.218 -3.720 115 01K HN59 HN59 H 0 0 N N N -23.914 11.750 3.910 -4.521 -7.329 -3.738 116 01K HN5A HN5A H 0 0 N N N -23.186 12.115 2.494 -5.483 -8.415 -4.585 117 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 01K P2 O1 SING N N 1 01K O1 HO1 SING N N 2 01K O37 P2 DOUB N N 3 01K O38 P2 SING N N 4 01K O3 P2 SING N N 5 01K P4 O3 SING N N 6 01K O35 P4 DOUB N N 7 01K O5 P4 SING N N 8 01K P4 O36 SING N N 9 01K O5 C6 SING N N 10 01K C7 C6 SING N N 11 01K C6 H6 SING N N 12 01K C6 H6A SING N N 13 01K C10 C7 SING N N 14 01K C9 C7 SING N N 15 01K C7 C8 SING N N 16 01K C8 H8 SING N N 17 01K C8 H8A SING N N 18 01K C8 H8B SING N N 19 01K C9 H9 SING N N 20 01K C9 H9A SING N N 21 01K C9 H9B SING N N 22 01K C12 C10 SING N N 23 01K C10 O11 SING N N 24 01K C10 H10 SING N N 25 01K O11 HO11 SING N N 26 01K O34 C12 DOUB N N 27 01K C12 N13 SING N N 28 01K C14 N13 SING N N 29 01K N13 HN13 SING N N 30 01K C14 C15 SING N N 31 01K C14 H14 SING N N 32 01K C14 H14A SING N N 33 01K C15 C16 SING N N 34 01K C15 H15 SING N N 35 01K C15 H15A SING N N 36 01K C16 N17 SING N N 37 01K C16 O33 DOUB N N 38 01K N17 C18 SING N N 39 01K N17 HN17 SING N N 40 01K C18 C19 SING N N 41 01K C18 H18 SING N N 42 01K C18 H18A SING N N 43 01K C19 S20 SING N N 44 01K C19 H19 SING N N 45 01K C19 H19A SING N N 46 01K C21 S20 SING N N 47 01K C22 C21 SING N N 48 01K C21 H21 SING N N 49 01K C21 H21A SING N N 50 01K O32 C22 DOUB N N 51 01K C22 NZ SING N N 52 01K CE NZ SING N N 53 01K NZ HNZ SING N N 54 01K CE CD SING N N 55 01K CE HE SING N N 56 01K CE HEA SING N N 57 01K CG CD SING N N 58 01K CD HD SING N N 59 01K CD HDA SING N N 60 01K CG CB SING N N 61 01K CG HG SING N N 62 01K CG HGA SING N N 63 01K CA CB SING N N 64 01K CB HB SING N N 65 01K CB HBA SING N N 66 01K C CA SING N N 67 01K CA N SING N N 68 01K CA HA SING N N 69 01K N C61 SING N N 70 01K N HN SING N N 71 01K O C DOUB N N 72 01K N64 C SING N N 73 01K O36 HO36 SING N N 74 01K O38 C39 SING N N 75 01K C41 C40 SING N N 76 01K C40 C39 SING N N 77 01K C40 O60 SING N N 78 01K C40 H40 SING N N 79 01K C47 C41 SING N N 80 01K C41 O42 SING N N 81 01K C41 H41 SING Y N 82 01K P43 O45 SING N N 83 01K O45 HO45 SING N N 84 01K P43 O46 SING N N 85 01K O46 HO46 SING N N 86 01K N50 C54 SING N N 87 01K C53 C54 DOUB N N 88 01K C54 N55 SING N N 89 01K C63 C61 SING N N 90 01K C63 H63 SING N N 91 01K C63 H63A SING N N 92 01K C63 H63B SING N N 93 01K C61 O62 DOUB N N 94 01K N64 HN64 SING N N 95 01K N64 HN6A SING N N 96 01K C39 H39 SING N N 97 01K C39 H39A SING N N 98 01K C49 O60 SING N N 99 01K P43 O42 SING N N 100 01K O44 P43 DOUB N N 101 01K O48 C47 SING N N 102 01K C47 C49 SING N N 103 01K C47 H47 SING N N 104 01K O48 HO48 SING N N 105 01K C49 N50 SING Y N 106 01K C49 H49 SING Y N 107 01K C51 N50 SING Y N 108 01K C51 N52 DOUB N N 109 01K C51 H51 SING Y N 110 01K N52 C53 SING Y N 111 01K C53 C58 SING Y N 112 01K N55 C56 DOUB Y N 113 01K C56 N57 SING Y N 114 01K C56 H56 SING N N 115 01K C58 N57 DOUB Y N 116 01K N59 C58 SING N N 117 01K N59 HN59 SING N N 118 01K N59 HN5A SING N N 119 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 01K SMILES ACDLabs 10.04 O=C(N)C(NC(=O)C)CCCCNC(=O)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O 01K InChI InChI 1.01 ;InChI=1/C31H53N10O19P3S/c1-17(42)40-18(27(33)47)6-4-5-8-34-21(44)13-64-11-10-35-20(43)7-9-36-29(48)25(46)31(2,3)14-57-63(54,55)60-62(52,53)56-12-19-24(59-61(49,50)51)23(45)30(58-19)41-16-39-22-26(32)37-15-38-28(22)41/h15-16,18-19,23-25,30,45-46H,4-14H2,1-3H3,(H2,33,47)(H,34,44)(H,35,43)(H,36,48)(H,40,42)(H,52,53)(H,54,55)(H2,32,37,38)(H2,49,50,51)/t18-,19-,23-,24-,25+,30-/m1/s1 ; 01K SMILES_CANONICAL CACTVS 3.341 CC(=O)N[C@H](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)C(N)=O 01K SMILES CACTVS 3.341 CC(=O)N[CH](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)C(N)=O 01K SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)N[C@H](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)C(=O)N 01K SMILES "OpenEye OEToolkits" 1.5.0 CC(=O)NC(CCCCNC(=O)CSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)C(=O)N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 01K "SYSTEMATIC NAME" ACDLabs 10.04 "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R,20R)-20-carbamoyl-3-hydroxy-2,2-dimethyl-4,8,14,22-tetraoxo-12-thia-5,9,15,21-tetraazatricos-1-yl dihydrogen diphosphate (non-preferred name)" 01K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 ;[[(3R)-4-[[3-[2-[2-[[(5R)-5-acetamido-6-amino-6-oxo-hexyl]amino]-2-oxo-ethyl]sulfanylethylamino]-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate ; # data_024 # _chem_comp.id 024 _chem_comp.name "4-BROMO-3-(CARBOXYMETHOXY)-5-[3-(CYCLOHEXYLAMINO)PHENYL]THIOPHENE-2-CARBOXYLIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H20 Br N O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-06-20 _chem_comp.pdbx_modified_date 2008-03-14 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 454.335 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 024 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal 024 S1 S1 S 0 1 Y N N 44.651 14.074 0.621 1.043 2.247 0.427 1 024 C2 C2 C 0 1 Y N N 44.790 15.482 1.571 2.782 1.888 0.245 2 024 C3 C3 C 0 1 Y N N 45.694 15.246 2.640 2.802 0.495 0.304 3 024 C4 C4 C 0 1 Y N N 46.229 13.927 2.620 1.613 -0.168 0.477 4 024 C5 C5 C 0 1 Y N N 45.734 13.135 1.547 0.447 0.571 0.579 5 024 C6 C6 C 0 1 N N N 44.057 16.643 1.248 3.861 2.786 0.076 6 024 O7 O7 O 0 1 N N N 43.498 16.680 0.150 4.996 2.359 -0.033 7 024 O8 O8 O 0 1 N N N 43.981 17.581 2.036 3.633 4.116 0.035 8 024 C9 C9 C 0 1 Y N N 46.016 11.711 1.183 -0.939 0.094 0.765 9 024 C10 C10 C 0 1 Y N N 47.261 11.037 1.445 -1.988 0.708 0.082 10 024 C11 C11 C 0 1 Y N N 47.405 9.664 1.072 -3.285 0.250 0.257 11 024 C12 C12 C 0 1 Y N N 46.329 8.956 0.440 -3.538 -0.809 1.121 12 024 C13 C13 C 0 1 Y N N 45.095 9.613 0.173 -2.498 -1.414 1.803 13 024 C14 C14 C 0 1 Y N N 44.949 10.980 0.549 -1.203 -0.970 1.630 14 024 BR19 BR19 BR 0 0 N N N 47.477 13.332 3.945 1.569 -2.056 0.574 15 024 O20 O20 O 0 1 N N N 46.063 16.174 3.649 3.971 -0.188 0.199 16 024 C21 C21 C 0 1 N N N 47.249 16.932 3.412 4.166 -0.462 -1.190 17 024 C22 C22 C 0 1 N N N 47.651 17.592 4.727 5.453 -1.223 -1.376 18 024 O25 O25 O 0 1 N N N 46.877 17.525 5.697 5.844 -1.590 -2.606 19 024 O26 O26 O 0 1 N N N 48.732 18.166 4.783 6.134 -1.503 -0.417 20 024 N27 N27 N 0 1 N N N 48.621 8.965 1.342 -4.339 0.858 -0.429 21 024 C28 C28 C 0 1 N N N 49.155 7.765 1.857 -5.711 0.379 -0.238 22 024 C30 C30 C 0 1 N N N 50.680 7.822 2.038 -6.694 1.509 -0.551 23 024 C31 C31 C 0 1 N N N 51.158 6.452 2.580 -8.126 1.009 -0.352 24 024 C32 C32 C 0 1 N N N 50.428 6.046 3.893 -8.389 -0.171 -1.290 25 024 C33 C33 C 0 1 N N N 48.879 6.119 3.778 -7.406 -1.301 -0.976 26 024 C34 C34 C 0 1 N N N 48.424 7.470 3.193 -5.974 -0.801 -1.176 27 024 HO8 HO8 H 0 1 N N N 43.452 18.272 1.656 4.492 4.543 -0.084 28 024 H10 H10 H 0 1 N N N 48.077 11.563 1.918 -1.790 1.530 -0.589 29 024 H12 H12 H 0 1 N N N 46.456 7.919 0.165 -4.549 -1.161 1.261 30 024 H13 H13 H 0 1 N N N 44.284 9.085 -0.306 -2.700 -2.237 2.472 31 024 H14 H14 H 0 1 N N N 44.013 11.481 0.353 -0.393 -1.446 2.164 32 024 H211 1H21 H 0 0 N N N 47.069 17.694 2.640 4.216 0.477 -1.741 33 024 H212 2H21 H 0 0 N N N 48.055 16.271 3.060 3.334 -1.059 -1.563 34 024 HO25 HO25 H 0 0 N N N 47.261 17.975 6.440 6.670 -2.079 -2.726 35 024 HN27 HN27 H 0 0 N N N 48.991 8.921 0.414 -4.163 1.597 -1.032 36 024 H28 H28 H 0 1 N N N 48.988 6.949 1.139 -5.843 0.058 0.795 37 024 H301 1H30 H 0 0 N N N 50.947 8.622 2.744 -6.506 2.349 0.117 38 024 H302 2H30 H 0 0 N N N 51.163 8.031 1.072 -6.561 1.830 -1.584 39 024 H311 1H31 H 0 0 N N N 52.232 6.534 2.803 -8.258 0.688 0.682 40 024 H312 2H31 H 0 0 N N N 50.957 5.685 1.817 -8.826 1.814 -0.575 41 024 H321 1H32 H 0 0 N N N 50.735 6.757 4.674 -9.409 -0.527 -1.148 42 024 H322 2H32 H 0 0 N N N 50.707 5.010 4.137 -8.257 0.150 -2.323 43 024 H331 1H33 H 0 0 N N N 48.450 6.014 4.785 -7.538 -1.622 0.057 44 024 H332 2H33 H 0 0 N N N 48.533 5.311 3.117 -7.594 -2.141 -1.645 45 024 H341 1H34 H 0 0 N N N 47.342 7.426 3.002 -5.842 -0.480 -2.209 46 024 H342 2H34 H 0 0 N N N 48.655 8.269 3.913 -5.274 -1.606 -0.953 47 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 024 S1 C2 SING Y N 1 024 S1 C5 SING Y N 2 024 C2 C3 DOUB Y N 3 024 C2 C6 SING N N 4 024 C3 C4 SING Y N 5 024 C3 O20 SING N N 6 024 C4 C5 DOUB Y N 7 024 C4 BR19 SING N N 8 024 C5 C9 SING N N 9 024 C6 O7 DOUB N N 10 024 C6 O8 SING N N 11 024 O8 HO8 SING N N 12 024 C9 C10 SING Y N 13 024 C9 C14 DOUB Y N 14 024 C10 C11 DOUB Y N 15 024 C10 H10 SING N N 16 024 C11 C12 SING Y N 17 024 C11 N27 SING N N 18 024 C12 C13 DOUB Y N 19 024 C12 H12 SING N N 20 024 C13 C14 SING Y N 21 024 C13 H13 SING N N 22 024 C14 H14 SING N N 23 024 O20 C21 SING N N 24 024 C21 C22 SING N N 25 024 C21 H211 SING N N 26 024 C21 H212 SING N N 27 024 C22 O25 SING N N 28 024 C22 O26 DOUB N N 29 024 O25 HO25 SING N N 30 024 N27 C28 SING N N 31 024 N27 HN27 SING N N 32 024 C28 C30 SING N N 33 024 C28 C34 SING N N 34 024 C28 H28 SING N N 35 024 C30 C31 SING N N 36 024 C30 H301 SING N N 37 024 C30 H302 SING N N 38 024 C31 C32 SING N N 39 024 C31 H311 SING N N 40 024 C31 H312 SING N N 41 024 C32 C33 SING N N 42 024 C32 H321 SING N N 43 024 C32 H322 SING N N 44 024 C33 C34 SING N N 45 024 C33 H331 SING N N 46 024 C33 H332 SING N N 47 024 C34 H341 SING N N 48 024 C34 H342 SING N N 49 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 024 SMILES ACDLabs 10.04 O=C(O)c3sc(c1cc(ccc1)NC2CCCCC2)c(Br)c3OCC(=O)O 024 InChI InChI 1.01 InChI=1/C19H20BrNO5S/c20-15-16(26-10-14(22)23)18(19(24)25)27-17(15)11-5-4-8-13(9-11)21-12-6-2-1-3-7-12/h4-5,8-9,12,21H,1-3,6-7,10H2,(H,22,23)(H,24,25) 024 SMILES_CANONICAL CACTVS 3.341 OC(=O)COc1c(Br)c(sc1C(O)=O)c2cccc(NC3CCCCC3)c2 024 SMILES CACTVS 3.341 OC(=O)COc1c(Br)c(sc1C(O)=O)c2cccc(NC3CCCCC3)c2 024 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)NC2CCCCC2)c3c(c(c(s3)C(=O)O)OCC(=O)O)Br 024 SMILES "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)NC2CCCCC2)c3c(c(c(s3)C(=O)O)OCC(=O)O)Br # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 024 "SYSTEMATIC NAME" ACDLabs 10.04 "4-bromo-3-(carboxymethoxy)-5-[3-(cyclohexylamino)phenyl]thiophene-2-carboxylic acid" 024 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-bromo-3-(carboxymethyloxy)-5-[3-(cyclohexylamino)phenyl]thiophene-2-carboxylic acid" # data_033 # _chem_comp.id 033 _chem_comp.name "N-({4'-[(1-BENZOFURAN-2-YLCARBONYL)AMINO]-1,1'-BIPHENYL-4-YL}SULFONYL)-L-VALINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H24 N2 O6 S" _chem_comp.mon_nstd_parent_comp_id VAL _chem_comp.pdbx_synonyms WAY033 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-06-10 _chem_comp.pdbx_modified_date 2007-08-16 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 492.544 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 033 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1ZTQ _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal 033 C1 C1 C 0 1 Y N N 24.960 72.575 49.649 10.944 -0.747 0.401 1 033 C2 C2 C 0 1 Y N N 24.840 71.279 49.037 9.840 -1.038 1.152 2 033 C3 C3 C 0 1 Y N N 24.212 71.182 47.753 8.572 -0.692 0.681 3 033 C4 C4 C 0 1 Y N N 23.691 72.330 47.078 8.433 -0.048 -0.563 4 033 C5 C5 C 0 1 Y N N 23.822 73.628 47.704 9.570 0.238 -1.309 5 033 C6 C6 C 0 1 Y N N 24.450 73.745 48.989 10.813 -0.112 -0.825 6 033 C7 C7 C 0 1 N N N 16.129 69.405 33.063 -7.684 -1.876 0.072 7 033 C8 C8 C 0 1 N N N 16.487 68.866 31.679 -7.965 -2.062 -1.420 8 033 C9 C9 C 0 1 N N N 15.963 70.941 32.988 -7.531 -3.246 0.736 9 033 C11 C11 C 0 1 Y N N 23.974 70.051 46.962 7.214 -0.841 1.205 10 033 C12 C12 C 0 1 Y N N 23.317 70.664 45.841 6.390 -0.302 0.269 11 033 O13 O13 O 0 1 Y N N 23.145 72.030 45.897 7.118 0.165 -0.766 12 033 C14 C14 C 0 1 N N N 22.897 69.851 44.773 4.926 -0.233 0.373 13 033 N15 N15 N 0 1 N N N 21.988 70.425 43.897 4.206 0.331 -0.618 14 033 C16 C16 C 0 1 Y N N 21.564 69.867 42.701 2.827 0.501 -0.470 15 033 O17 O17 O 0 1 N N N 23.335 68.689 44.654 4.363 -0.684 1.352 16 033 C18 C18 C 0 1 Y N N 21.742 70.647 41.518 1.993 0.399 -1.577 17 033 C19 C19 C 0 1 Y N N 21.329 70.139 40.253 0.632 0.562 -1.433 18 033 C20 C20 C 0 1 Y N N 20.728 68.832 40.140 0.093 0.838 -0.177 19 033 C21 C21 C 0 1 Y N N 20.554 68.055 41.335 0.931 0.939 0.932 20 033 C22 C22 C 0 1 Y N N 20.964 68.558 42.605 2.292 0.771 0.784 21 033 C27 C27 C 0 1 Y N N 20.288 68.313 38.785 -1.371 1.018 -0.020 22 033 C28 C28 C 0 1 Y N N 21.144 68.437 37.625 -2.026 0.489 1.091 23 033 C29 C29 C 0 1 Y N N 20.718 67.958 36.340 -3.387 0.663 1.234 24 033 C30 C30 C 0 1 Y N N 19.428 67.344 36.202 -4.104 1.352 0.272 25 033 C31 C31 C 0 1 Y N N 18.575 67.212 37.347 -3.460 1.879 -0.833 26 033 C32 C32 C 0 1 Y N N 18.999 67.689 38.624 -2.098 1.715 -0.984 27 033 S37 S37 S 0 1 N N N 18.875 66.762 34.592 -5.843 1.565 0.458 28 033 N38 N38 N 0 1 N N N 17.367 67.528 34.167 -6.581 0.278 -0.277 29 033 O39 O39 O 0 1 N N N 19.772 67.206 33.568 -6.179 2.702 -0.325 30 033 O40 O40 O 0 1 N N N 18.561 65.363 34.614 -6.104 1.418 1.847 31 033 C41 C41 C 0 1 N N S 17.226 69.004 34.073 -6.394 -1.075 0.252 32 033 C42 C42 C 0 1 N N N 16.918 69.584 35.446 -5.272 -1.754 -0.490 33 033 O45 O45 O 0 1 N N N 15.795 69.482 35.973 -4.690 -1.169 -1.372 34 033 O50 O50 O 0 1 N N N 17.814 70.144 36.085 -4.921 -3.010 -0.173 35 033 H1 H1 H 0 1 N N N 25.438 72.670 50.613 11.926 -1.014 0.765 36 033 H2 H2 H 0 1 N N N 25.215 70.397 49.535 9.948 -1.533 2.106 37 033 H5 H5 H 0 1 N N N 23.447 74.509 47.204 9.480 0.731 -2.265 38 033 H6 H6 H 0 1 N N N 24.539 74.713 49.460 11.694 0.112 -1.408 39 033 H7 H7 H 0 1 N N N 15.177 68.972 33.404 -8.513 -1.340 0.534 40 033 H81 1H8 H 0 1 N N N 15.700 68.177 31.339 -7.137 -2.598 -1.882 41 033 H82 2H8 H 0 1 N N N 17.446 68.330 31.731 -8.885 -2.633 -1.549 42 033 H83 3H8 H 0 1 N N N 16.573 69.703 30.970 -8.075 -1.086 -1.893 43 033 H91 1H9 H 0 1 N N N 15.031 71.183 32.457 -6.702 -3.783 0.274 44 033 H92 2H9 H 0 1 N N N 16.817 71.376 32.448 -7.330 -3.114 1.800 45 033 H93 3H9 H 0 1 N N N 15.924 71.356 34.006 -8.450 -3.817 0.608 46 033 H11 H11 H 0 1 N N N 24.215 69.014 47.143 6.926 -1.289 2.144 47 033 H15 H15 H 0 1 N N N 21.607 71.315 44.149 4.646 0.619 -1.433 48 033 H18 H18 H 0 1 N N N 22.192 71.627 41.583 2.411 0.189 -2.551 49 033 H19 H19 H 0 1 N N N 21.468 70.740 39.367 -0.016 0.482 -2.293 50 033 H21 H21 H 0 1 N N N 20.106 67.075 41.271 0.516 1.149 1.906 51 033 H22 H22 H 0 1 N N N 20.826 67.960 43.494 2.942 0.850 1.643 52 033 H28 H28 H 0 1 N N N 22.116 68.896 37.727 -1.468 -0.052 1.841 53 033 H29 H29 H 0 1 N N N 21.365 68.059 35.481 -3.896 0.254 2.095 54 033 H31 H31 H 0 1 N N N 17.605 66.749 37.243 -4.023 2.419 -1.579 55 033 H32 H32 H 0 1 N N N 18.347 67.581 39.478 -1.596 2.126 -1.847 56 033 H38 H38 H 0 1 N N N 17.140 67.181 33.257 -7.138 0.420 -1.059 57 033 H41 H41 H 0 1 N N N 18.180 69.415 33.710 -6.146 -1.019 1.312 58 033 H50 H50 H 0 1 N N N 17.476 70.422 36.928 -4.201 -3.446 -0.649 59 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 033 C1 C2 DOUB Y N 1 033 C1 C6 SING Y N 2 033 C1 H1 SING N N 3 033 C2 C3 SING Y N 4 033 C2 H2 SING N N 5 033 C3 C4 DOUB Y N 6 033 C3 C11 SING Y N 7 033 C4 C5 SING Y N 8 033 C4 O13 SING Y N 9 033 C5 C6 DOUB Y N 10 033 C5 H5 SING N N 11 033 C6 H6 SING N N 12 033 C7 C8 SING N N 13 033 C7 C9 SING N N 14 033 C7 C41 SING N N 15 033 C7 H7 SING N N 16 033 C8 H81 SING N N 17 033 C8 H82 SING N N 18 033 C8 H83 SING N N 19 033 C9 H91 SING N N 20 033 C9 H92 SING N N 21 033 C9 H93 SING N N 22 033 C11 C12 DOUB Y N 23 033 C11 H11 SING N N 24 033 C12 O13 SING Y N 25 033 C12 C14 SING N N 26 033 C14 N15 SING N N 27 033 C14 O17 DOUB N N 28 033 N15 C16 SING N N 29 033 N15 H15 SING N N 30 033 C16 C18 SING Y N 31 033 C16 C22 DOUB Y N 32 033 C18 C19 DOUB Y N 33 033 C18 H18 SING N N 34 033 C19 C20 SING Y N 35 033 C19 H19 SING N N 36 033 C20 C21 DOUB Y N 37 033 C20 C27 SING N N 38 033 C21 C22 SING Y N 39 033 C21 H21 SING N N 40 033 C22 H22 SING N N 41 033 C27 C28 SING Y N 42 033 C27 C32 DOUB Y N 43 033 C28 C29 DOUB Y N 44 033 C28 H28 SING N N 45 033 C29 C30 SING Y N 46 033 C29 H29 SING N N 47 033 C30 C31 DOUB Y N 48 033 C30 S37 SING N N 49 033 C31 C32 SING Y N 50 033 C31 H31 SING N N 51 033 C32 H32 SING N N 52 033 S37 N38 SING N N 53 033 S37 O39 DOUB N N 54 033 S37 O40 DOUB N N 55 033 N38 C41 SING N N 56 033 N38 H38 SING N N 57 033 C41 C42 SING N N 58 033 C41 H41 SING N N 59 033 C42 O45 DOUB N N 60 033 C42 O50 SING N N 61 033 O50 H50 SING N N 62 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 033 SMILES ACDLabs 10.04 O=C(O)C(NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)NC(=O)c4oc3ccccc3c4)C(C)C 033 InChI InChI 1.01 InChI=1/C26H24N2O6S/c1-16(2)24(26(30)31)28-35(32,33)21-13-9-18(10-14-21)17-7-11-20(12-8-17)27-25(29)23-15-19-5-3-4-6-22(19)34-23/h3-16,24,28H,1-2H3,(H,27,29)(H,30,31)/t24-/m0/s1 033 SMILES_CANONICAL CACTVS 3.341 CC(C)[C@H](N[S](=O)(=O)c1ccc(cc1)c2ccc(NC(=O)c3oc4ccccc4c3)cc2)C(O)=O 033 SMILES CACTVS 3.341 CC(C)[CH](N[S](=O)(=O)c1ccc(cc1)c2ccc(NC(=O)c3oc4ccccc4c3)cc2)C(O)=O 033 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)[C@@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)NC(=O)c3cc4ccccc4o3 033 SMILES "OpenEye OEToolkits" 1.5.0 CC(C)C(C(=O)O)NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)NC(=O)c3cc4ccccc4o3 # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 033 "SYSTEMATIC NAME" ACDLabs 10.04 "N-({4'-[(1-benzofuran-2-ylcarbonyl)amino]biphenyl-4-yl}sulfonyl)-L-valine" 033 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[4-[4-(1-benzofuran-2-ylcarbonylamino)phenyl]phenyl]sulfonylamino]-3-methyl-butanoic acid" # data_039 # _chem_comp.id 039 _chem_comp.name 2-((9H-PURIN-6-YLTHIO)METHYL)-5-CHLORO-3-(2-METHOXYPHENYL)QUINAZOLIN-4(3H)-ONE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H15 Cl N6 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms PIK-39 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-03-16 _chem_comp.pdbx_modified_date 2007-08-16 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 450.901 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 039 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2CHW _chem_comp.pdbx_processing_site EBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal 039 CAU CAU C 0 1 N N N 50.899 16.319 31.049 -1.115 3.273 -2.834 1 039 OAT OAT O 0 1 N N N 49.818 16.430 31.991 -1.308 2.195 -1.915 2 039 CAP CAP C 0 1 Y N N 49.090 17.572 31.895 -1.150 2.710 -0.667 3 039 CAQ CAQ C 0 1 Y N N 49.483 18.653 31.114 -0.859 4.055 -0.502 4 039 CAR CAR C 0 1 Y N N 48.696 19.803 31.069 -0.699 4.577 0.768 5 039 CAJ CAJ C 0 1 Y N N 47.506 19.878 31.801 -0.828 3.760 1.877 6 039 CAI CAI C 0 1 Y N N 47.121 18.796 32.590 -1.119 2.418 1.721 7 039 CAH CAH C 0 1 Y N N 47.912 17.650 32.617 -1.287 1.888 0.450 8 039 NAG NAG N 0 1 Y N N 47.498 16.590 33.417 -1.582 0.527 0.289 9 039 CAF CAF C 0 1 Y N N 48.076 16.481 34.675 -2.872 0.119 0.263 10 039 OAB OAB O 0 1 N N N 48.918 17.310 34.996 -3.788 0.912 0.376 11 039 CAE CAE C 0 1 Y N N 47.695 15.455 35.531 -3.123 -1.318 0.092 12 039 CAD CAD C 0 1 Y N N 48.237 15.287 36.823 -4.416 -1.841 0.051 13 039 CL CL CL 0 0 N N N 49.449 16.344 37.517 -5.790 -0.791 0.204 14 039 CAC CAC C 0 1 Y N N 47.797 14.226 37.612 -4.594 -3.199 -0.112 15 039 CAK CAK C 0 1 Y N N 46.848 13.337 37.152 -3.499 -4.045 -0.236 16 039 CAL CAL C 0 1 Y N N 46.317 13.525 35.888 -2.216 -3.548 -0.198 17 039 CAM CAM C 0 1 Y N N 46.730 14.565 35.063 -2.008 -2.177 -0.034 18 039 NAN NAN N 0 1 Y N N 46.185 14.682 33.830 -0.761 -1.646 0.009 19 039 CAO CAO C 0 1 Y N N 46.528 15.663 32.987 -0.569 -0.370 0.156 20 039 CAS CAS C 0 1 N N N 45.932 15.789 31.564 0.849 0.140 0.192 21 039 S6 S6 S 0 1 N N N 44.633 14.599 31.033 1.995 -1.249 0.010 22 039 C6 C6 C 0 1 Y N N 45.208 13.048 30.330 3.531 -0.390 0.086 23 039 C5 C5 C 0 1 Y N N 46.517 12.652 30.272 4.750 -1.085 -0.009 24 039 N7 N7 N 0 1 Y N N 47.643 13.224 30.634 5.095 -2.384 -0.174 25 039 C8 C8 C 0 1 Y N N 48.630 12.363 30.322 6.392 -2.487 -0.207 26 039 N9 N9 N 0 1 Y N N 48.134 11.252 29.758 6.960 -1.256 -0.072 27 039 C4 C4 C 0 1 Y N N 46.816 11.399 29.715 5.942 -0.344 0.052 28 039 N3 N3 N 0 1 Y N N 45.847 10.596 29.264 5.877 0.974 0.208 29 039 C2 C2 C 0 1 Y N N 44.594 11.001 29.319 4.713 1.582 0.299 30 039 N1 N1 N 0 1 Y N N 44.288 12.181 29.828 3.566 0.930 0.241 31 039 HAU1 1HAU H 0 0 N N N 51.497 15.381 31.128 -0.113 3.683 -2.708 32 039 HAU2 2HAU H 0 0 N N N 51.567 17.209 31.122 -1.233 2.906 -3.853 33 039 HAU3 3HAU H 0 0 N N N 50.518 16.447 30.009 -1.854 4.051 -2.640 34 039 HAQ HAQ H 0 1 N N N 50.417 18.601 30.530 -0.758 4.695 -1.365 35 039 HAR HAR H 0 1 N N N 49.014 20.660 30.452 -0.472 5.625 0.895 36 039 HAJ HAJ H 0 1 N N N 46.879 20.784 31.754 -0.702 4.172 2.867 37 039 HAI HAI H 0 1 N N N 46.196 18.847 33.189 -1.219 1.783 2.589 38 039 HAC HAC H 0 1 N N N 48.216 14.094 38.624 -5.593 -3.609 -0.144 39 039 HAK HAK H 0 1 N N N 46.519 12.492 37.780 -3.657 -5.106 -0.363 40 039 HAL HAL H 0 1 N N N 45.543 12.829 35.524 -1.373 -4.216 -0.295 41 039 HAS1 1HAS H 0 0 N N N 46.764 15.766 30.823 1.002 0.846 -0.623 42 039 HAS2 2HAS H 0 0 N N N 45.547 16.826 31.427 1.031 0.639 1.144 43 039 H8 H8 H 0 1 N N N 49.702 12.547 30.506 6.937 -3.412 -0.325 44 039 H9 H9 H 0 1 N N N 48.667 10.448 29.426 7.910 -1.060 -0.064 45 039 H2 H2 H 0 1 N N N 43.792 10.348 28.936 4.695 2.655 0.425 46 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 039 CAU OAT SING N N 1 039 CAU HAU1 SING N N 2 039 CAU HAU2 SING N N 3 039 CAU HAU3 SING N N 4 039 OAT CAP SING N N 5 039 CAP CAQ DOUB Y N 6 039 CAP CAH SING Y N 7 039 CAQ CAR SING Y N 8 039 CAQ HAQ SING N N 9 039 CAR CAJ DOUB Y N 10 039 CAR HAR SING N N 11 039 CAJ CAI SING Y N 12 039 CAJ HAJ SING N N 13 039 CAI CAH DOUB Y N 14 039 CAI HAI SING N N 15 039 CAH NAG SING N N 16 039 NAG CAF SING Y N 17 039 NAG CAO SING Y N 18 039 CAF OAB DOUB N N 19 039 CAF CAE SING Y N 20 039 CAE CAD DOUB Y N 21 039 CAE CAM SING Y N 22 039 CAD CL SING N N 23 039 CAD CAC SING Y N 24 039 CAC CAK DOUB Y N 25 039 CAC HAC SING N N 26 039 CAK CAL SING Y N 27 039 CAK HAK SING N N 28 039 CAL CAM DOUB Y N 29 039 CAL HAL SING N N 30 039 CAM NAN SING Y N 31 039 NAN CAO DOUB Y N 32 039 CAO CAS SING N N 33 039 CAS S6 SING N N 34 039 CAS HAS1 SING N N 35 039 CAS HAS2 SING N N 36 039 S6 C6 SING N N 37 039 C6 C5 DOUB Y N 38 039 C6 N1 SING Y N 39 039 C5 N7 SING Y N 40 039 C5 C4 SING Y N 41 039 N7 C8 DOUB Y N 42 039 C8 N9 SING Y N 43 039 C8 H8 SING N N 44 039 N9 C4 SING Y N 45 039 N9 H9 SING N N 46 039 C4 N3 DOUB Y N 47 039 N3 C2 SING Y N 48 039 C2 N1 DOUB Y N 49 039 C2 H2 SING N N 50 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 039 SMILES ACDLabs 10.04 Clc2cccc3N=C(N(c1ccccc1OC)C(=O)c23)CSc5ncnc4c5ncn4 039 InChI InChI 1.01 InChI=1/C21H15ClN6O2S/c1-30-15-8-3-2-7-14(15)28-16(27-13-6-4-5-12(22)17(13)21(28)29)9-31-20-18-19(24-10-23-18)25-11-26-20/h2-8,10-11H,9H2,1H3,(H,23,24,25,26) 039 SMILES_CANONICAL CACTVS 3.341 COc1ccccc1N2C(=O)c3c(Cl)cccc3N=C2CSc4ncnc5[nH]cnc45 039 SMILES CACTVS 3.341 COc1ccccc1N2C(=O)c3c(Cl)cccc3N=C2CSc4ncnc5[nH]cnc45 039 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1ccccc1N2C(=Nc3cccc(c3C2=O)Cl)CSc4c5c([nH]cn5)ncn4 039 SMILES "OpenEye OEToolkits" 1.5.0 COc1ccccc1N2C(=Nc3cccc(c3C2=O)Cl)CSc4c5c([nH]cn5)ncn4 # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 039 "SYSTEMATIC NAME" ACDLabs 10.04 5-chloro-3-(2-methoxyphenyl)-2-[(9H-purin-6-ylsulfanyl)methyl]quinazolin-4(3H)-one 039 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-chloro-3-(2-methoxyphenyl)-2-(9H-purin-6-ylsulfanylmethyl)quinazolin-4-one # data_03R # _chem_comp.id 03R _chem_comp.name "2-({6-{3-[AMINO(IMINO)METHYL]PHENOXY}-3,5-DIFLUORO-4-[(1-METHYL-3-PHENYLPROPYL)AMINO]-2-PYRIDINYL}OXY)BENZOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H26 F2 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-08-01 _chem_comp.pdbx_modified_date 2007-08-16 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 532.538 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 03R _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 2AEI _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal 03R C1 C1 C 0 1 Y N N 31.103 7.354 7.198 -1.366 -0.825 -0.321 1 03R N2 N2 N 0 1 Y N N 30.615 7.415 8.491 -1.411 0.136 0.588 2 03R C3 C3 C 0 1 Y N N 32.318 8.017 6.903 -0.152 -1.293 -0.801 3 03R O4 O4 O 0 1 N N N 30.537 6.682 6.153 -2.523 -1.356 -0.794 4 03R C5 C5 C 0 1 Y N N 31.294 8.112 9.469 -0.309 0.684 1.079 5 03R C6 C6 C 0 1 Y N N 33.017 8.722 7.892 1.030 -0.744 -0.305 6 03R F7 F7 F 0 1 N N N 32.769 7.962 5.687 -0.115 -2.274 -1.729 7 03R C8 C8 C 0 1 Y N N 29.338 6.033 6.102 -3.216 -1.806 0.282 8 03R C9 C9 C 0 1 Y N N 32.494 8.745 9.158 0.942 0.266 0.652 9 03R O10 O10 O 0 1 N N N 30.966 8.345 10.746 -0.406 1.667 2.010 10 03R N11 N11 N 0 1 N N N 34.174 9.364 7.572 2.271 -1.191 -0.760 11 03R C12 C12 C 0 1 Y N N 28.033 6.532 6.503 -4.533 -2.263 0.131 12 03R C13 C13 C 0 1 Y N N 29.468 4.702 5.642 -2.627 -1.812 1.538 13 03R F14 F14 F 0 1 N N N 33.091 9.393 10.110 2.061 0.831 1.156 14 03R C15 C15 C 0 1 Y N N 29.997 7.958 11.572 -1.089 2.690 1.432 15 03R C16 C16 C 0 1 N N S 34.555 10.741 7.844 2.991 -1.704 0.413 16 03R C17 C17 C 0 1 Y N N 26.931 5.640 6.453 -5.235 -2.729 1.246 17 03R C18 C18 C 0 1 N N N 27.773 7.859 6.862 -5.170 -2.261 -1.199 18 03R C19 C19 C 0 1 Y N N 28.353 3.851 5.590 -3.333 -2.270 2.632 19 03R C20 C20 C 0 1 Y N N 30.306 7.402 12.836 -1.647 2.527 0.175 20 03R C21 C21 C 0 1 Y N N 28.657 8.198 11.240 -1.222 3.901 2.099 21 03R C22 C22 C 0 1 N N N 35.797 10.826 8.739 4.498 -1.629 0.160 22 03R C23 C23 C 0 1 N N N 33.421 11.616 8.450 2.588 -3.159 0.663 23