data_ALA # _chem_comp.id ALA _chem_comp.name ALANINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H7 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2006-12-21 _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 89.093 _chem_comp.one_letter_code A _chem_comp.three_letter_code ALA _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 # 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 ALA N N N 0 1 N N N 2.281 26.213 12.804 -0.966 0.493 1.500 1 ALA CA CA C 0 1 N N S 1.169 26.942 13.411 0.257 0.418 0.692 2 ALA C C C 0 1 N N N 1.539 28.344 13.874 -0.094 0.017 -0.716 3 ALA O O O 0 1 N N N 2.709 28.647 14.114 -1.056 -0.682 -0.923 4 ALA CB CB C 0 1 N N N 0.601 26.143 14.574 1.204 -0.620 1.296 5 ALA OXT OXT O 0 1 N Y N 0.523 29.194 13.997 0.661 0.439 -1.742 6 ALA H H H 0 1 N N N 2.033 25.273 12.493 -1.383 -0.425 1.482 7 ALA HN2 HN2 H 0 1 N Y N 3.080 26.184 13.436 -0.676 0.661 2.452 8 ALA HA HA H 0 1 N N N 0.399 27.067 12.613 0.746 1.392 0.682 9 ALA HB1 1HB H 0 1 N N N -0.247 26.699 15.037 1.459 -0.330 2.316 10 ALA HB2 2HB H 0 1 N N N 0.308 25.110 14.270 0.715 -1.594 1.307 11 ALA HB3 3HB H 0 1 N N N 1.384 25.876 15.321 2.113 -0.676 0.697 12 ALA HXT HXT H 0 1 N Y N 0.753 30.069 14.286 0.435 0.182 -2.647 13 # 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 ALA N CA SING N N 1 ALA N H SING N N 2 ALA N HN2 SING N N 3 ALA CA C SING N N 4 ALA CA CB SING N N 5 ALA CA HA SING N N 6 ALA C O DOUB N N 7 ALA C OXT SING N N 8 ALA CB HB1 SING N N 9 ALA CB HB2 SING N N 10 ALA CB HB3 SING N N 11 ALA OXT HXT SING N N 12 # 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 ALA SMILES CACTVS 2.87 C[C@H](N)C(O)=O ALA SMILES_CANONICAL CACTVS 2.87 CC(N)C(O)=O ALA INCHI InChi 1 InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 ALA SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C[C@@H](C(=O)O)N ALA SMILES OpenEye/OEToolkits 1.4.2 CC(C(=O)O)N # _pdbx_chem_comp_identifier.comp_id ALA _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier "(2S)-2-aminopropanoic acid" # data_ALA_LEO2 # _chem_comp.id ALA_LEO2 _chem_comp.name "L-ALALINE C-TERMINAL DEPROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H5 N O2" _chem_comp.mon_nstd_parent_comp_id ALA _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _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 87.077 _chem_comp.one_letter_code A _chem_comp.three_letter_code ALA _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # 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 ALA_LEO2 N N N -1 1 N N N 2.281 26.213 12.804 ? ? ? 1 ALA_LEO2 CA CA C 0 1 N N S 1.169 26.942 13.411 ? ? ? 2 ALA_LEO2 C C C 0 1 N N N 1.539 28.344 13.874 ? ? ? 3 ALA_LEO2 O O O 0 1 N N N 2.709 28.647 14.114 ? ? ? 4 ALA_LEO2 CB CB C 0 1 N N N 0.601 26.143 14.574 ? ? ? 5 ALA_LEO2 OXT OXT O -1 1 N Y N 0.523 29.194 13.997 ? ? ? 6 ALA_LEO2 H H H 0 1 N N N 2.033 25.273 12.493 ? ? ? 7 ALA_LEO2 HA HA H 0 1 N N N 0.399 27.067 12.613 ? ? ? 8 ALA_LEO2 HB1 1HB H 0 1 N N N -0.247 26.699 15.037 ? ? ? 9 ALA_LEO2 HB2 2HB H 0 1 N N N 0.308 25.110 14.270 ? ? ? 10 ALA_LEO2 HB3 3HB H 0 1 N N N 1.384 25.876 15.321 ? ? ? 11 # 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 ALA_LEO2 N CA SING N N 1 ALA_LEO2 N H SING N N 2 ALA_LEO2 CA C SING N N 3 ALA_LEO2 CA CB SING N N 4 ALA_LEO2 CA HA SING N N 5 ALA_LEO2 C O DOUB N N 6 ALA_LEO2 C OXT SING N N 7 ALA_LEO2 CB HB1 SING N N 8 ALA_LEO2 CB HB2 SING N N 9 ALA_LEO2 CB HB3 SING N N 10 # 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 ALA_LEO2 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C[C@@H](C(=O)[O-])[NH-] ALA_LEO2 SMILES OpenEye/OEToolkits 1.4.2 CC(C(=O)[O-])[NH-] # _pdbx_chem_comp_identifier.comp_id ALA_LEO2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azanidylpropanoate # data_ALA_LEO2H # _chem_comp.id ALA_LEO2H _chem_comp.name "L-ALALINE C-TERMINAL PROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H6 N O2" _chem_comp.mon_nstd_parent_comp_id ALA _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _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 88.085 _chem_comp.one_letter_code A _chem_comp.three_letter_code ALA _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # 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 ALA_LEO2H N N N -1 1 N N N 2.281 26.213 12.804 ? ? ? 1 ALA_LEO2H CA CA C 0 1 N N S 1.169 26.942 13.411 ? ? ? 2 ALA_LEO2H C C C 0 1 N N N 1.539 28.344 13.874 ? ? ? 3 ALA_LEO2H O O O 0 1 N N N 2.709 28.647 14.114 ? ? ? 4 ALA_LEO2H CB CB C 0 1 N N N 0.601 26.143 14.574 ? ? ? 5 ALA_LEO2H OXT OXT O 0 1 N Y N 0.523 29.194 13.997 ? ? ? 6 ALA_LEO2H H H H 0 1 N N N 2.033 25.273 12.493 ? ? ? 7 ALA_LEO2H HA HA H 0 1 N N N 0.399 27.067 12.613 ? ? ? 8 ALA_LEO2H HB1 1HB H 0 1 N N N -0.247 26.699 15.037 ? ? ? 9 ALA_LEO2H HB2 2HB H 0 1 N N N 0.308 25.110 14.270 ? ? ? 10 ALA_LEO2H HB3 3HB H 0 1 N N N 1.384 25.876 15.321 ? ? ? 11 ALA_LEO2H HXT HXT H 0 1 N Y N 0.753 30.069 14.286 ? ? ? 12 # 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 ALA_LEO2H N CA SING N N 1 ALA_LEO2H N H SING N N 2 ALA_LEO2H CA C SING N N 3 ALA_LEO2H CA CB SING N N 4 ALA_LEO2H CA HA SING N N 5 ALA_LEO2H C O DOUB N N 6 ALA_LEO2H C OXT SING N N 7 ALA_LEO2H CB HB1 SING N N 8 ALA_LEO2H CB HB2 SING N N 9 ALA_LEO2H CB HB3 SING N N 10 ALA_LEO2H OXT HXT SING N N 11 # 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 ALA_LEO2H SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C[C@@H](C(=O)O)[NH-] ALA_LEO2H SMILES OpenEye/OEToolkits 1.4.2 CC(C(=O)O)[NH-] # _pdbx_chem_comp_identifier.comp_id ALA_LEO2H _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(1S)-1-carboxyethyl]azanide # data_ALA_LFOH # _chem_comp.id ALA_LFOH _chem_comp.name "L-ALALINE FREE NEUTRAL" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H7 N O2" _chem_comp.mon_nstd_parent_comp_id ALA _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _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 89.093 _chem_comp.one_letter_code A _chem_comp.three_letter_code ALA _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # 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 ALA_LFOH N N N 0 1 N N N 2.281 26.213 12.804 ? ? ? 1 ALA_LFOH CA CA C 0 1 N N S 1.169 26.942 13.411 ? ? ? 2 ALA_LFOH C C C 0 1 N N N 1.539 28.344 13.874 ? ? ? 3 ALA_LFOH O O O 0 1 N N N 2.709 28.647 14.114 ? ? ? 4 ALA_LFOH CB CB C 0 1 N N N 0.601 26.143 14.574 ? ? ? 5 ALA_LFOH OXT OXT O 0 1 N Y N 0.523 29.194 13.997 ? ? ? 6 ALA_LFOH HA HA H 0 1 N N N 0.399 27.067 12.613 ? ? ? 7 ALA_LFOH HB1 1HB H 0 1 N N N -0.247 26.699 15.037 ? ? ? 8 ALA_LFOH HB2 2HB H 0 1 N N N 0.308 25.110 14.270 ? ? ? 9 ALA_LFOH HB3 3HB H 0 1 N N N 1.384 25.876 15.321 ? ? ? 10 ALA_LFOH HXT HXT H 0 1 N Y N 0.753 30.069 14.286 ? ? ? 11 ALA_LFOH H1 H1 H 0 1 N N N 2.083 26.047 11.838 ? ? ? 12 ALA_LFOH H2 H2 H 0 1 N N N 3.118 26.755 12.884 ? ? ? 13 # 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 ALA_LFOH N CA SING N N 1 ALA_LFOH CA C SING N N 2 ALA_LFOH CA CB SING N N 3 ALA_LFOH CA HA SING N N 4 ALA_LFOH C O DOUB N N 5 ALA_LFOH C OXT SING N N 6 ALA_LFOH CB HB1 SING N N 7 ALA_LFOH CB HB2 SING N N 8 ALA_LFOH CB HB3 SING N N 9 ALA_LFOH OXT HXT SING N N 10 ALA_LFOH H1 N SING N N 11 ALA_LFOH H2 N SING N N 12 # 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 ALA_LFOH SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C[C@@H](C(=O)O)N ALA_LFOH SMILES OpenEye/OEToolkits 1.4.2 CC(C(=O)O)N # _pdbx_chem_comp_identifier.comp_id ALA_LFOH _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier "(2S)-2-aminopropanoic acid" # data_ALA_LFZW # _chem_comp.id ALA_LFZW _chem_comp.name "L-ALALINE FREE ZWITTERION" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H7 N O2" _chem_comp.mon_nstd_parent_comp_id ALA _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _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 89.093 _chem_comp.one_letter_code A _chem_comp.three_letter_code ALA _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # 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 ALA_LFZW N N N 1 1 N N N 2.281 26.213 12.804 ? ? ? 1 ALA_LFZW CA CA C 0 1 N N S 1.169 26.942 13.411 ? ? ? 2 ALA_LFZW C C C 0 1 N N N 1.539 28.344 13.874 ? ? ? 3 ALA_LFZW O O O 0 1 N N N 2.709 28.647 14.114 ? ? ? 4 ALA_LFZW CB CB C 0 1 N N N 0.601 26.143 14.574 ? ? ? 5 ALA_LFZW OXT OXT O -1 1 N Y N 0.523 29.194 13.997 ? ? ? 6 ALA_LFZW HA HA H 0 1 N N N 0.399 27.067 12.613 ? ? ? 7 ALA_LFZW HB1 1HB H 0 1 N N N -0.247 26.699 15.037 ? ? ? 8 ALA_LFZW HB2 2HB H 0 1 N N N 0.308 25.110 14.270 ? ? ? 9 ALA_LFZW HB3 3HB H 0 1 N N N 1.384 25.876 15.321 ? ? ? 10 ALA_LFZW H1 H1 H 0 1 N N N 2.083 26.047 11.838 ? ? ? 11 ALA_LFZW H2 H2 H 0 1 N N N 3.118 26.755 12.884 ? ? ? 12 ALA_LFZW H3 H3 H 0 1 N N N 2.403 25.339 13.275 ? ? ? 13 # 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 ALA_LFZW N CA SING N N 1 ALA_LFZW CA C SING N N 2 ALA_LFZW CA CB SING N N 3 ALA_LFZW CA HA SING N N 4 ALA_LFZW C O DOUB N N 5 ALA_LFZW C OXT SING N N 6 ALA_LFZW CB HB1 SING N N 7 ALA_LFZW CB HB2 SING N N 8 ALA_LFZW CB HB3 SING N N 9 ALA_LFZW H1 N SING N N 10 ALA_LFZW H2 N SING N N 11 ALA_LFZW H3 N SING N N 12 # 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 ALA_LFZW SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C[C@@H](C(=O)[O-])[NH3+] ALA_LFZW SMILES OpenEye/OEToolkits 1.4.2 CC(C(=O)[O-])[NH3+] # _pdbx_chem_comp_identifier.comp_id ALA_LFZW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azaniumylpropanoate # data_ALA_LL # _chem_comp.id ALA_LL _chem_comp.name "L-ALALINE - LINKING EMBEDDED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H5 N O" _chem_comp.mon_nstd_parent_comp_id ALA _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _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 71.078 _chem_comp.one_letter_code A _chem_comp.three_letter_code ALA _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # 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 ALA_LL N N N -1 1 N N N 2.281 26.213 12.804 ? ? ? 1 ALA_LL CA CA C 0 1 N N S 1.169 26.942 13.411 ? ? ? 2 ALA_LL C C C -1 1 N N N 1.539 28.344 13.874 ? ? ? 3 ALA_LL O O O 0 1 N N N 2.709 28.647 14.114 ? ? ? 4 ALA_LL CB CB C 0 1 N N N 0.601 26.143 14.574 ? ? ? 5 ALA_LL H H H 0 1 N N N 2.033 25.273 12.493 ? ? ? 6 ALA_LL HA HA H 0 1 N N N 0.399 27.067 12.613 ? ? ? 7 ALA_LL HB1 1HB H 0 1 N N N -0.247 26.699 15.037 ? ? ? 8 ALA_LL HB2 2HB H 0 1 N N N 0.308 25.110 14.270 ? ? ? 9 ALA_LL HB3 3HB H 0 1 N N N 1.384 25.876 15.321 ? ? ? 10 # 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 ALA_LL N CA SING N N 1 ALA_LL N H SING N N 2 ALA_LL CA C SING N N 3 ALA_LL CA CB SING N N 4 ALA_LL CA HA SING N N 5 ALA_LL C O DOUB N N 6 ALA_LL CB HB1 SING N N 7 ALA_LL CB HB2 SING N N 8 ALA_LL CB HB3 SING N N 9 # 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 ALA_LL SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C[C@@H]([C-]=O)[NH-] ALA_LL SMILES OpenEye/OEToolkits 1.4.2 CC([C-]=O)[NH-] # _pdbx_chem_comp_identifier.comp_id ALA_LL _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-1-oxopropan-2-yl]azanide # data_ALA_LSN3 # _chem_comp.id ALA_LSN3 _chem_comp.name "L-ALALINE N-TERMINAL PROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H7 N O" _chem_comp.mon_nstd_parent_comp_id ALA _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _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 73.094 _chem_comp.one_letter_code A _chem_comp.three_letter_code ALA _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # 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 ALA_LSN3 N N N 1 1 N N N 2.281 26.213 12.804 ? ? ? 1 ALA_LSN3 CA CA C 0 1 N N S 1.169 26.942 13.411 ? ? ? 2 ALA_LSN3 C C C -1 1 N N N 1.539 28.344 13.874 ? ? ? 3 ALA_LSN3 O O O 0 1 N N N 2.709 28.647 14.114 ? ? ? 4 ALA_LSN3 CB CB C 0 1 N N N 0.601 26.143 14.574 ? ? ? 5 ALA_LSN3 HA HA H 0 1 N N N 0.399 27.067 12.613 ? ? ? 6 ALA_LSN3 HB1 1HB H 0 1 N N N -0.247 26.699 15.037 ? ? ? 7 ALA_LSN3 HB2 2HB H 0 1 N N N 0.308 25.110 14.270 ? ? ? 8 ALA_LSN3 HB3 3HB H 0 1 N N N 1.384 25.876 15.321 ? ? ? 9 ALA_LSN3 H1 H1 H 0 1 N N N 2.083 26.047 11.838 ? ? ? 10 ALA_LSN3 H2 H2 H 0 1 N N N 3.118 26.755 12.884 ? ? ? 11 ALA_LSN3 H3 H3 H 0 1 N N N 2.403 25.339 13.275 ? ? ? 12 # 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 ALA_LSN3 N CA SING N N 1 ALA_LSN3 CA C SING N N 2 ALA_LSN3 CA CB SING N N 3 ALA_LSN3 CA HA SING N N 4 ALA_LSN3 C O DOUB N N 5 ALA_LSN3 CB HB1 SING N N 6 ALA_LSN3 CB HB2 SING N N 7 ALA_LSN3 CB HB3 SING N N 8 ALA_LSN3 H1 N SING N N 9 ALA_LSN3 H2 N SING N N 10 ALA_LSN3 H3 N SING N N 11 # 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 ALA_LSN3 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C[C@@H]([C-]=O)[NH3+] ALA_LSN3 SMILES OpenEye/OEToolkits 1.4.2 CC([C-]=O)[NH3+] # _pdbx_chem_comp_identifier.comp_id ALA_LSN3 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-1-oxopropan-2-yl]azanium # data_ARG # _chem_comp.id ARG _chem_comp.name ARGININE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H15 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2006-12-21 _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 175.209 _chem_comp.one_letter_code R _chem_comp.three_letter_code ARG _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 # 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 ARG N N N 0 1 N N N 69.812 14.685 89.810 -0.469 1.110 -0.993 1 ARG CA CA C 0 1 N N S 70.052 14.573 91.280 0.004 2.294 -1.708 2 ARG C C C 0 1 N N N 71.542 14.389 91.604 -0.907 2.521 -2.901 3 ARG O O O 0 1 N N N 72.354 14.342 90.659 -1.827 1.789 -3.242 4 ARG CB CB C 0 1 N N N 69.227 13.419 91.854 1.475 2.150 -2.127 5 ARG CG CG C 0 1 N N N 67.722 13.607 91.686 1.745 1.017 -3.130 6 ARG CD CD C 0 1 N N N 66.952 12.344 92.045 3.210 0.954 -3.557 7 ARG NE NE N 0 1 N N N 67.307 11.224 91.178 4.071 0.726 -2.421 8 ARG CZ CZ C 0 1 N N N 66.932 9.966 91.380 5.469 0.624 -2.528 9 ARG NH1 NH1 N 0 1 N N N 66.176 9.651 92.421 6.259 0.404 -1.405 10 ARG NH2 NH2 N 1 1 N N N 67.344 9.015 90.554 6.078 0.744 -3.773 11 ARG OXT OXT O 0 1 N Y N 71.901 14.320 92.798 -0.588 3.659 -3.574 12 ARG H H H 0 1 N N N 68.822 14.807 89.594 -0.058 0.903 -0.109 13 ARG HN2 HN2 H 0 1 N Y N 70.205 13.888 89.308 -1.024 0.452 -1.494 14 ARG HA HA H 0 1 N N N 69.728 15.528 91.756 -0.103 3.152 -1.034 15 ARG HB2 1HB H 0 1 N N N 69.554 12.445 91.420 2.086 1.988 -1.230 16 ARG HB3 2HB H 0 1 N N N 69.486 13.241 92.923 1.814 3.099 -2.563 17 ARG HG2 1HG H 0 1 N N N 67.355 14.485 92.266 1.136 1.170 -4.029 18 ARG HG3 2HG H 0 1 N N N 67.468 13.958 90.658 1.447 0.054 -2.698 19 ARG HD2 1HD H 0 1 N N N 67.083 12.081 93.120 3.348 0.133 -4.269 20 ARG HD3 2HD H 0 1 N N N 65.851 12.525 92.042 3.505 1.880 -4.062 21 ARG HE HE H 0 1 N N N 68.324 11.220 91.100 3.674 0.627 -1.479 22 ARG HH11 1HH1 H 0 0 N N N 65.888 8.684 92.576 7.271 0.331 -1.484 23 ARG HH12 2HH1 H 0 0 N N N 65.339 10.234 92.397 5.858 0.307 -0.476 24 ARG HH21 1HH2 H 0 0 N N N 67.926 9.257 89.752 5.530 0.906 -4.614 25 ARG HH22 2HH2 H 0 0 N N N 67.056 8.048 90.709 7.088 0.675 -3.874 26 ARG HXT HXT H 0 1 N Y N 72.822 14.206 92.998 -1.149 3.855 -4.355 27 # 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 ARG N CA SING N N 1 ARG N H SING N N 2 ARG N HN2 SING N N 3 ARG CA C SING N N 4 ARG CA CB SING N N 5 ARG CA HA SING N N 6 ARG C O DOUB N N 7 ARG C OXT SING N N 8 ARG CB CG SING N N 9 ARG CB HB2 SING N N 10 ARG CB HB3 SING N N 11 ARG CG CD SING N N 12 ARG CG HG2 SING N N 13 ARG CG HG3 SING N N 14 ARG CD NE SING N N 15 ARG CD HD2 SING N N 16 ARG CD HD3 SING N N 17 ARG NE CZ SING N N 18 ARG NE HE SING N N 19 ARG CZ NH1 SING N N 20 ARG CZ NH2 DOUB N N 21 ARG NH1 HH11 SING N N 22 ARG NH1 HH12 SING N N 23 ARG NH2 HH21 SING N N 24 ARG NH2 HH22 SING N N 25 ARG OXT HXT SING N N 26 # 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 ARG SMILES CACTVS 2.87 N[C@@H](CCCNC(N)=[NH2+])C(O)=O ARG SMILES_CANONICAL CACTVS 2.87 NC(CCCNC(N)=[NH2+])C(O)=O ARG INCHI InChi 1 InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m0/s1 ARG SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N ARG SMILES OpenEye/OEToolkits 1.4.2 C(CC(C(=O)O)N)CNC(=[NH2+])N # _pdbx_chem_comp_identifier.comp_id ARG _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [amino-[[(4S)-4-amino-4-carboxy-butyl]amino]methylidene]azanium # data_ARG_LEO2 # _chem_comp.id ARG_LEO2 _chem_comp.name "L-ARGININE C-TERMINAL DEPROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H13 N4 O2" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _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 173.193 _chem_comp.one_letter_code R _chem_comp.three_letter_code ARG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # 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 ARG_LEO2 N N N -1 1 N N N 69.812 14.685 89.810 ? ? ? 1 ARG_LEO2 CA CA C 0 1 N N S 70.052 14.573 91.280 ? ? ? 2 ARG_LEO2 C C C 0 1 N N N 71.542 14.389 91.604 ? ? ? 3 ARG_LEO2 O O O 0 1 N N N 72.354 14.342 90.659 ? ? ? 4 ARG_LEO2 CB CB C 0 1 N N N 69.227 13.419 91.854 ? ? ? 5 ARG_LEO2 CG CG C 0 1 N N N 67.722 13.607 91.686 ? ? ? 6 ARG_LEO2 CD CD C 0 1 N N N 66.952 12.344 92.045 ? ? ? 7 ARG_LEO2 NE NE N 0 1 N N N 67.307 11.224 91.178 ? ? ? 8 ARG_LEO2 CZ CZ C 0 1 N N N 66.932 9.966 91.380 ? ? ? 9 ARG_LEO2 NH1 NH1 N 0 1 N N N 66.176 9.651 92.421 ? ? ? 10 ARG_LEO2 NH2 NH2 N 1 1 N N N 67.344 9.015 90.554 ? ? ? 11 ARG_LEO2 OXT OXT O -1 1 N Y N 71.901 14.320 92.798 ? ? ? 12 ARG_LEO2 H H H 0 1 N N N 68.822 14.807 89.594 ? ? ? 13 ARG_LEO2 HA HA H 0 1 N N N 69.728 15.528 91.756 ? ? ? 14 ARG_LEO2 HB2 1HB H 0 1 N N N 69.554 12.445 91.420 ? ? ? 15 ARG_LEO2 HB3 2HB H 0 1 N N N 69.486 13.241 92.923 ? ? ? 16 ARG_LEO2 HG2 1HG H 0 1 N N N 67.355 14.485 92.266 ? ? ? 17 ARG_LEO2 HG3 2HG H 0 1 N N N 67.468 13.958 90.658 ? ? ? 18 ARG_LEO2 HD2 1HD H 0 1 N N N 67.083 12.081 93.120 ? ? ? 19 ARG_LEO2 HD3 2HD H 0 1 N N N 65.851 12.525 92.042 ? ? ? 20 ARG_LEO2 HE HE H 0 1 N N N 68.324 11.220 91.100 ? ? ? 21 ARG_LEO2 HH11 1HH1 H 0 0 N N N 65.888 8.684 92.576 ? ? ? 22 ARG_LEO2 HH12 2HH1 H 0 0 N N N 65.339 10.234 92.397 ? ? ? 23 ARG_LEO2 HH21 1HH2 H 0 0 N N N 67.926 9.257 89.752 ? ? ? 24 ARG_LEO2 HH22 2HH2 H 0 0 N N N 67.056 8.048 90.709 ? ? ? 25 # 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 ARG_LEO2 N CA SING N N 1 ARG_LEO2 N H SING N N 2 ARG_LEO2 CA C SING N N 3 ARG_LEO2 CA CB SING N N 4 ARG_LEO2 CA HA SING N N 5 ARG_LEO2 C O DOUB N N 6 ARG_LEO2 C OXT SING N N 7 ARG_LEO2 CB CG SING N N 8 ARG_LEO2 CB HB2 SING N N 9 ARG_LEO2 CB HB3 SING N N 10 ARG_LEO2 CG CD SING N N 11 ARG_LEO2 CG HG2 SING N N 12 ARG_LEO2 CG HG3 SING N N 13 ARG_LEO2 CD NE SING N N 14 ARG_LEO2 CD HD2 SING N N 15 ARG_LEO2 CD HD3 SING N N 16 ARG_LEO2 NE CZ SING N N 17 ARG_LEO2 NE HE SING N N 18 ARG_LEO2 CZ NH1 SING N N 19 ARG_LEO2 CZ NH2 DOUB N N 20 ARG_LEO2 NH1 HH11 SING N N 21 ARG_LEO2 NH1 HH12 SING N N 22 ARG_LEO2 NH2 HH21 SING N N 23 ARG_LEO2 NH2 HH22 SING N N 24 # 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 ARG_LEO2 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(C[C@@H](C(=O)[O-])[NH-])CNC(=[NH2+])N ARG_LEO2 SMILES OpenEye/OEToolkits 1.4.2 C(CC(C(=O)[O-])[NH-])CNC(=[NH2+])N # _pdbx_chem_comp_identifier.comp_id ARG_LEO2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-5-[(amino-azaniumylidene-methyl)amino]-2-azanidyl-pentanoate # data_ARG_LEO2_DHH12 # _chem_comp.id ARG_LEO2_DHH12 _chem_comp.name "L-ARGININE-C-TERMINAL DEPROTONATED FRAGMENT/WITH SIDE CHAIN DEPROTONATED NH1" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H12 N4 O2" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _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 172.185 _chem_comp.one_letter_code R _chem_comp.three_letter_code ARG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # 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 ARG_LEO2_DHH12 N N N -1 1 N N N 69.812 14.685 89.810 ? ? ? 1 ARG_LEO2_DHH12 CA CA C 0 1 N N S 70.052 14.573 91.280 ? ? ? 2 ARG_LEO2_DHH12 C C C 0 1 N N N 71.542 14.389 91.604 ? ? ? 3 ARG_LEO2_DHH12 O O O 0 1 N N N 72.354 14.342 90.659 ? ? ? 4 ARG_LEO2_DHH12 CB CB C 0 1 N N N 69.227 13.419 91.854 ? ? ? 5 ARG_LEO2_DHH12 CG CG C 0 1 N N N 67.722 13.607 91.686 ? ? ? 6 ARG_LEO2_DHH12 CD CD C 0 1 N N N 66.952 12.344 92.045 ? ? ? 7 ARG_LEO2_DHH12 NE NE N 0 1 N N N 67.307 11.224 91.178 ? ? ? 8 ARG_LEO2_DHH12 CZ CZ C 0 1 N N N 66.932 9.966 91.380 ? ? ? 9 ARG_LEO2_DHH12 NH1 NH1 N 0 1 N N N 66.176 9.651 92.421 ? ? ? 10 ARG_LEO2_DHH12 NH2 NH2 N 0 1 N N N 67.344 9.015 90.554 ? ? ? 11 ARG_LEO2_DHH12 OXT OXT O -1 1 N Y N 71.901 14.320 92.798 ? ? ? 12 ARG_LEO2_DHH12 H H H 0 1 N N N 68.822 14.807 89.594 ? ? ? 13 ARG_LEO2_DHH12 HA HA H 0 1 N N N 69.728 15.528 91.756 ? ? ? 14 ARG_LEO2_DHH12 HB2 1HB H 0 1 N N N 69.554 12.445 91.420 ? ? ? 15 ARG_LEO2_DHH12 HB3 2HB H 0 1 N N N 69.486 13.241 92.923 ? ? ? 16 ARG_LEO2_DHH12 HG2 1HG H 0 1 N N N 67.355 14.485 92.266 ? ? ? 17 ARG_LEO2_DHH12 HG3 2HG H 0 1 N N N 67.468 13.958 90.658 ? ? ? 18 ARG_LEO2_DHH12 HD2 1HD H 0 1 N N N 67.083 12.081 93.120 ? ? ? 19 ARG_LEO2_DHH12 HD3 2HD H 0 1 N N N 65.851 12.525 92.042 ? ? ? 20 ARG_LEO2_DHH12 HE HE H 0 1 N N N 68.324 11.220 91.100 ? ? ? 21 ARG_LEO2_DHH12 HH11 1HH1 H 0 0 N N N 65.888 8.684 92.576 ? ? ? 22 ARG_LEO2_DHH12 HH21 1HH2 H 0 0 N N N 67.926 9.257 89.752 ? ? ? 23 ARG_LEO2_DHH12 HH22 2HH2 H 0 0 N N N 67.056 8.048 90.709 ? ? ? 24 # 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 ARG_LEO2_DHH12 N CA SING N N 1 ARG_LEO2_DHH12 N H SING N N 2 ARG_LEO2_DHH12 CA C SING N N 3 ARG_LEO2_DHH12 CA CB SING N N 4 ARG_LEO2_DHH12 CA HA SING N N 5 ARG_LEO2_DHH12 C O DOUB N N 6 ARG_LEO2_DHH12 C OXT SING N N 7 ARG_LEO2_DHH12 CB CG SING N N 8 ARG_LEO2_DHH12 CB HB2 SING N N 9 ARG_LEO2_DHH12 CB HB3 SING N N 10 ARG_LEO2_DHH12 CG CD SING N N 11 ARG_LEO2_DHH12 CG HG2 SING N N 12 ARG_LEO2_DHH12 CG HG3 SING N N 13 ARG_LEO2_DHH12 CD NE SING N N 14 ARG_LEO2_DHH12 CD HD2 SING N N 15 ARG_LEO2_DHH12 CD HD3 SING N N 16 ARG_LEO2_DHH12 NE CZ SING N N 17 ARG_LEO2_DHH12 NE HE SING N N 18 ARG_LEO2_DHH12 CZ NH1 DOUB N E 19 ARG_LEO2_DHH12 CZ NH2 SING N N 20 ARG_LEO2_DHH12 NH1 HH11 SING N N 21 ARG_LEO2_DHH12 NH2 HH21 SING N N 22 ARG_LEO2_DHH12 NH2 HH22 SING N N 23 # 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 ARG_LEO2_DHH12 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 [H]/N=C(\N)/NCCC[C@@H](C(=O)[O-])[NH-] ARG_LEO2_DHH12 SMILES OpenEye/OEToolkits 1.4.2 [H]N=C(N)NCCCC(C(=O)[O-])[NH-] # _pdbx_chem_comp_identifier.comp_id ARG_LEO2_DHH12 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azanidyl-5-carbamimidamido-pentanoate # data_ARG_LEO2_DHH22 # _chem_comp.id ARG_LEO2_DHH22 _chem_comp.name "L-ARGININE-C-TERMINAL DEPROTONATED FRAGMENT/WITH SIDE CHAIN DEPROTONATED NH2" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H12 N4 O2" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _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 172.185 _chem_comp.one_letter_code R _chem_comp.three_letter_code ARG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # 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 ARG_LEO2_DHH22 N N N -1 1 N N N 69.812 14.685 89.810 ? ? ? 1 ARG_LEO2_DHH22 CA CA C 0 1 N N S 70.052 14.573 91.280 ? ? ? 2 ARG_LEO2_DHH22 C C C 0 1 N N N 71.542 14.389 91.604 ? ? ? 3 ARG_LEO2_DHH22 O O O 0 1 N N N 72.354 14.342 90.659 ? ? ? 4 ARG_LEO2_DHH22 CB CB C 0 1 N N N 69.227 13.419 91.854 ? ? ? 5 ARG_LEO2_DHH22 CG CG C 0 1 N N N 67.722 13.607 91.686 ? ? ? 6 ARG_LEO2_DHH22 CD CD C 0 1 N N N 66.952 12.344 92.045 ? ? ? 7 ARG_LEO2_DHH22 NE NE N 0 1 N N N 67.307 11.224 91.178 ? ? ? 8 ARG_LEO2_DHH22 CZ CZ C 0 1 N N N 66.932 9.966 91.380 ? ? ? 9 ARG_LEO2_DHH22 NH1 NH1 N 0 1 N N N 66.176 9.651 92.421 ? ? ? 10 ARG_LEO2_DHH22 NH2 NH2 N 0 1 N N N 67.344 9.015 90.554 ? ? ? 11 ARG_LEO2_DHH22 OXT OXT O -1 1 N Y N 71.901 14.320 92.798 ? ? ? 12 ARG_LEO2_DHH22 H H H 0 1 N N N 68.822 14.807 89.594 ? ? ? 13 ARG_LEO2_DHH22 HA HA H 0 1 N N N 69.728 15.528 91.756 ? ? ? 14 ARG_LEO2_DHH22 HB2 1HB H 0 1 N N N 69.554 12.445 91.420 ? ? ? 15 ARG_LEO2_DHH22 HB3 2HB H 0 1 N N N 69.486 13.241 92.923 ? ? ? 16 ARG_LEO2_DHH22 HG2 1HG H 0 1 N N N 67.355 14.485 92.266 ? ? ? 17 ARG_LEO2_DHH22 HG3 2HG H 0 1 N N N 67.468 13.958 90.658 ? ? ? 18 ARG_LEO2_DHH22 HD2 1HD H 0 1 N N N 67.083 12.081 93.120 ? ? ? 19 ARG_LEO2_DHH22 HD3 2HD H 0 1 N N N 65.851 12.525 92.042 ? ? ? 20 ARG_LEO2_DHH22 HE HE H 0 1 N N N 68.324 11.220 91.100 ? ? ? 21 ARG_LEO2_DHH22 HH11 1HH1 H 0 0 N N N 65.888 8.684 92.576 ? ? ? 22 ARG_LEO2_DHH22 HH12 2HH1 H 0 0 N N N 65.339 10.234 92.397 ? ? ? 23 ARG_LEO2_DHH22 HH21 1HH2 H 0 0 N N N 67.926 9.257 89.752 ? ? ? 24 # 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 ARG_LEO2_DHH22 N CA SING N N 1 ARG_LEO2_DHH22 N H SING N N 2 ARG_LEO2_DHH22 CA C SING N N 3 ARG_LEO2_DHH22 CA CB SING N N 4 ARG_LEO2_DHH22 CA HA SING N N 5 ARG_LEO2_DHH22 C O DOUB N N 6 ARG_LEO2_DHH22 C OXT SING N N 7 ARG_LEO2_DHH22 CB CG SING N N 8 ARG_LEO2_DHH22 CB HB2 SING N N 9 ARG_LEO2_DHH22 CB HB3 SING N N 10 ARG_LEO2_DHH22 CG CD SING N N 11 ARG_LEO2_DHH22 CG HG2 SING N N 12 ARG_LEO2_DHH22 CG HG3 SING N N 13 ARG_LEO2_DHH22 CD NE SING N N 14 ARG_LEO2_DHH22 CD HD2 SING N N 15 ARG_LEO2_DHH22 CD HD3 SING N N 16 ARG_LEO2_DHH22 NE CZ SING N N 17 ARG_LEO2_DHH22 NE HE SING N N 18 ARG_LEO2_DHH22 CZ NH1 SING N N 19 ARG_LEO2_DHH22 CZ NH2 DOUB N Z 20 ARG_LEO2_DHH22 NH1 HH11 SING N N 21 ARG_LEO2_DHH22 NH1 HH12 SING N N 22 ARG_LEO2_DHH22 NH2 HH21 SING N N 23 # 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 ARG_LEO2_DHH22 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 [H]/N=C(/N)\NCCC[C@@H](C(=O)[O-])[NH-] ARG_LEO2_DHH22 SMILES OpenEye/OEToolkits 1.4.2 [H]N=C(N)NCCCC(C(=O)[O-])[NH-] # _pdbx_chem_comp_identifier.comp_id ARG_LEO2_DHH22 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azanidyl-5-carbamimidamido-pentanoate # data_ARG_LEO2H # _chem_comp.id ARG_LEO2H _chem_comp.name "L-ARGININE C-TERMINAL PROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H14 N4 O2" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _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 174.201 _chem_comp.one_letter_code R _chem_comp.three_letter_code ARG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # 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 ARG_LEO2H N N N -1 1 N N N 69.812 14.685 89.810 ? ? ? 1 ARG_LEO2H CA CA C 0 1 N N S 70.052 14.573 91.280 ? ? ? 2 ARG_LEO2H C C C 0 1 N N N 71.542 14.389 91.604 ? ? ? 3 ARG_LEO2H O O O 0 1 N N N 72.354 14.342 90.659 ? ? ? 4 ARG_LEO2H CB CB C 0 1 N N N 69.227 13.419 91.854 ? ? ? 5 ARG_LEO2H CG CG C 0 1 N N N 67.722 13.607 91.686 ? ? ? 6 ARG_LEO2H CD CD C 0 1 N N N 66.952 12.344 92.045 ? ? ? 7 ARG_LEO2H NE NE N 0 1 N N N 67.307 11.224 91.178 ? ? ? 8 ARG_LEO2H CZ CZ C 0 1 N N N 66.932 9.966 91.380 ? ? ? 9 ARG_LEO2H NH1 NH1 N 0 1 N N N 66.176 9.651 92.421 ? ? ? 10 ARG_LEO2H NH2 NH2 N 1 1 N N N 67.344 9.015 90.554 ? ? ? 11 ARG_LEO2H OXT OXT O 0 1 N Y N 71.901 14.320 92.798 ? ? ? 12 ARG_LEO2H H H H 0 1 N N N 68.822 14.807 89.594 ? ? ? 13 ARG_LEO2H HA HA H 0 1 N N N 69.728 15.528 91.756 ? ? ? 14 ARG_LEO2H HB2 1HB H 0 1 N N N 69.554 12.445 91.420 ? ? ? 15 ARG_LEO2H HB3 2HB H 0 1 N N N 69.486 13.241 92.923 ? ? ? 16 ARG_LEO2H HG2 1HG H 0 1 N N N 67.355 14.485 92.266 ? ? ? 17 ARG_LEO2H HG3 2HG H 0 1 N N N 67.468 13.958 90.658 ? ? ? 18 ARG_LEO2H HD2 1HD H 0 1 N N N 67.083 12.081 93.120 ? ? ? 19 ARG_LEO2H HD3 2HD H 0 1 N N N 65.851 12.525 92.042 ? ? ? 20 ARG_LEO2H HE HE H 0 1 N N N 68.324 11.220 91.100 ? ? ? 21 ARG_LEO2H HH11 1HH1 H 0 0 N N N 65.888 8.684 92.576 ? ? ? 22 ARG_LEO2H HH12 2HH1 H 0 0 N N N 65.339 10.234 92.397 ? ? ? 23 ARG_LEO2H HH21 1HH2 H 0 0 N N N 67.926 9.257 89.752 ? ? ? 24 ARG_LEO2H HH22 2HH2 H 0 0 N N N 67.056 8.048 90.709 ? ? ? 25 ARG_LEO2H HXT HXT H 0 1 N Y N 72.822 14.206 92.998 ? ? ? 26 # 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 ARG_LEO2H N CA SING N N 1 ARG_LEO2H N H SING N N 2 ARG_LEO2H CA C SING N N 3 ARG_LEO2H CA CB SING N N 4 ARG_LEO2H CA HA SING N N 5 ARG_LEO2H C O DOUB N N 6 ARG_LEO2H C OXT SING N N 7 ARG_LEO2H CB CG SING N N 8 ARG_LEO2H CB HB2 SING N N 9 ARG_LEO2H CB HB3 SING N N 10 ARG_LEO2H CG CD SING N N 11 ARG_LEO2H CG HG2 SING N N 12 ARG_LEO2H CG HG3 SING N N 13 ARG_LEO2H CD NE SING N N 14 ARG_LEO2H CD HD2 SING N N 15 ARG_LEO2H CD HD3 SING N N 16 ARG_LEO2H NE CZ SING N N 17 ARG_LEO2H NE HE SING N N 18 ARG_LEO2H CZ NH1 SING N N 19 ARG_LEO2H CZ NH2 DOUB N N 20 ARG_LEO2H NH1 HH11 SING N N 21 ARG_LEO2H NH1 HH12 SING N N 22 ARG_LEO2H NH2 HH21 SING N N 23 ARG_LEO2H NH2 HH22 SING N N 24 ARG_LEO2H OXT HXT SING N N 25 # 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 ARG_LEO2H SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(C[C@@H](C(=O)O)[NH-])CNC(=[NH2+])N ARG_LEO2H SMILES OpenEye/OEToolkits 1.4.2 C(CC(C(=O)O)[NH-])CNC(=[NH2+])N # _pdbx_chem_comp_identifier.comp_id ARG_LEO2H _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(1S)-4-[(amino-azaniumylidene-methyl)amino]-1-carboxy-butyl]azanide # data_ARG_LEO2H_DHH12 # _chem_comp.id ARG_LEO2H_DHH12 _chem_comp.name "L-ARGININE-C-TERMINAL PROTONATED FRAGMENT/WITH SIDE CHAIN DEPROTONATED NH1" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H13 N4 O2" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _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 173.193 _chem_comp.one_letter_code R _chem_comp.three_letter_code ARG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # 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 ARG_LEO2H_DHH12 N N N -1 1 N N N 69.812 14.685 89.810 ? ? ? 1 ARG_LEO2H_DHH12 CA CA C 0 1 N N S 70.052 14.573 91.280 ? ? ? 2 ARG_LEO2H_DHH12 C C C 0 1 N N N 71.542 14.389 91.604 ? ? ? 3 ARG_LEO2H_DHH12 O O O 0 1 N N N 72.354 14.342 90.659 ? ? ? 4 ARG_LEO2H_DHH12 CB CB C 0 1 N N N 69.227 13.419 91.854 ? ? ? 5 ARG_LEO2H_DHH12 CG CG C 0 1 N N N 67.722 13.607 91.686 ? ? ? 6 ARG_LEO2H_DHH12 CD CD C 0 1 N N N 66.952 12.344 92.045 ? ? ? 7 ARG_LEO2H_DHH12 NE NE N 0 1 N N N 67.307 11.224 91.178 ? ? ? 8 ARG_LEO2H_DHH12 CZ CZ C 0 1 N N N 66.932 9.966 91.380 ? ? ? 9 ARG_LEO2H_DHH12 NH1 NH1 N 0 1 N N N 66.176 9.651 92.421 ? ? ? 10 ARG_LEO2H_DHH12 NH2 NH2 N 0 1 N N N 67.344 9.015 90.554 ? ? ? 11 ARG_LEO2H_DHH12 OXT OXT O 0 1 N Y N 71.901 14.320 92.798 ? ? ? 12 ARG_LEO2H_DHH12 H H H 0 1 N N N 68.822 14.807 89.594 ? ? ? 13 ARG_LEO2H_DHH12 HA HA H 0 1 N N N 69.728 15.528 91.756 ? ? ? 14 ARG_LEO2H_DHH12 HB2 1HB H 0 1 N N N 69.554 12.445 91.420 ? ? ? 15 ARG_LEO2H_DHH12 HB3 2HB H 0 1 N N N 69.486 13.241 92.923 ? ? ? 16 ARG_LEO2H_DHH12 HG2 1HG H 0 1 N N N 67.355 14.485 92.266 ? ? ? 17 ARG_LEO2H_DHH12 HG3 2HG H 0 1 N N N 67.468 13.958 90.658 ? ? ? 18 ARG_LEO2H_DHH12 HD2 1HD H 0 1 N N N 67.083 12.081 93.120 ? ? ? 19 ARG_LEO2H_DHH12 HD3 2HD H 0 1 N N N 65.851 12.525 92.042 ? ? ? 20 ARG_LEO2H_DHH12 HE HE H 0 1 N N N 68.324 11.220 91.100 ? ? ? 21 ARG_LEO2H_DHH12 HH11 1HH1 H 0 0 N N N 65.888 8.684 92.576 ? ? ? 22 ARG_LEO2H_DHH12 HH21 1HH2 H 0 0 N N N 67.926 9.257 89.752 ? ? ? 23 ARG_LEO2H_DHH12 HH22 2HH2 H 0 0 N N N 67.056 8.048 90.709 ? ? ? 24 ARG_LEO2H_DHH12 HXT HXT H 0 1 N Y N 72.822 14.206 92.998 ? ? ? 25 # 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 ARG_LEO2H_DHH12 N CA SING N N 1 ARG_LEO2H_DHH12 N H SING N N 2 ARG_LEO2H_DHH12 CA C SING N N 3 ARG_LEO2H_DHH12 CA CB SING N N 4 ARG_LEO2H_DHH12 CA HA SING N N 5 ARG_LEO2H_DHH12 C O DOUB N N 6 ARG_LEO2H_DHH12 C OXT SING N N 7 ARG_LEO2H_DHH12 CB CG SING N N 8 ARG_LEO2H_DHH12 CB HB2 SING N N 9 ARG_LEO2H_DHH12 CB HB3 SING N N 10 ARG_LEO2H_DHH12 CG CD SING N N 11 ARG_LEO2H_DHH12 CG HG2 SING N N 12 ARG_LEO2H_DHH12 CG HG3 SING N N 13 ARG_LEO2H_DHH12 CD NE SING N N 14 ARG_LEO2H_DHH12 CD HD2 SING N N 15 ARG_LEO2H_DHH12 CD HD3 SING N N 16 ARG_LEO2H_DHH12 NE CZ SING N N 17 ARG_LEO2H_DHH12 NE HE SING N N 18 ARG_LEO2H_DHH12 CZ NH1 DOUB N E 19 ARG_LEO2H_DHH12 CZ NH2 SING N N 20 ARG_LEO2H_DHH12 NH1 HH11 SING N N 21 ARG_LEO2H_DHH12 NH2 HH21 SING N N 22 ARG_LEO2H_DHH12 NH2 HH22 SING N N 23 ARG_LEO2H_DHH12 OXT HXT SING N N 24 # 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 ARG_LEO2H_DHH12 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 [H]/N=C(\N)/NCCC[C@@H](C(=O)O)[NH-] ARG_LEO2H_DHH12 SMILES OpenEye/OEToolkits 1.4.2 [H]N=C(N)NCCCC(C(=O)O)[NH-] # _pdbx_chem_comp_identifier.comp_id ARG_LEO2H_DHH12 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(1S)-4-carbamimidamido-1-carboxy-butyl]azanide # data_ARG_LEO2H_DHH22 # _chem_comp.id ARG_LEO2H_DHH22 _chem_comp.name "L-ARGININE-C-TERMINAL PROTONATED FRAGMENT/WITH SIDE CHAIN DEPROTONATED NH2" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H13 N4 O2" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _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 173.193 _chem_comp.one_letter_code R _chem_comp.three_letter_code ARG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # 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 ARG_LEO2H_DHH22 N N N -1 1 N N N 69.812 14.685 89.810 ? ? ? 1 ARG_LEO2H_DHH22 CA CA C 0 1 N N S 70.052 14.573 91.280 ? ? ? 2 ARG_LEO2H_DHH22 C C C 0 1 N N N 71.542 14.389 91.604 ? ? ? 3 ARG_LEO2H_DHH22 O O O 0 1 N N N 72.354 14.342 90.659 ? ? ? 4 ARG_LEO2H_DHH22 CB CB C 0 1 N N N 69.227 13.419 91.854 ? ? ? 5 ARG_LEO2H_DHH22 CG CG C 0 1 N N N 67.722 13.607 91.686 ? ? ? 6 ARG_LEO2H_DHH22 CD CD C 0 1 N N N 66.952 12.344 92.045 ? ? ? 7 ARG_LEO2H_DHH22 NE NE N 0 1 N N N 67.307 11.224 91.178 ? ? ? 8 ARG_LEO2H_DHH22 CZ CZ C 0 1 N N N 66.932 9.966 91.380 ? ? ? 9 ARG_LEO2H_DHH22 NH1 NH1 N 0 1 N N N 66.176 9.651 92.421 ? ? ? 10 ARG_LEO2H_DHH22 NH2 NH2 N 0 1 N N N 67.344 9.015 90.554 ? ? ? 11 ARG_LEO2H_DHH22 OXT OXT O 0 1 N Y N 71.901 14.320 92.798 ? ? ? 12 ARG_LEO2H_DHH22 H H H 0 1 N N N 68.822 14.807 89.594 ? ? ? 13 ARG_LEO2H_DHH22 HA HA H 0 1 N N N 69.728 15.528 91.756 ? ? ? 14 ARG_LEO2H_DHH22 HB2 1HB H 0 1 N N N 69.554 12.445 91.420 ? ? ? 15 ARG_LEO2H_DHH22 HB3 2HB H 0 1 N N N 69.486 13.241 92.923 ? ? ? 16 ARG_LEO2H_DHH22 HG2 1HG H 0 1 N N N 67.355 14.485 92.266 ? ? ? 17 ARG_LEO2H_DHH22 HG3 2HG H 0 1 N N N 67.468 13.958 90.658 ? ? ? 18 ARG_LEO2H_DHH22 HD2 1HD H 0 1 N N N 67.083 12.081 93.120 ? ? ? 19 ARG_LEO2H_DHH22 HD3 2HD H 0 1 N N N 65.851 12.525 92.042 ? ? ? 20 ARG_LEO2H_DHH22 HE HE H 0 1 N N N 68.324 11.220 91.100 ? ? ? 21 ARG_LEO2H_DHH22 HH11 1HH1 H 0 0 N N N 65.888 8.684 92.576 ? ? ? 22 ARG_LEO2H_DHH22 HH12 2HH1 H 0 0 N N N 65.339 10.234 92.397 ? ? ? 23 ARG_LEO2H_DHH22 HH21 1HH2 H 0 0 N N N 67.926 9.257 89.752 ? ? ? 24 ARG_LEO2H_DHH22 HXT HXT H 0 1 N Y N 72.822 14.206 92.998 ? ? ? 25 # 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 ARG_LEO2H_DHH22 N CA SING N N 1 ARG_LEO2H_DHH22 N H SING N N 2 ARG_LEO2H_DHH22 CA C SING N N 3 ARG_LEO2H_DHH22 CA CB SING N N 4 ARG_LEO2H_DHH22 CA HA SING N N 5 ARG_LEO2H_DHH22 C O DOUB N N 6 ARG_LEO2H_DHH22 C OXT SING N N 7 ARG_LEO2H_DHH22 CB CG SING N N 8 ARG_LEO2H_DHH22 CB HB2 SING N N 9 ARG_LEO2H_DHH22 CB HB3 SING N N 10 ARG_LEO2H_DHH22 CG CD SING N N 11 ARG_LEO2H_DHH22 CG HG2 SING N N 12 ARG_LEO2H_DHH22 CG HG3 SING N N 13 ARG_LEO2H_DHH22 CD NE SING N N 14 ARG_LEO2H_DHH22 CD HD2 SING N N 15 ARG_LEO2H_DHH22 CD HD3 SING N N 16 ARG_LEO2H_DHH22 NE CZ SING N N 17 ARG_LEO2H_DHH22 NE HE SING N N 18 ARG_LEO2H_DHH22 CZ NH1 SING N N 19 ARG_LEO2H_DHH22 CZ NH2 DOUB N Z 20 ARG_LEO2H_DHH22 NH1 HH11 SING N N 21 ARG_LEO2H_DHH22 NH1 HH12 SING N N 22 ARG_LEO2H_DHH22 NH2 HH21 SING N N 23 ARG_LEO2H_DHH22 OXT HXT SING N N 24 # 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 ARG_LEO2H_DHH22 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 [H]/N=C(/N)\NCCC[C@@H](C(=O)O)[NH-] ARG_LEO2H_DHH22 SMILES OpenEye/OEToolkits 1.4.2 [H]N=C(N)NCCCC(C(=O)O)[NH-] # _pdbx_chem_comp_identifier.comp_id ARG_LEO2H_DHH22 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(1S)-4-carbamimidamido-1-carboxy-butyl]azanide # data_ARG_LEO2H_RNH1 # _chem_comp.id ARG_LEO2H_RNH1 _chem_comp.name "L-ARGININE-C-TERMINAL PROTONATED FRAGMENT/SIDE CHAIN RESONANCE ALTERNATE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H14 N4 O2" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _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 174.201 _chem_comp.one_letter_code R _chem_comp.three_letter_code ARG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # 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 ARG_LEO2H_RNH1 N N N -1 1 N N N 69.812 14.685 89.810 ? ? ? 1 ARG_LEO2H_RNH1 CA CA C 0 1 N N S 70.052 14.573 91.280 ? ? ? 2 ARG_LEO2H_RNH1 C C C 0 1 N N N 71.542 14.389 91.604 ? ? ? 3 ARG_LEO2H_RNH1 O O O 0 1 N N N 72.354 14.342 90.659 ? ? ? 4 ARG_LEO2H_RNH1 CB CB C 0 1 N N N 69.227 13.419 91.854 ? ? ? 5 ARG_LEO2H_RNH1 CG CG C 0 1 N N N 67.722 13.607 91.686 ? ? ? 6 ARG_LEO2H_RNH1 CD CD C 0 1 N N N 66.952 12.344 92.045 ? ? ? 7 ARG_LEO2H_RNH1 NE NE N 0 1 N N N 67.307 11.224 91.178 ? ? ? 8 ARG_LEO2H_RNH1 CZ CZ C 0 1 N N N 66.932 9.966 91.380 ? ? ? 9 ARG_LEO2H_RNH1 NH1 NH1 N 1 1 N N N 66.176 9.651 92.421 ? ? ? 10 ARG_LEO2H_RNH1 NH2 NH2 N 0 1 N N N 67.344 9.015 90.554 ? ? ? 11 ARG_LEO2H_RNH1 OXT OXT O 0 1 N Y N 71.901 14.320 92.798 ? ? ? 12 ARG_LEO2H_RNH1 H H H 0 1 N N N 68.822 14.807 89.594 ? ? ? 13 ARG_LEO2H_RNH1 HA HA H 0 1 N N N 69.728 15.528 91.756 ? ? ? 14 ARG_LEO2H_RNH1 HB2 1HB H 0 1 N N N 69.554 12.445 91.420 ? ? ? 15 ARG_LEO2H_RNH1 HB3 2HB H 0 1 N N N 69.486 13.241 92.923 ? ? ? 16 ARG_LEO2H_RNH1 HG2 1HG H 0 1 N N N 67.355 14.485 92.266 ? ? ? 17 ARG_LEO2H_RNH1 HG3 2HG H 0 1 N N N 67.468 13.958 90.658 ? ? ? 18 ARG_LEO2H_RNH1 HD2 1HD H 0 1 N N N 67.083 12.081 93.120 ? ? ? 19 ARG_LEO2H_RNH1 HD3 2HD H 0 1 N N N 65.851 12.525 92.042 ? ? ? 20 ARG_LEO2H_RNH1 HE HE H 0 1 N N N 68.324 11.220 91.100 ? ? ? 21 ARG_LEO2H_RNH1 HH11 1HH1 H 0 0 N N N 65.888 8.684 92.576 ? ? ? 22 ARG_LEO2H_RNH1 HH12 2HH1 H 0 0 N N N 65.339 10.234 92.397 ? ? ? 23 ARG_LEO2H_RNH1 HH21 1HH2 H 0 0 N N N 67.926 9.257 89.752 ? ? ? 24 ARG_LEO2H_RNH1 HH22 2HH2 H 0 0 N N N 67.056 8.048 90.709 ? ? ? 25 ARG_LEO2H_RNH1 HXT HXT H 0 1 N Y N 72.822 14.206 92.998 ? ? ? 26 # 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 ARG_LEO2H_RNH1 N CA SING N N 1 ARG_LEO2H_RNH1 N H SING N N 2 ARG_LEO2H_RNH1 CA C SING N N 3 ARG_LEO2H_RNH1 CA CB SING N N 4 ARG_LEO2H_RNH1 CA HA SING N N 5 ARG_LEO2H_RNH1 C O DOUB N N 6 ARG_LEO2H_RNH1 C OXT SING N N 7 ARG_LEO2H_RNH1 CB CG SING N N 8 ARG_LEO2H_RNH1 CB HB2 SING N N 9 ARG_LEO2H_RNH1 CB HB3 SING N N 10 ARG_LEO2H_RNH1 CG CD SING N N 11 ARG_LEO2H_RNH1 CG HG2 SING N N 12 ARG_LEO2H_RNH1 CG HG3 SING N N 13 ARG_LEO2H_RNH1 CD NE SING N N 14 ARG_LEO2H_RNH1 CD HD2 SING N N 15 ARG_LEO2H_RNH1 CD HD3 SING N N 16 ARG_LEO2H_RNH1 NE CZ SING N N 17 ARG_LEO2H_RNH1 NE HE SING N N 18 ARG_LEO2H_RNH1 CZ NH1 DOUB N N 19 ARG_LEO2H_RNH1 CZ NH2 SING N N 20 ARG_LEO2H_RNH1 NH1 HH11 SING N N 21 ARG_LEO2H_RNH1 NH1 HH12 SING N N 22 ARG_LEO2H_RNH1 NH2 HH21 SING N N 23 ARG_LEO2H_RNH1 NH2 HH22 SING N N 24 ARG_LEO2H_RNH1 OXT HXT SING N N 25 # 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 ARG_LEO2H_RNH1 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(C[C@@H](C(=O)O)[NH-])CNC(=[NH2+])N ARG_LEO2H_RNH1 SMILES OpenEye/OEToolkits 1.4.2 C(CC(C(=O)O)[NH-])CNC(=[NH2+])N # _pdbx_chem_comp_identifier.comp_id ARG_LEO2H_RNH1 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(1S)-4-[(amino-azaniumylidene-methyl)amino]-1-carboxy-butyl]azanide # data_ARG_LEO2_RNH1 # _chem_comp.id ARG_LEO2_RNH1 _chem_comp.name "L-ARGININE-C-TERMINAL DEPROTONATED FRAGMENT/SIDE CHAIN RESONANCE ALTERNATE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H13 N4 O2" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _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 173.193 _chem_comp.one_letter_code R _chem_comp.three_letter_code ARG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # 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 ARG_LEO2_RNH1 N N N -1 1 N N N 69.812 14.685 89.810 ? ? ? 1 ARG_LEO2_RNH1 CA CA C 0 1 N N S 70.052 14.573 91.280 ? ? ? 2 ARG_LEO2_RNH1 C C C 0 1 N N N 71.542 14.389 91.604 ? ? ? 3 ARG_LEO2_RNH1 O O O 0 1 N N N 72.354 14.342 90.659 ? ? ? 4 ARG_LEO2_RNH1 CB CB C 0 1 N N N 69.227 13.419 91.854 ? ? ? 5 ARG_LEO2_RNH1 CG CG C 0 1 N N N 67.722 13.607 91.686 ? ? ? 6 ARG_LEO2_RNH1 CD CD C 0 1 N N N 66.952 12.344 92.045 ? ? ? 7 ARG_LEO2_RNH1 NE NE N 0 1 N N N 67.307 11.224 91.178 ? ? ? 8 ARG_LEO2_RNH1 CZ CZ C 0 1 N N N 66.932 9.966 91.380 ? ? ? 9 ARG_LEO2_RNH1 NH1 NH1 N 1 1 N N N 66.176 9.651 92.421 ? ? ? 10 ARG_LEO2_RNH1 NH2 NH2 N 0 1 N N N 67.344 9.015 90.554 ? ? ? 11 ARG_LEO2_RNH1 OXT OXT O -1 1 N Y N 71.901 14.320 92.798 ? ? ? 12 ARG_LEO2_RNH1 H H H 0 1 N N N 68.822 14.807 89.594 ? ? ? 13 ARG_LEO2_RNH1 HA HA H 0 1 N N N 69.728 15.528 91.756 ? ? ? 14 ARG_LEO2_RNH1 HB2 1HB H 0 1 N N N 69.554 12.445 91.420 ? ? ? 15 ARG_LEO2_RNH1 HB3 2HB H 0 1 N N N 69.486 13.241 92.923 ? ? ? 16 ARG_LEO2_RNH1 HG2 1HG H 0 1 N N N 67.355 14.485 92.266 ? ? ? 17 ARG_LEO2_RNH1 HG3 2HG H 0 1 N N N 67.468 13.958 90.658 ? ? ? 18 ARG_LEO2_RNH1 HD2 1HD H 0 1 N N N 67.083 12.081 93.120 ? ? ? 19 ARG_LEO2_RNH1 HD3 2HD H 0 1 N N N 65.851 12.525 92.042 ? ? ? 20 ARG_LEO2_RNH1 HE HE H 0 1 N N N 68.324 11.220 91.100 ? ? ? 21 ARG_LEO2_RNH1 HH11 1HH1 H 0 0 N N N 65.888 8.684 92.576 ? ? ? 22 ARG_LEO2_RNH1 HH12 2HH1 H 0 0 N N N 65.339 10.234 92.397 ? ? ? 23 ARG_LEO2_RNH1 HH21 1HH2 H 0 0 N N N 67.926 9.257 89.752 ? ? ? 24 ARG_LEO2_RNH1 HH22 2HH2 H 0 0 N N N 67.056 8.048 90.709 ? ? ? 25 # 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 ARG_LEO2_RNH1 N CA SING N N 1 ARG_LEO2_RNH1 N H SING N N 2 ARG_LEO2_RNH1 CA C SING N N 3 ARG_LEO2_RNH1 CA CB SING N N 4 ARG_LEO2_RNH1 CA HA SING N N 5 ARG_LEO2_RNH1 C O DOUB N N 6 ARG_LEO2_RNH1 C OXT SING N N 7 ARG_LEO2_RNH1 CB CG SING N N 8 ARG_LEO2_RNH1 CB HB2 SING N N 9 ARG_LEO2_RNH1 CB HB3 SING N N 10 ARG_LEO2_RNH1 CG CD SING N N 11 ARG_LEO2_RNH1 CG HG2 SING N N 12 ARG_LEO2_RNH1 CG HG3 SING N N 13 ARG_LEO2_RNH1 CD NE SING N N 14 ARG_LEO2_RNH1 CD HD2 SING N N 15 ARG_LEO2_RNH1 CD HD3 SING N N 16 ARG_LEO2_RNH1 NE CZ SING N N 17 ARG_LEO2_RNH1 NE HE SING N N 18 ARG_LEO2_RNH1 CZ NH1 DOUB N N 19 ARG_LEO2_RNH1 CZ NH2 SING N N 20 ARG_LEO2_RNH1 NH1 HH11 SING N N 21 ARG_LEO2_RNH1 NH1 HH12 SING N N 22 ARG_LEO2_RNH1 NH2 HH21 SING N N 23 ARG_LEO2_RNH1 NH2 HH22 SING N N 24 # 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 ARG_LEO2_RNH1 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(C[C@@H](C(=O)[O-])[NH-])CNC(=[NH2+])N ARG_LEO2_RNH1 SMILES OpenEye/OEToolkits 1.4.2 C(CC(C(=O)[O-])[NH-])CNC(=[NH2+])N # _pdbx_chem_comp_identifier.comp_id ARG_LEO2_RNH1 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-5-[(amino-azaniumylidene-methyl)amino]-2-azanidyl-pentanoate # data_ARG_LFOH # _chem_comp.id ARG_LFOH _chem_comp.name "L-ARGININE FREE NEUTRAL" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H15 N4 O2" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _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 175.209 _chem_comp.one_letter_code R _chem_comp.three_letter_code ARG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # 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 ARG_LFOH N N N 0 1 N N N 69.812 14.685 89.810 ? ? ? 1 ARG_LFOH CA CA C 0 1 N N S 70.052 14.573 91.280 ? ? ? 2 ARG_LFOH C C C 0 1 N N N 71.542 14.389 91.604 ? ? ? 3 ARG_LFOH O O O 0 1 N N N 72.354 14.342 90.659 ? ? ? 4 ARG_LFOH CB CB C 0 1 N N N 69.227 13.419 91.854 ? ? ? 5 ARG_LFOH CG CG C 0 1 N N N 67.722 13.607 91.686 ? ? ? 6 ARG_LFOH CD CD C 0 1 N N N 66.952 12.344 92.045 ? ? ? 7 ARG_LFOH NE NE N 0 1 N N N 67.307 11.224 91.178 ? ? ? 8 ARG_LFOH CZ CZ C 0 1 N N N 66.932 9.966 91.380 ? ? ? 9 ARG_LFOH NH1 NH1 N 0 1 N N N 66.176 9.651 92.421 ? ? ? 10 ARG_LFOH NH2 NH2 N 1 1 N N N 67.344 9.015 90.554 ? ? ? 11 ARG_LFOH OXT OXT O 0 1 N Y N 71.901 14.320 92.798 ? ? ? 12 ARG_LFOH HA HA H 0 1 N N N 69.728 15.528 91.756 ? ? ? 13 ARG_LFOH HB2 1HB H 0 1 N N N 69.554 12.445 91.420 ? ? ? 14 ARG_LFOH HB3 2HB H 0 1 N N N 69.486 13.241 92.923 ? ? ? 15 ARG_LFOH HG2 1HG H 0 1 N N N 67.355 14.485 92.266 ? ? ? 16 ARG_LFOH HG3 2HG H 0 1 N N N 67.468 13.958 90.658 ? ? ? 17 ARG_LFOH HD2 1HD H 0 1 N N N 67.083 12.081 93.120 ? ? ? 18 ARG_LFOH HD3 2HD H 0 1 N N N 65.851 12.525 92.042 ? ? ? 19 ARG_LFOH HE HE H 0 1 N N N 68.324 11.220 91.100 ? ? ? 20 ARG_LFOH HH11 1HH1 H 0 0 N N N 65.888 8.684 92.576 ? ? ? 21 ARG_LFOH HH12 2HH1 H 0 0 N N N 65.339 10.234 92.397 ? ? ? 22 ARG_LFOH HH21 1HH2 H 0 0 N N N 67.926 9.257 89.752 ? ? ? 23 ARG_LFOH HH22 2HH2 H 0 0 N N N 67.056 8.048 90.709 ? ? ? 24 ARG_LFOH HXT HXT H 0 1 N Y N 72.822 14.206 92.998 ? ? ? 25 ARG_LFOH H1 H1 H 0 1 N N N 68.828 14.710 89.633 ? ? ? 26 ARG_LFOH H2 H2 H 0 1 N N N 70.234 15.524 89.467 ? ? ? 27 # 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 ARG_LFOH N CA SING N N 1 ARG_LFOH CA C SING N N 2 ARG_LFOH CA CB SING N N 3 ARG_LFOH CA HA SING N N 4 ARG_LFOH C O DOUB N N 5 ARG_LFOH C OXT SING N N 6 ARG_LFOH CB CG SING N N 7 ARG_LFOH CB HB2 SING N N 8 ARG_LFOH CB HB3 SING N N 9 ARG_LFOH CG CD SING N N 10 ARG_LFOH CG HG2 SING N N 11 ARG_LFOH CG HG3 SING N N 12 ARG_LFOH CD NE SING N N 13 ARG_LFOH CD HD2 SING N N 14 ARG_LFOH CD HD3 SING N N 15 ARG_LFOH NE CZ SING N N 16 ARG_LFOH NE HE SING N N 17 ARG_LFOH CZ NH1 SING N N 18 ARG_LFOH CZ NH2 DOUB N N 19 ARG_LFOH NH1 HH11 SING N N 20 ARG_LFOH NH1 HH12 SING N N 21 ARG_LFOH NH2 HH21 SING N N 22 ARG_LFOH NH2 HH22 SING N N 23 ARG_LFOH OXT HXT SING N N 24 ARG_LFOH H1 N SING N N 25 ARG_LFOH H2 N SING N N 26 # 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 ARG_LFOH SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N ARG_LFOH SMILES OpenEye/OEToolkits 1.4.2 C(CC(C(=O)O)N)CNC(=[NH2+])N # _pdbx_chem_comp_identifier.comp_id ARG_LFOH _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [amino-[[(4S)-4-amino-4-carboxy-butyl]amino]methylidene]azanium # data_ARG_LFOH_DHH12 # _chem_comp.id ARG_LFOH_DHH12 _chem_comp.name "L-ARGININE-FREE NEUTRAL/WITH SIDE CHAIN DEPROTONATED NH1" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H14 N4 O2" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _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 174.201 _chem_comp.one_letter_code R _chem_comp.three_letter_code ARG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # 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 ARG_LFOH_DHH12 N N N 0 1 N N N 69.812 14.685 89.810 ? ? ? 1 ARG_LFOH_DHH12 CA CA C 0 1 N N S 70.052 14.573 91.280 ? ? ? 2 ARG_LFOH_DHH12 C C C 0 1 N N N 71.542 14.389 91.604 ? ? ? 3 ARG_LFOH_DHH12 O O O 0 1 N N N 72.354 14.342 90.659 ? ? ? 4 ARG_LFOH_DHH12 CB CB C 0 1 N N N 69.227 13.419 91.854 ? ? ? 5 ARG_LFOH_DHH12 CG CG C 0 1 N N N 67.722 13.607 91.686 ? ? ? 6 ARG_LFOH_DHH12 CD CD C 0 1 N N N 66.952 12.344 92.045 ? ? ? 7 ARG_LFOH_DHH12 NE NE N 0 1 N N N 67.307 11.224 91.178 ? ? ? 8 ARG_LFOH_DHH12 CZ CZ C 0 1 N N N 66.932 9.966 91.380 ? ? ? 9 ARG_LFOH_DHH12 NH1 NH1 N 0 1 N N N 66.176 9.651 92.421 ? ? ? 10 ARG_LFOH_DHH12 NH2 NH2 N 0 1 N N N 67.344 9.015 90.554 ? ? ? 11 ARG_LFOH_DHH12 OXT OXT O 0 1 N Y N 71.901 14.320 92.798 ? ? ? 12 ARG_LFOH_DHH12 HA HA H 0 1 N N N 69.728 15.528 91.756 ? ? ? 13 ARG_LFOH_DHH12 HB2 1HB H 0 1 N N N 69.554 12.445 91.420 ? ? ? 14 ARG_LFOH_DHH12 HB3 2HB H 0 1 N N N 69.486 13.241 92.923 ? ? ? 15 ARG_LFOH_DHH12 HG2 1HG H 0 1 N N N 67.355 14.485 92.266 ? ? ? 16 ARG_LFOH_DHH12 HG3 2HG H 0 1 N N N 67.468 13.958 90.658 ? ? ? 17 ARG_LFOH_DHH12 HD2 1HD H 0 1 N N N 67.083 12.081 93.120 ? ? ? 18 ARG_LFOH_DHH12 HD3 2HD H 0 1 N N N 65.851 12.525 92.042 ? ? ? 19 ARG_LFOH_DHH12 HE HE H 0 1 N N N 68.324 11.220 91.100 ? ? ? 20 ARG_LFOH_DHH12 HH11 1HH1 H 0 0 N N N 65.888 8.684 92.576 ? ? ? 21 ARG_LFOH_DHH12 HH21 1HH2 H 0 0 N N N 67.926 9.257 89.752 ? ? ? 22 ARG_LFOH_DHH12 HH22 2HH2 H 0 0 N N N 67.056 8.048 90.709 ? ? ? 23 ARG_LFOH_DHH12 HXT HXT H 0 1 N Y N 72.822 14.206 92.998 ? ? ? 24 ARG_LFOH_DHH12 H1 H1 H 0 1 N N N 68.828 14.710 89.633 ? ? ? 25 ARG_LFOH_DHH12 H2 H2 H 0 1 N N N 70.234 15.524 89.467 ? ? ? 26 # 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 ARG_LFOH_DHH12 N CA SING N N 1 ARG_LFOH_DHH12 CA C SING N N 2 ARG_LFOH_DHH12 CA CB SING N N 3 ARG_LFOH_DHH12 CA HA SING N N 4 ARG_LFOH_DHH12 C O DOUB N N 5 ARG_LFOH_DHH12 C OXT SING N N 6 ARG_LFOH_DHH12 CB CG SING N N 7 ARG_LFOH_DHH12 CB HB2 SING N N 8 ARG_LFOH_DHH12 CB HB3 SING N N 9 ARG_LFOH_DHH12 CG CD SING N N 10 ARG_LFOH_DHH12 CG HG2 SING N N 11 ARG_LFOH_DHH12 CG HG3 SING N N 12 ARG_LFOH_DHH12 CD NE SING N N 13 ARG_LFOH_DHH12 CD HD2 SING N N 14 ARG_LFOH_DHH12 CD HD3 SING N N 15 ARG_LFOH_DHH12 NE CZ SING N N 16 ARG_LFOH_DHH12 NE HE SING N N 17 ARG_LFOH_DHH12 CZ NH1 DOUB N E 18 ARG_LFOH_DHH12 CZ NH2 SING N N 19 ARG_LFOH_DHH12 NH1 HH11 SING N N 20 ARG_LFOH_DHH12 NH2 HH21 SING N N 21 ARG_LFOH_DHH12 NH2 HH22 SING N N 22 ARG_LFOH_DHH12 OXT HXT SING N N 23 ARG_LFOH_DHH12 H1 N SING N N 24 ARG_LFOH_DHH12 H2 N SING N N 25 # 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 ARG_LFOH_DHH12 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 [H]/N=C(\N)/NCCC[C@@H](C(=O)O)N ARG_LFOH_DHH12 SMILES OpenEye/OEToolkits 1.4.2 [H]N=C(N)NCCCC(C(=O)O)N # _pdbx_chem_comp_identifier.comp_id ARG_LFOH_DHH12 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier "(2S)-2-amino-5-carbamimidamido-pentanoic acid" # data_ARG_LFOH_DHH22 # _chem_comp.id ARG_LFOH_DHH22 _chem_comp.name "L-ARGININE-FREE NEUTRAL/WITH SIDE CHAIN DEPROTONATED NH2" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H14 N4 O2" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _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 174.201 _chem_comp.one_letter_code R _chem_comp.three_letter_code ARG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # 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 ARG_LFOH_DHH22 N N N 0 1 N N N 69.812 14.685 89.810 ? ? ? 1 ARG_LFOH_DHH22 CA CA C 0 1 N N S 70.052 14.573 91.280 ? ? ? 2 ARG_LFOH_DHH22 C C C 0 1 N N N 71.542 14.389 91.604 ? ? ? 3 ARG_LFOH_DHH22 O O O 0 1 N N N 72.354 14.342 90.659 ? ? ? 4 ARG_LFOH_DHH22 CB CB C 0 1 N N N 69.227 13.419 91.854 ? ? ? 5 ARG_LFOH_DHH22 CG CG C 0 1 N N N 67.722 13.607 91.686 ? ? ? 6 ARG_LFOH_DHH22 CD CD C 0 1 N N N 66.952 12.344 92.045 ? ? ? 7 ARG_LFOH_DHH22 NE NE N 0 1 N N N 67.307 11.224 91.178 ? ? ? 8 ARG_LFOH_DHH22 CZ CZ C 0 1 N N N 66.932 9.966 91.380 ? ? ? 9 ARG_LFOH_DHH22 NH1 NH1 N 0 1 N N N 66.176 9.651 92.421 ? ? ? 10 ARG_LFOH_DHH22 NH2 NH2 N 0 1 N N N 67.344 9.015 90.554 ? ? ? 11 ARG_LFOH_DHH22 OXT OXT O 0 1 N Y N 71.901 14.320 92.798 ? ? ? 12 ARG_LFOH_DHH22 HA HA H 0 1 N N N 69.728 15.528 91.756 ? ? ? 13 ARG_LFOH_DHH22 HB2 1HB H 0 1 N N N 69.554 12.445 91.420 ? ? ? 14 ARG_LFOH_DHH22 HB3 2HB H 0 1 N N N 69.486 13.241 92.923 ? ? ? 15 ARG_LFOH_DHH22 HG2 1HG H 0 1 N N N 67.355 14.485 92.266 ? ? ? 16 ARG_LFOH_DHH22 HG3 2HG H 0 1 N N N 67.468 13.958 90.658 ? ? ? 17 ARG_LFOH_DHH22 HD2 1HD H 0 1 N N N 67.083 12.081 93.120 ? ? ? 18 ARG_LFOH_DHH22 HD3 2HD H 0 1 N N N 65.851 12.525 92.042 ? ? ? 19 ARG_LFOH_DHH22 HE HE H 0 1 N N N 68.324 11.220 91.100 ? ? ? 20 ARG_LFOH_DHH22 HH11 1HH1 H 0 0 N N N 65.888 8.684 92.576 ? ? ? 21 ARG_LFOH_DHH22 HH12 2HH1 H 0 0 N N N 65.339 10.234 92.397 ? ? ? 22 ARG_LFOH_DHH22 HH21 1HH2 H 0 0 N N N 67.926 9.257 89.752 ? ? ? 23 ARG_LFOH_DHH22 HXT HXT H 0 1 N Y N 72.822 14.206 92.998 ? ? ? 24 ARG_LFOH_DHH22 H1 H1 H 0 1 N N N 68.828 14.710 89.633 ? ? ? 25 ARG_LFOH_DHH22 H2 H2 H 0 1 N N N 70.234 15.524 89.467 ? ? ? 26 # 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 ARG_LFOH_DHH22 N CA SING N N 1 ARG_LFOH_DHH22 CA C SING N N 2 ARG_LFOH_DHH22 CA CB SING N N 3 ARG_LFOH_DHH22 CA HA SING N N 4 ARG_LFOH_DHH22 C O DOUB N N 5 ARG_LFOH_DHH22 C OXT SING N N 6 ARG_LFOH_DHH22 CB CG SING N N 7 ARG_LFOH_DHH22 CB HB2 SING N N 8 ARG_LFOH_DHH22 CB HB3 SING N N 9 ARG_LFOH_DHH22 CG CD SING N N 10 ARG_LFOH_DHH22 CG HG2 SING N N 11 ARG_LFOH_DHH22 CG HG3 SING N N 12 ARG_LFOH_DHH22 CD NE SING N N 13 ARG_LFOH_DHH22 CD HD2 SING N N 14 ARG_LFOH_DHH22 CD HD3 SING N N 15 ARG_LFOH_DHH22 NE CZ SING N N 16 ARG_LFOH_DHH22 NE HE SING N N 17 ARG_LFOH_DHH22 CZ NH1 SING N N 18 ARG_LFOH_DHH22 CZ NH2 DOUB N Z 19 ARG_LFOH_DHH22 NH1 HH11 SING N N 20 ARG_LFOH_DHH22 NH1 HH12 SING N N 21 ARG_LFOH_DHH22 NH2 HH21 SING N N 22 ARG_LFOH_DHH22 OXT HXT SING N N 23 ARG_LFOH_DHH22 H1 N SING N N 24 ARG_LFOH_DHH22 H2 N SING N N 25 # 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 ARG_LFOH_DHH22 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 [H]/N=C(/N)\NCCC[C@@H](C(=O)O)N ARG_LFOH_DHH22 SMILES OpenEye/OEToolkits 1.4.2 [H]N=C(N)NCCCC(C(=O)O)N # _pdbx_chem_comp_identifier.comp_id ARG_LFOH_DHH22 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier "(2S)-2-amino-5-carbamimidamido-pentanoic acid" # data_ARG_LFOH_RNH1 # _chem_comp.id ARG_LFOH_RNH1 _chem_comp.name "L-ARGININE-FREE NEUTRAL/SIDE CHAIN RESONANCE ALTERNATE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H15 N4 O2" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _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 175.209 _chem_comp.one_letter_code R _chem_comp.three_letter_code ARG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # 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 ARG_LFOH_RNH1 N N N 0 1 N N N 69.812 14.685 89.810 ? ? ? 1 ARG_LFOH_RNH1 CA CA C 0 1 N N S 70.052 14.573 91.280 ? ? ? 2 ARG_LFOH_RNH1 C C C 0 1 N N N 71.542 14.389 91.604 ? ? ? 3 ARG_LFOH_RNH1 O O O 0 1 N N N 72.354 14.342 90.659 ? ? ? 4 ARG_LFOH_RNH1 CB CB C 0 1 N N N 69.227 13.419 91.854 ? ? ? 5 ARG_LFOH_RNH1 CG CG C 0 1 N N N 67.722 13.607 91.686 ? ? ? 6 ARG_LFOH_RNH1 CD CD C 0 1 N N N 66.952 12.344 92.045 ? ? ? 7 ARG_LFOH_RNH1 NE NE N 0 1 N N N 67.307 11.224 91.178 ? ? ? 8 ARG_LFOH_RNH1 CZ CZ C 0 1 N N N 66.932 9.966 91.380 ? ? ? 9 ARG_LFOH_RNH1 NH1 NH1 N 1 1 N N N 66.176 9.651 92.421 ? ? ? 10 ARG_LFOH_RNH1 NH2 NH2 N 0 1 N N N 67.344 9.015 90.554 ? ? ? 11 ARG_LFOH_RNH1 OXT OXT O 0 1 N Y N 71.901 14.320 92.798 ? ? ? 12 ARG_LFOH_RNH1 HA HA H 0 1 N N N 69.728 15.528 91.756 ? ? ? 13 ARG_LFOH_RNH1 HB2 1HB H 0 1 N N N 69.554 12.445 91.420 ? ? ? 14 ARG_LFOH_RNH1 HB3 2HB H 0 1 N N N 69.486 13.241 92.923 ? ? ? 15 ARG_LFOH_RNH1 HG2 1HG H 0 1 N N N 67.355 14.485 92.266 ? ? ? 16 ARG_LFOH_RNH1 HG3 2HG H 0 1 N N N 67.468 13.958 90.658 ? ? ? 17 ARG_LFOH_RNH1 HD2 1HD H 0 1 N N N 67.083 12.081 93.120 ? ? ? 18 ARG_LFOH_RNH1 HD3 2HD H 0 1 N N N 65.851 12.525 92.042 ? ? ? 19 ARG_LFOH_RNH1 HE HE H 0 1 N N N 68.324 11.220 91.100 ? ? ? 20 ARG_LFOH_RNH1 HH11 1HH1 H 0 0 N N N 65.888 8.684 92.576 ? ? ? 21 ARG_LFOH_RNH1 HH12 2HH1 H 0 0 N N N 65.339 10.234 92.397 ? ? ? 22 ARG_LFOH_RNH1 HH21 1HH2 H 0 0 N N N 67.926 9.257 89.752 ? ? ? 23 ARG_LFOH_RNH1 HH22 2HH2 H 0 0 N N N 67.056 8.048 90.709 ? ? ? 24 ARG_LFOH_RNH1 HXT HXT H 0 1 N Y N 72.822 14.206 92.998 ? ? ? 25 ARG_LFOH_RNH1 H1 H1 H 0 1 N N N 68.828 14.710 89.633 ? ? ? 26 ARG_LFOH_RNH1 H2 H2 H 0 1 N N N 70.234 15.524 89.467 ? ? ? 27 # 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 ARG_LFOH_RNH1 N CA SING N N 1 ARG_LFOH_RNH1 CA C SING N N 2 ARG_LFOH_RNH1 CA CB SING N N 3 ARG_LFOH_RNH1 CA HA SING N N 4 ARG_LFOH_RNH1 C O DOUB N N 5 ARG_LFOH_RNH1 C OXT SING N N 6 ARG_LFOH_RNH1 CB CG SING N N 7 ARG_LFOH_RNH1 CB HB2 SING N N 8 ARG_LFOH_RNH1 CB HB3 SING N N 9 ARG_LFOH_RNH1 CG CD SING N N 10 ARG_LFOH_RNH1 CG HG2 SING N N 11 ARG_LFOH_RNH1 CG HG3 SING N N 12 ARG_LFOH_RNH1 CD NE SING N N 13 ARG_LFOH_RNH1 CD HD2 SING N N 14 ARG_LFOH_RNH1 CD HD3 SING N N 15 ARG_LFOH_RNH1 NE CZ SING N N 16 ARG_LFOH_RNH1 NE HE SING N N 17 ARG_LFOH_RNH1 CZ NH1 DOUB N N 18 ARG_LFOH_RNH1 CZ NH2 SING N N 19 ARG_LFOH_RNH1 NH1 HH11 SING N N 20 ARG_LFOH_RNH1 NH1 HH12 SING N N 21 ARG_LFOH_RNH1 NH2 HH21 SING N N 22 ARG_LFOH_RNH1 NH2 HH22 SING N N 23 ARG_LFOH_RNH1 OXT HXT SING N N 24 ARG_LFOH_RNH1 H1 N SING N N 25 ARG_LFOH_RNH1 H2 N SING N N 26 # 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 ARG_LFOH_RNH1 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N ARG_LFOH_RNH1 SMILES OpenEye/OEToolkits 1.4.2 C(CC(C(=O)O)N)CNC(=[NH2+])N # _pdbx_chem_comp_identifier.comp_id ARG_LFOH_RNH1 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [amino-[[(4S)-4-amino-4-carboxy-butyl]amino]methylidene]azanium # data_ARG_LFZW # _chem_comp.id ARG_LFZW _chem_comp.name "L-ARGININE FREE ZWITTERION" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H15 N4 O2" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _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 175.209 _chem_comp.one_letter_code R _chem_comp.three_letter_code ARG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # 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 ARG_LFZW N N N 1 1 N N N 69.812 14.685 89.810 ? ? ? 1 ARG_LFZW CA CA C 0 1 N N S 70.052 14.573 91.280 ? ? ? 2 ARG_LFZW C C C 0 1 N N N 71.542 14.389 91.604 ? ? ? 3 ARG_LFZW O O O 0 1 N N N 72.354 14.342 90.659 ? ? ? 4 ARG_LFZW CB CB C 0 1 N N N 69.227 13.419 91.854 ? ? ? 5 ARG_LFZW CG CG C 0 1 N N N 67.722 13.607 91.686 ? ? ? 6 ARG_LFZW CD CD C 0 1 N N N 66.952 12.344 92.045 ? ? ? 7 ARG_LFZW NE NE N 0 1 N N N 67.307 11.224 91.178 ? ? ? 8 ARG_LFZW CZ CZ C 0 1 N N N 66.932 9.966 91.380 ? ? ? 9 ARG_LFZW NH1 NH1 N 0 1 N N N 66.176 9.651 92.421 ? ? ? 10 ARG_LFZW NH2 NH2 N 1 1 N N N 67.344 9.015 90.554 ? ? ? 11 ARG_LFZW OXT OXT O -1 1 N Y N 71.901 14.320 92.798 ? ? ? 12 ARG_LFZW HA HA H 0 1 N N N 69.728 15.528 91.756 ? ? ? 13 ARG_LFZW HB2 1HB H 0 1 N N N 69.554 12.445 91.420 ? ? ? 14 ARG_LFZW HB3 2HB H 0 1 N N N 69.486 13.241 92.923 ? ? ? 15 ARG_LFZW HG2 1HG H 0 1 N N N 67.355 14.485 92.266 ? ? ? 16 ARG_LFZW HG3 2HG H 0 1 N N N 67.468 13.958 90.658 ? ? ? 17 ARG_LFZW HD2 1HD H 0 1 N N N 67.083 12.081 93.120 ? ? ? 18 ARG_LFZW HD3 2HD H 0 1 N N N 65.851 12.525 92.042 ? ? ? 19 ARG_LFZW HE HE H 0 1 N N N 68.324 11.220 91.100 ? ? ? 20 ARG_LFZW HH11 1HH1 H 0 0 N N N 65.888 8.684 92.576 ? ? ? 21 ARG_LFZW HH12 2HH1 H 0 0 N N N 65.339 10.234 92.397 ? ? ? 22 ARG_LFZW HH21 1HH2 H 0 0 N N N 67.926 9.257 89.752 ? ? ? 23 ARG_LFZW HH22 2HH2 H 0 0 N N N 67.056 8.048 90.709 ? ? ? 24 ARG_LFZW H1 H1 H 0 1 N N N 68.828 14.710 89.633 ? ? ? 25 ARG_LFZW H2 H2 H 0 1 N N N 70.234 15.524 89.467 ? ? ? 26 ARG_LFZW H3 H3 H 0 1 N N N 70.214 13.896 89.346 ? ? ? 27 # 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 ARG_LFZW N CA SING N N 1 ARG_LFZW CA C SING N N 2 ARG_LFZW CA CB SING N N 3 ARG_LFZW CA HA SING N N 4 ARG_LFZW C O DOUB N N 5 ARG_LFZW C OXT SING N N 6 ARG_LFZW CB CG SING N N 7 ARG_LFZW CB HB2 SING N N 8 ARG_LFZW CB HB3 SING N N 9 ARG_LFZW CG CD SING N N 10 ARG_LFZW CG HG2 SING N N 11 ARG_LFZW CG HG3 SING N N 12 ARG_LFZW CD NE SING N N 13 ARG_LFZW CD HD2 SING N N 14 ARG_LFZW CD HD3 SING N N 15 ARG_LFZW NE CZ SING N N 16 ARG_LFZW NE HE SING N N 17 ARG_LFZW CZ NH1 SING N N 18 ARG_LFZW CZ NH2 DOUB N N 19 ARG_LFZW NH1 HH11 SING N N 20 ARG_LFZW NH1 HH12 SING N N 21 ARG_LFZW NH2 HH21 SING N N 22 ARG_LFZW NH2 HH22 SING N N 23 ARG_LFZW H1 N SING N N 24 ARG_LFZW H2 N SING N N 25 ARG_LFZW H3 N SING N N 26 # 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 ARG_LFZW SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(C[C@@H](C(=O)[O-])[NH3+])CNC(=[NH2+])N ARG_LFZW SMILES OpenEye/OEToolkits 1.4.2 C(CC(C(=O)[O-])[NH3+])CNC(=[NH2+])N # _pdbx_chem_comp_identifier.comp_id ARG_LFZW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-5-[(amino-azaniumylidene-methyl)amino]-2-azaniumyl-pentanoate # data_ARG_LFZW_DHH12 # _chem_comp.id ARG_LFZW_DHH12 _chem_comp.name "L-ARGININE-FREE ZWITTERION/WITH SIDE CHAIN DEPROTONATED NH1" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H14 N4 O2" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _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 174.201 _chem_comp.one_letter_code R _chem_comp.three_letter_code ARG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # 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 ARG_LFZW_DHH12 N N N 1 1 N N N 69.812 14.685 89.810 ? ? ? 1 ARG_LFZW_DHH12 CA CA C 0 1 N N S 70.052 14.573 91.280 ? ? ? 2 ARG_LFZW_DHH12 C C C 0 1 N N N 71.542 14.389 91.604 ? ? ? 3 ARG_LFZW_DHH12 O O O 0 1 N N N 72.354 14.342 90.659 ? ? ? 4 ARG_LFZW_DHH12 CB CB C 0 1 N N N 69.227 13.419 91.854 ? ? ? 5 ARG_LFZW_DHH12 CG CG C 0 1 N N N 67.722 13.607 91.686 ? ? ? 6 ARG_LFZW_DHH12 CD CD C 0 1 N N N 66.952 12.344 92.045 ? ? ? 7 ARG_LFZW_DHH12 NE NE N 0 1 N N N 67.307 11.224 91.178 ? ? ? 8 ARG_LFZW_DHH12 CZ CZ C 0 1 N N N 66.932 9.966 91.380 ? ? ? 9 ARG_LFZW_DHH12 NH1 NH1 N 0 1 N N N 66.176 9.651 92.421 ? ? ? 10 ARG_LFZW_DHH12 NH2 NH2 N 0 1 N N N 67.344 9.015 90.554 ? ? ? 11 ARG_LFZW_DHH12 OXT OXT O -1 1 N Y N 71.901 14.320 92.798 ? ? ? 12 ARG_LFZW_DHH12 HA HA H 0 1 N N N 69.728 15.528 91.756 ? ? ? 13 ARG_LFZW_DHH12 HB2 1HB H 0 1 N N N 69.554 12.445 91.420 ? ? ? 14 ARG_LFZW_DHH12 HB3 2HB H 0 1 N N N 69.486 13.241 92.923 ? ? ? 15 ARG_LFZW_DHH12 HG2 1HG H 0 1 N N N 67.355 14.485 92.266 ? ? ? 16 ARG_LFZW_DHH12 HG3 2HG H 0 1 N N N 67.468 13.958 90.658 ? ? ? 17 ARG_LFZW_DHH12 HD2 1HD H 0 1 N N N 67.083 12.081 93.120 ? ? ? 18 ARG_LFZW_DHH12 HD3 2HD H 0 1 N N N 65.851 12.525 92.042 ? ? ? 19 ARG_LFZW_DHH12 HE HE H 0 1 N N N 68.324 11.220 91.100 ? ? ? 20 ARG_LFZW_DHH12 HH11 1HH1 H 0 0 N N N 65.888 8.684 92.576 ? ? ? 21 ARG_LFZW_DHH12 HH21 1HH2 H 0 0 N N N 67.926 9.257 89.752 ? ? ? 22 ARG_LFZW_DHH12 HH22 2HH2 H 0 0 N N N 67.056 8.048 90.709 ? ? ? 23 ARG_LFZW_DHH12 H1 H1 H 0 1 N N N 68.828 14.710 89.633 ? ? ? 24 ARG_LFZW_DHH12 H2 H2 H 0 1 N N N 70.234 15.524 89.467 ? ? ? 25 ARG_LFZW_DHH12 H3 H3 H 0 1 N N N 70.214 13.896 89.346 ? ? ? 26 # 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 ARG_LFZW_DHH12 N CA SING N N 1 ARG_LFZW_DHH12 CA C SING N N 2 ARG_LFZW_DHH12 CA CB SING N N 3 ARG_LFZW_DHH12 CA HA SING N N 4 ARG_LFZW_DHH12 C O DOUB N N 5 ARG_LFZW_DHH12 C OXT SING N N 6 ARG_LFZW_DHH12 CB CG SING N N 7 ARG_LFZW_DHH12 CB HB2 SING N N 8 ARG_LFZW_DHH12 CB HB3 SING N N 9 ARG_LFZW_DHH12 CG CD SING N N 10 ARG_LFZW_DHH12 CG HG2 SING N N 11 ARG_LFZW_DHH12 CG HG3 SING N N 12 ARG_LFZW_DHH12 CD NE SING N N 13 ARG_LFZW_DHH12 CD HD2 SING N N 14 ARG_LFZW_DHH12 CD HD3 SING N N 15 ARG_LFZW_DHH12 NE CZ SING N N 16 ARG_LFZW_DHH12 NE HE SING N N 17 ARG_LFZW_DHH12 CZ NH1 DOUB N E 18 ARG_LFZW_DHH12 CZ NH2 SING N N 19 ARG_LFZW_DHH12 NH1 HH11 SING N N 20 ARG_LFZW_DHH12 NH2 HH21 SING N N 21 ARG_LFZW_DHH12 NH2 HH22 SING N N 22 ARG_LFZW_DHH12 H1 N SING N N 23 ARG_LFZW_DHH12 H2 N SING N N 24 ARG_LFZW_DHH12 H3 N SING N N 25 # 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 ARG_LFZW_DHH12 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 [H]/N=C(\N)/NCCC[C@@H](C(=O)[O-])[NH3+] ARG_LFZW_DHH12 SMILES OpenEye/OEToolkits 1.4.2 [H]N=C(N)NCCCC(C(=O)[O-])[NH3+] # _pdbx_chem_comp_identifier.comp_id ARG_LFZW_DHH12 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azaniumyl-5-carbamimidamido-pentanoate # data_ARG_LFZW_DHH22 # _chem_comp.id ARG_LFZW_DHH22 _chem_comp.name "L-ARGININE-FREE ZWITTERION/WITH SIDE CHAIN DEPROTONATED NH2" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H14 N4 O2" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _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 174.201 _chem_comp.one_letter_code R _chem_comp.three_letter_code ARG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # 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 ARG_LFZW_DHH22 N N N 1 1 N N N 69.812 14.685 89.810 ? ? ? 1 ARG_LFZW_DHH22 CA CA C 0 1 N N S 70.052 14.573 91.280 ? ? ? 2 ARG_LFZW_DHH22 C C C 0 1 N N N 71.542 14.389 91.604 ? ? ? 3 ARG_LFZW_DHH22 O O O 0 1 N N N 72.354 14.342 90.659 ? ? ? 4 ARG_LFZW_DHH22 CB CB C 0 1 N N N 69.227 13.419 91.854 ? ? ? 5 ARG_LFZW_DHH22 CG CG C 0 1 N N N 67.722 13.607 91.686 ? ? ? 6 ARG_LFZW_DHH22 CD CD C 0 1 N N N 66.952 12.344 92.045 ? ? ? 7 ARG_LFZW_DHH22 NE NE N 0 1 N N N 67.307 11.224 91.178 ? ? ? 8 ARG_LFZW_DHH22 CZ CZ C 0 1 N N N 66.932 9.966 91.380 ? ? ? 9 ARG_LFZW_DHH22 NH1 NH1 N 0 1 N N N 66.176 9.651 92.421 ? ? ? 10 ARG_LFZW_DHH22 NH2 NH2 N 0 1 N N N 67.344 9.015 90.554 ? ? ? 11 ARG_LFZW_DHH22 OXT OXT O -1 1 N Y N 71.901 14.320 92.798 ? ? ? 12 ARG_LFZW_DHH22 HA HA H 0 1 N N N 69.728 15.528 91.756 ? ? ? 13 ARG_LFZW_DHH22 HB2 1HB H 0 1 N N N 69.554 12.445 91.420 ? ? ? 14 ARG_LFZW_DHH22 HB3 2HB H 0 1 N N N 69.486 13.241 92.923 ? ? ? 15 ARG_LFZW_DHH22 HG2 1HG H 0 1 N N N 67.355 14.485 92.266 ? ? ? 16 ARG_LFZW_DHH22 HG3 2HG H 0 1 N N N 67.468 13.958 90.658 ? ? ? 17 ARG_LFZW_DHH22 HD2 1HD H 0 1 N N N 67.083 12.081 93.120 ? ? ? 18 ARG_LFZW_DHH22 HD3 2HD H 0 1 N N N 65.851 12.525 92.042 ? ? ? 19 ARG_LFZW_DHH22 HE HE H 0 1 N N N 68.324 11.220 91.100 ? ? ? 20 ARG_LFZW_DHH22 HH11 1HH1 H 0 0 N N N 65.888 8.684 92.576 ? ? ? 21 ARG_LFZW_DHH22 HH12 2HH1 H 0 0 N N N 65.339 10.234 92.397 ? ? ? 22 ARG_LFZW_DHH22 HH21 1HH2 H 0 0 N N N 67.926 9.257 89.752 ? ? ? 23 ARG_LFZW_DHH22 H1 H1 H 0 1 N N N 68.828 14.710 89.633 ? ? ? 24 ARG_LFZW_DHH22 H2 H2 H 0 1 N N N 70.234 15.524 89.467 ? ? ? 25 ARG_LFZW_DHH22 H3 H3 H 0 1 N N N 70.214 13.896 89.346 ? ? ? 26 # 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 ARG_LFZW_DHH22 N CA SING N N 1 ARG_LFZW_DHH22 CA C SING N N 2 ARG_LFZW_DHH22 CA CB SING N N 3 ARG_LFZW_DHH22 CA HA SING N N 4 ARG_LFZW_DHH22 C O DOUB N N 5 ARG_LFZW_DHH22 C OXT SING N N 6 ARG_LFZW_DHH22 CB CG SING N N 7 ARG_LFZW_DHH22 CB HB2 SING N N 8 ARG_LFZW_DHH22 CB HB3 SING N N 9 ARG_LFZW_DHH22 CG CD SING N N 10 ARG_LFZW_DHH22 CG HG2 SING N N 11 ARG_LFZW_DHH22 CG HG3 SING N N 12 ARG_LFZW_DHH22 CD NE SING N N 13 ARG_LFZW_DHH22 CD HD2 SING N N 14 ARG_LFZW_DHH22 CD HD3 SING N N 15 ARG_LFZW_DHH22 NE CZ SING N N 16 ARG_LFZW_DHH22 NE HE SING N N 17 ARG_LFZW_DHH22 CZ NH1 SING N N 18 ARG_LFZW_DHH22 CZ NH2 DOUB N Z 19 ARG_LFZW_DHH22 NH1 HH11 SING N N 20 ARG_LFZW_DHH22 NH1 HH12 SING N N 21 ARG_LFZW_DHH22 NH2 HH21 SING N N 22 ARG_LFZW_DHH22 H1 N SING N N 23 ARG_LFZW_DHH22 H2 N SING N N 24 ARG_LFZW_DHH22 H3 N SING N N 25 # 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 ARG_LFZW_DHH22 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 [H]/N=C(/N)\NCCC[C@@H](C(=O)[O-])[NH3+] ARG_LFZW_DHH22 SMILES OpenEye/OEToolkits 1.4.2 [H]N=C(N)NCCCC(C(=O)[O-])[NH3+] # _pdbx_chem_comp_identifier.comp_id ARG_LFZW_DHH22 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azaniumyl-5-carbamimidamido-pentanoate # data_ARG_LFZW_RNH1 # _chem_comp.id ARG_LFZW_RNH1 _chem_comp.name "L-ARGININE-FREE ZWITTERION/SIDE CHAIN RESONANCE ALTERNATE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H15 N4 O2" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _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 175.209 _chem_comp.one_letter_code R _chem_comp.three_letter_code ARG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # 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 ARG_LFZW_RNH1 N N N 1 1 N N N 69.812 14.685 89.810 ? ? ? 1 ARG_LFZW_RNH1 CA CA C 0 1 N N S 70.052 14.573 91.280 ? ? ? 2 ARG_LFZW_RNH1 C C C 0 1 N N N 71.542 14.389 91.604 ? ? ? 3 ARG_LFZW_RNH1 O O O 0 1 N N N 72.354 14.342 90.659 ? ? ? 4 ARG_LFZW_RNH1 CB CB C 0 1 N N N 69.227 13.419 91.854 ? ? ? 5 ARG_LFZW_RNH1 CG CG C 0 1 N N N 67.722 13.607 91.686 ? ? ? 6 ARG_LFZW_RNH1 CD CD C 0 1 N N N 66.952 12.344 92.045 ? ? ? 7 ARG_LFZW_RNH1 NE NE N 0 1 N N N 67.307 11.224 91.178 ? ? ? 8 ARG_LFZW_RNH1 CZ CZ C 0 1 N N N 66.932 9.966 91.380 ? ? ? 9 ARG_LFZW_RNH1 NH1 NH1 N 1 1 N N N 66.176 9.651 92.421 ? ? ? 10 ARG_LFZW_RNH1 NH2 NH2 N 0 1 N N N 67.344 9.015 90.554 ? ? ? 11 ARG_LFZW_RNH1 OXT OXT O -1 1 N Y N 71.901 14.320 92.798 ? ? ? 12 ARG_LFZW_RNH1 HA HA H 0 1 N N N 69.728 15.528 91.756 ? ? ? 13 ARG_LFZW_RNH1 HB2 1HB H 0 1 N N N 69.554 12.445 91.420 ? ? ? 14 ARG_LFZW_RNH1 HB3 2HB H 0 1 N N N 69.486 13.241 92.923 ? ? ? 15 ARG_LFZW_RNH1 HG2 1HG H 0 1 N N N 67.355 14.485 92.266 ? ? ? 16 ARG_LFZW_RNH1 HG3 2HG H 0 1 N N N 67.468 13.958 90.658 ? ? ? 17 ARG_LFZW_RNH1 HD2 1HD H 0 1 N N N 67.083 12.081 93.120 ? ? ? 18 ARG_LFZW_RNH1 HD3 2HD H 0 1 N N N 65.851 12.525 92.042 ? ? ? 19 ARG_LFZW_RNH1 HE HE H 0 1 N N N 68.324 11.220 91.100 ? ? ? 20 ARG_LFZW_RNH1 HH11 1HH1 H 0 0 N N N 65.888 8.684 92.576 ? ? ? 21 ARG_LFZW_RNH1 HH12 2HH1 H 0 0 N N N 65.339 10.234 92.397 ? ? ? 22 ARG_LFZW_RNH1 HH21 1HH2 H 0 0 N N N 67.926 9.257 89.752 ? ? ? 23 ARG_LFZW_RNH1 HH22 2HH2 H 0 0 N N N 67.056 8.048 90.709 ? ? ? 24 ARG_LFZW_RNH1 H1 H1 H 0 1 N N N 68.828 14.710 89.633 ? ? ? 25 ARG_LFZW_RNH1 H2 H2 H 0 1 N N N 70.234 15.524 89.467 ? ? ? 26 ARG_LFZW_RNH1 H3 H3 H 0 1 N N N 70.214 13.896 89.346 ? ? ? 27 # 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 ARG_LFZW_RNH1 N CA SING N N 1 ARG_LFZW_RNH1 CA C SING N N 2 ARG_LFZW_RNH1 CA CB SING N N 3 ARG_LFZW_RNH1 CA HA SING N N 4 ARG_LFZW_RNH1 C O DOUB N N 5 ARG_LFZW_RNH1 C OXT SING N N 6 ARG_LFZW_RNH1 CB CG SING N N 7 ARG_LFZW_RNH1 CB HB2 SING N N 8 ARG_LFZW_RNH1 CB HB3 SING N N 9 ARG_LFZW_RNH1 CG CD SING N N 10 ARG_LFZW_RNH1 CG HG2 SING N N 11 ARG_LFZW_RNH1 CG HG3 SING N N 12 ARG_LFZW_RNH1 CD NE SING N N 13 ARG_LFZW_RNH1 CD HD2 SING N N 14 ARG_LFZW_RNH1 CD HD3 SING N N 15 ARG_LFZW_RNH1 NE CZ SING N N 16 ARG_LFZW_RNH1 NE HE SING N N 17 ARG_LFZW_RNH1 CZ NH1 DOUB N N 18 ARG_LFZW_RNH1 CZ NH2 SING N N 19 ARG_LFZW_RNH1 NH1 HH11 SING N N 20 ARG_LFZW_RNH1 NH1 HH12 SING N N 21 ARG_LFZW_RNH1 NH2 HH21 SING N N 22 ARG_LFZW_RNH1 NH2 HH22 SING N N 23 ARG_LFZW_RNH1 H1 N SING N N 24 ARG_LFZW_RNH1 H2 N SING N N 25 ARG_LFZW_RNH1 H3 N SING N N 26 # 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 ARG_LFZW_RNH1 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(C[C@@H](C(=O)[O-])[NH3+])CNC(=[NH2+])N ARG_LFZW_RNH1 SMILES OpenEye/OEToolkits 1.4.2 C(CC(C(=O)[O-])[NH3+])CNC(=[NH2+])N # _pdbx_chem_comp_identifier.comp_id ARG_LFZW_RNH1 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-5-[(amino-azaniumylidene-methyl)amino]-2-azaniumyl-pentanoate # data_ARG_LL # _chem_comp.id ARG_LL _chem_comp.name "L-ARGININE - LINKING EMBEDDED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H13 N4 O" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _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 157.194 _chem_comp.one_letter_code R _chem_comp.three_letter_code ARG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # 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 ARG_LL N N N -1 1 N N N 69.812 14.685 89.810 ? ? ? 1 ARG_LL CA CA C 0 1 N N S 70.052 14.573 91.280 ? ? ? 2 ARG_LL C C C -1 1 N N N 71.542 14.389 91.604 ? ? ? 3 ARG_LL O O O 0 1 N N N 72.354 14.342 90.659 ? ? ? 4 ARG_LL CB CB C 0 1 N N N 69.227 13.419 91.854 ? ? ? 5 ARG_LL CG CG C 0 1 N N N 67.722 13.607 91.686 ? ? ? 6 ARG_LL CD CD C 0 1 N N N 66.952 12.344 92.045 ? ? ? 7 ARG_LL NE NE N 0 1 N N N 67.307 11.224 91.178 ? ? ? 8 ARG_LL CZ CZ C 0 1 N N N 66.932 9.966 91.380 ? ? ? 9 ARG_LL NH1 NH1 N 0 1 N N N 66.176 9.651 92.421 ? ? ? 10 ARG_LL NH2 NH2 N 1 1 N N N 67.344 9.015 90.554 ? ? ? 11 ARG_LL H H H 0 1 N N N 68.822 14.807 89.594 ? ? ? 12 ARG_LL HA HA H 0 1 N N N 69.728 15.528 91.756 ? ? ? 13 ARG_LL HB2 1HB H 0 1 N N N 69.554 12.445 91.420 ? ? ? 14 ARG_LL HB3 2HB H 0 1 N N N 69.486 13.241 92.923 ? ? ? 15 ARG_LL HG2 1HG H 0 1 N N N 67.355 14.485 92.266 ? ? ? 16 ARG_LL HG3 2HG H 0 1 N N N 67.468 13.958 90.658 ? ? ? 17 ARG_LL HD2 1HD H 0 1 N N N 67.083 12.081 93.120 ? ? ? 18 ARG_LL HD3 2HD H 0 1 N N N 65.851 12.525 92.042 ? ? ? 19 ARG_LL HE HE H 0 1 N N N 68.324 11.220 91.100 ? ? ? 20 ARG_LL HH11 1HH1 H 0 0 N N N 65.888 8.684 92.576 ? ? ? 21 ARG_LL HH12 2HH1 H 0 0 N N N 65.339 10.234 92.397 ? ? ? 22 ARG_LL HH21 1HH2 H 0 0 N N N 67.926 9.257 89.752 ? ? ? 23 ARG_LL HH22 2HH2 H 0 0 N N N 67.056 8.048 90.709 ? ? ? 24 # 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 ARG_LL N CA SING N N 1 ARG_LL N H SING N N 2 ARG_LL CA C SING N N 3 ARG_LL CA CB SING N N 4 ARG_LL CA HA SING N N 5 ARG_LL C O DOUB N N 6 ARG_LL CB CG SING N N 7 ARG_LL CB HB2 SING N N 8 ARG_LL CB HB3 SING N N 9 ARG_LL CG CD SING N N 10 ARG_LL CG HG2 SING N N 11 ARG_LL CG HG3 SING N N 12 ARG_LL CD NE SING N N 13 ARG_LL CD HD2 SING N N 14 ARG_LL CD HD3 SING N N 15 ARG_LL NE CZ SING N N 16 ARG_LL NE HE SING N N 17 ARG_LL CZ NH1 SING N N 18 ARG_LL CZ NH2 DOUB N N 19 ARG_LL NH1 HH11 SING N N 20 ARG_LL NH1 HH12 SING N N 21 ARG_LL NH2 HH21 SING N N 22 ARG_LL NH2 HH22 SING N N 23 # 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 ARG_LL SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(C[C@@H]([C-]=O)[NH-])CNC(=[NH2+])N ARG_LL SMILES OpenEye/OEToolkits 1.4.2 C(CC([C-]=O)[NH-])CNC(=[NH2+])N # _pdbx_chem_comp_identifier.comp_id ARG_LL _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-5-[(amino-azaniumylidene-methyl)amino]-1-oxo-pentan-2-yl]azanide # data_ARG_LL_DHH12 # _chem_comp.id ARG_LL_DHH12 _chem_comp.name "L-ARGININE-LINKING EMBEDDED FRAGMENT/WITH SIDE CHAIN DEPROTONATED NH1" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H12 N4 O" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _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 156.186 _chem_comp.one_letter_code R _chem_comp.three_letter_code ARG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # 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 ARG_LL_DHH12 N N N -1 1 N N N 69.812 14.685 89.810 ? ? ? 1 ARG_LL_DHH12 CA CA C 0 1 N N S 70.052 14.573 91.280 ? ? ? 2 ARG_LL_DHH12 C C C -1 1 N N N 71.542 14.389 91.604 ? ? ? 3 ARG_LL_DHH12 O O O 0 1 N N N 72.354 14.342 90.659 ? ? ? 4 ARG_LL_DHH12 CB CB C 0 1 N N N 69.227 13.419 91.854 ? ? ? 5 ARG_LL_DHH12 CG CG C 0 1 N N N 67.722 13.607 91.686 ? ? ? 6 ARG_LL_DHH12 CD CD C 0 1 N N N 66.952 12.344 92.045 ? ? ? 7 ARG_LL_DHH12 NE NE N 0 1 N N N 67.307 11.224 91.178 ? ? ? 8 ARG_LL_DHH12 CZ CZ C 0 1 N N N 66.932 9.966 91.380 ? ? ? 9 ARG_LL_DHH12 NH1 NH1 N 0 1 N N N 66.176 9.651 92.421 ? ? ? 10 ARG_LL_DHH12 NH2 NH2 N 0 1 N N N 67.344 9.015 90.554 ? ? ? 11 ARG_LL_DHH12 H H H 0 1 N N N 68.822 14.807 89.594 ? ? ? 12 ARG_LL_DHH12 HA HA H 0 1 N N N 69.728 15.528 91.756 ? ? ? 13 ARG_LL_DHH12 HB2 1HB H 0 1 N N N 69.554 12.445 91.420 ? ? ? 14 ARG_LL_DHH12 HB3 2HB H 0 1 N N N 69.486 13.241 92.923 ? ? ? 15 ARG_LL_DHH12 HG2 1HG H 0 1 N N N 67.355 14.485 92.266 ? ? ? 16 ARG_LL_DHH12 HG3 2HG H 0 1 N N N 67.468 13.958 90.658 ? ? ? 17 ARG_LL_DHH12 HD2 1HD H 0 1 N N N 67.083 12.081 93.120 ? ? ? 18 ARG_LL_DHH12 HD3 2HD H 0 1 N N N 65.851 12.525 92.042 ? ? ? 19 ARG_LL_DHH12 HE HE H 0 1 N N N 68.324 11.220 91.100 ? ? ? 20 ARG_LL_DHH12 HH11 1HH1 H 0 0 N N N 65.888 8.684 92.576 ? ? ? 21 ARG_LL_DHH12 HH21 1HH2 H 0 0 N N N 67.926 9.257 89.752 ? ? ? 22 ARG_LL_DHH12 HH22 2HH2 H 0 0 N N N 67.056 8.048 90.709 ? ? ? 23 # 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 ARG_LL_DHH12 N CA SING N N 1 ARG_LL_DHH12 N H SING N N 2 ARG_LL_DHH12 CA C SING N N 3 ARG_LL_DHH12 CA CB SING N N 4 ARG_LL_DHH12 CA HA SING N N 5 ARG_LL_DHH12 C O DOUB N N 6 ARG_LL_DHH12 CB CG SING N N 7 ARG_LL_DHH12 CB HB2 SING N N 8 ARG_LL_DHH12 CB HB3 SING N N 9 ARG_LL_DHH12 CG CD SING N N 10 ARG_LL_DHH12 CG HG2 SING N N 11 ARG_LL_DHH12 CG HG3 SING N N 12 ARG_LL_DHH12 CD NE SING N N 13 ARG_LL_DHH12 CD HD2 SING N N 14 ARG_LL_DHH12 CD HD3 SING N N 15 ARG_LL_DHH12 NE CZ SING N N 16 ARG_LL_DHH12 NE HE SING N N 17 ARG_LL_DHH12 CZ NH1 DOUB N E 18 ARG_LL_DHH12 CZ NH2 SING N N 19 ARG_LL_DHH12 NH1 HH11 SING N N 20 ARG_LL_DHH12 NH2 HH21 SING N N 21 ARG_LL_DHH12 NH2 HH22 SING N N 22 # 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 ARG_LL_DHH12 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 [H]/N=C(\N)/NCCC[C@@H]([C-]=O)[NH-] ARG_LL_DHH12 SMILES OpenEye/OEToolkits 1.4.2 [H]N=C(N)NCCCC([C-]=O)[NH-] # _pdbx_chem_comp_identifier.comp_id ARG_LL_DHH12 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-5-carbamimidamido-1-oxo-pentan-2-yl]azanide # data_ARG_LL_DHH22 # _chem_comp.id ARG_LL_DHH22 _chem_comp.name "L-ARGININE-LINKING EMBEDDED FRAGMENT/WITH SIDE CHAIN DEPROTONATED NH2" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H12 N4 O" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _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 156.186 _chem_comp.one_letter_code R _chem_comp.three_letter_code ARG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # 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 ARG_LL_DHH22 N N N -1 1 N N N 69.812 14.685 89.810 ? ? ? 1 ARG_LL_DHH22 CA CA C 0 1 N N S 70.052 14.573 91.280 ? ? ? 2 ARG_LL_DHH22 C C C -1 1 N N N 71.542 14.389 91.604 ? ? ? 3 ARG_LL_DHH22 O O O 0 1 N N N 72.354 14.342 90.659 ? ? ? 4 ARG_LL_DHH22 CB CB C 0 1 N N N 69.227 13.419 91.854 ? ? ? 5 ARG_LL_DHH22 CG CG C 0 1 N N N 67.722 13.607 91.686 ? ? ? 6 ARG_LL_DHH22 CD CD C 0 1 N N N 66.952 12.344 92.045 ? ? ? 7 ARG_LL_DHH22 NE NE N 0 1 N N N 67.307 11.224 91.178 ? ? ? 8 ARG_LL_DHH22 CZ CZ C 0 1 N N N 66.932 9.966 91.380 ? ? ? 9 ARG_LL_DHH22 NH1 NH1 N 0 1 N N N 66.176 9.651 92.421 ? ? ? 10 ARG_LL_DHH22 NH2 NH2 N 0 1 N N N 67.344 9.015 90.554 ? ? ? 11 ARG_LL_DHH22 H H H 0 1 N N N 68.822 14.807 89.594 ? ? ? 12 ARG_LL_DHH22 HA HA H 0 1 N N N 69.728 15.528 91.756 ? ? ? 13 ARG_LL_DHH22 HB2 1HB H 0 1 N N N 69.554 12.445 91.420 ? ? ? 14 ARG_LL_DHH22 HB3 2HB H 0 1 N N N 69.486 13.241 92.923 ? ? ? 15 ARG_LL_DHH22 HG2 1HG H 0 1 N N N 67.355 14.485 92.266 ? ? ? 16 ARG_LL_DHH22 HG3 2HG H 0 1 N N N 67.468 13.958 90.658 ? ? ? 17 ARG_LL_DHH22 HD2 1HD H 0 1 N N N 67.083 12.081 93.120 ? ? ? 18 ARG_LL_DHH22 HD3 2HD H 0 1 N N N 65.851 12.525 92.042 ? ? ? 19 ARG_LL_DHH22 HE HE H 0 1 N N N 68.324 11.220 91.100 ? ? ? 20 ARG_LL_DHH22 HH11 1HH1 H 0 0 N N N 65.888 8.684 92.576 ? ? ? 21 ARG_LL_DHH22 HH12 2HH1 H 0 0 N N N 65.339 10.234 92.397 ? ? ? 22 ARG_LL_DHH22 HH21 1HH2 H 0 0 N N N 67.926 9.257 89.752 ? ? ?