 | ||
| © wwPDB | ||
The table below summarizes the new content added to the Chemical Component Dictionary in comparison to the currrent dictionary.
These new data items, along with the full scope of the remediation project, are discussed in the overview (PDF).
| _chem_comp.id | Component ID code |
| _chem_comp.name | Chemical name, usually the IUPAC name |
| _chem_comp.type | Polymer type |
| _chem_comp.pdbx_type | Component type(e.g. ion, inhibitor, drug, coenzyme, amino acid, nucleic acid...etc) |
| _chem_comp.formula | Chemical formula |
| _chem_comp.pdbx_synonyms | Semicolon separated list of synonyms. In some cases names provided by the author. |
| _chem_comp.pdbx_formal_charge | Formal charge of component |
| _chem_comp.pdbx_initial_date | Date component definition was created |
| _chem_comp.pdbx_modified_date | Date component definition was last modified |
| _chem_comp_atom.comp_id | Component code |
| _chem_comp_atom.atom_id | Current atom labeling |
| _chem_comp_atom.type_symbol | Atom symbol |
| _chem_comp_atom.charge | Atom charge |
| _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z | Model coordinates from a PDB entry |
| _chem_comp_atom.pdbx_align | Alignment of atom name field in PDB format file |
| _chem_comp_atom.pdbx_ordinal | Ordering of atoms in PDB file |
| _chem_comp_bond.comp_id | Component code |
| _chem_comp_bond.atom_id_1 | First atom label in a particular bond |
| _chem_comp_bond.atom_id_2 | Second atom label in the same bond |
| _chem_comp_bond.value_order | Bond type (Single, double ...etc) |
| _chem_comp_bond.pdbx_ordinal | Ordering index for bonds |
| _chem_comp.pdbx_release_status | Status of ligand (released, hold, obsoleted) |
| _chem_comp.pdbx_ambiguous_flag | For ligand with unconventional bonding (i.e. ligands with transition metal complexes} |
| _chem_comp.pdbx_replaced_by | If ligand is obseleted, this data item defines the ligand that replaces it |
| _pdbx_chem_comp_descriptor.type | Defines decriptor type (SMILES) |
| _pdbx_chem_comp_descriptor.descriptor | Actual SMILES strings |
| _pdbx_chem_comp_descriptor.program | Program used to generate SMILES string |
| _pdbx_chem_comp_descriptor.program_version | Program version |
| _chem_comp_atom.atom_id | Revised atom labeling. Old atom labeling has been stored in _chem_comp_atom.alt_atom_id |
| _chem_comp_atom.pdbx_aromatic_flag | Defines atoms in aromatic complex |
| _chem_comp_atom.pdbx_stereo_config | Defines stereochemistry of atom (R/S) |
| _chem_comp_atom.pdbx_leaving_atom_flag | Flags atoms with leaving capability |
| _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal | Computed idealized coordinates |
| _chem_comp_bond.pdbx_aromatic_flag | Defines aromatic bonds |
| _chem_comp_bond.pdbx_stereo_config | Defines stereochemical bonds |