Tag category Chem_comp
Key tags (columns):
Tags in table Chem_comp:
| Tag | Description | data type | Mandatory |
|---|---|---|---|
| Ambiguous_flag | A preliminary classification used by PDB to indicate that the chemistry of this component while described as clearly as possible is still ambiguous. Software tools may not be able to process this component definition. | code | |
| Aromatic | A boolean flag that defines the aromatic status of the chemical component. | yes_no | |
| Atom_nomenclature_source | The code assigned by PubChem to the chemical component. | line | |
| BMRB_code | Twelve character code assigned to the chemical component by BMRB. | code | |
| DB_last_query_revised_last_date | Date the last time new information for the compound was found when a query was executed. | yyyy-mm-dd | |
| DB_query_date | Date when the last query was carried out to search for information on the chemical compound. | yyyy-mm-dd | |
| Details | Additional text information that is relevant to the data in the current save frame or to a specific data item in the save frame. This tag is often used to include information that cannot be associated with a specific tag in the save frame but is importa | text | |
| Entry_ID | Pointer to '_Entry.ID' | code | yes |
| Formal_charge | The formal electrical charge on the chemical compound. | code | |
| Formula | The empirical chemical formula for the chemical component. | line | |
| Formula_mono_iso_wt_13C | Mono-isotopic formula mass calculated using the most abundant naturally occuring isotope for each atom except carbon where the mass of the 13C isotope is used. | float | |
| Formula_mono_iso_wt_13C_15N | Mono-isotopic formula mass calculated using the most abundant naturally occuring isotope for each atom except carbon and nitrogen where the mass of the 13C and 15N isotopes are used. | float | |
| Formula_mono_iso_wt_15N | Mono-isotopic formula mass calculated using the most abundant naturally occuring isotope for each atom except nitrogen where the mass of the 15N isotope is used. | float | |
| Formula_mono_iso_wt_nat | Mono-isotopic formula mass calculated using the most abundant naturally occuring isotope for each atom. | float | |
| Formula_weight | Formula mass in daltons of the chemical component. | float | |
| ID | A code that uniquely identifies the chemical component from all other chemical components in the entry. | code | yes |
| Ideal_coordinates_details | Identifies the source of the ideal coordinates in the component definition. | text | |
| Ideal_coordinates_missing_flag | Identifies if ideal coordinates are missing in this definition. | ucode | |
| Image_file_format | Type of image file format | line | |
| Image_file_name | Name of the file that contains an image of the chemical compound. | line | |
| InChI_code | Enter the InChI code that uniquely describes the chemical structure of the compound. | text | |
| Initial_date | Date the chemical component was added to the database. | yyyy-mm-dd | |
| Model_coordinates_db_code | This item identifies the PDB database code from which the atom model coordinates were obtained. | line | |
| Model_coordinates_details | Provides additional details about the model coordinates in the component definition. | text | |
| Model_coordinates_missing_flag | This data item identifies if model coordinates are missing in this definition. | ucode | |
| Model_details | A description of special aspects of the generation of the coordinates for the model of the component. | text | |
| Model_erf | A pointer to an external reference file from which the atomic | line | |
| Model_source | The source of the coordinates for the model of the component. | text | |
| Modified_date | Date that the component was last modified. | yyyy-mm-dd | |
| Mon_nstd_class | A description of the class of a nonstandard monomer if the nonstandard monomer represents a modification of a standard monomer. | text | |
| Mon_nstd_details | A description of special details of a nonstandard monomer. | text | |
| Mon_nstd_flag | A flag defining the non-standard status of the chemical component. A value of Y indicates that the compound is a standard molecule. | yes_no | |
| Mon_nstd_parent | The name of the parent monomer of the nonstandard monomer if the nonstandard monomer represents a modification of a standard monomer. | text | |
| Mon_nstd_parent_comp_ID | The identifier for the parent component of the nonstandard component. May be a comma-separated list if this component is derived from multiple components. | uline | |
| Name | A common name for the ligand or non-standard residue. | line | yes |
| Number_atoms_all | The total number of atoms in the component. | int | |
| Number_atoms_nh | The number of non-hydrogen atoms in the component. | int | |
| One_letter_code | For standard polymer components the one-letter code for the component. If there is not a standard one-letter code for this component or if this is a non-polymer component the one-letter code should be given as 'X'. This code may be preceded by a '+' ch | uchar1 | |
| Paramagnetic | A boolean flag that defines the paramagnetic status of the chemical component. | yes_no | |
| PDB_code | Three character code assigned to the chemical component by the PDB. | code | |
| Processing_site | This data item identifies the deposition site that processed this chemical component defintion. | code | |
| Provenance | The tag value defines the source of the data used to construct the chem_comp record. | line | yes |
| PubChem_code | The substance ID code assigned to the compound by the PubChem database. | code | |
| Release_status | This data item holds the current release status for the component. | line | |
| Replaced_by | Identifies the _chem_comp.id of the new component that has replaced this component. | ucode | |
| Replaces | Identifies the _chem_comp.id of the component this entry replaces. Converse of _replaced_by. | uline | |
| Sf_category | Category assigned to the information in the save frame. | code | yes |
| Sf_framecode | A descriptive label that uniquely identifies this chemical component. | framecode | yes |
| Sf_ID | An interger value that is the unique identifier for the save frame that applies across the archive. This value is not stable and may be reassigned each time the data are loaded into a database system. | int | yes |
| Std_deriv_BMRB_code | The BMRB code for the standard monomer from which the chemical component is derived. | code | |
| Std_deriv_chem_comp_name | The name of the standard chemical component from which the chemical component was derived. | line | |
| Std_deriv_one_letter_code | The one letter code for the standard monomer from which the chemical component is derived. | code | |
| Std_deriv_PDB_code | The PDB code for the standard monomer from which the chemical component is derived. | code | |
| Std_deriv_three_letter_code | The three letter code for the standard monomer from which the chemical component is derived. | code | |
| Stereochem_param_file_format | File format for the attached stereochemical parameter file. | line | |
| Stereochem_param_file_name | Name of a file that contains the stereochemical parameters for the chemical component. | line | |
| Struct_file_format | File format for the attached structure file. | line | |
| Struct_file_name | Name of a structure file attached to the entry for a chemical component. | line | |
| Subcomponent_list | The list of subcomponents contained in this component. | text | |
| Synonyms | Synonym list for the component. | line | |
| Three_letter_code | For standard polymer components the three-letter code for the component. If there is not a standard three-letter code for this component or if this is a non-polymer component the three-letter code should be given as 'UNK'. This code may be preceded by | uchar3 | |
| Topo_file_format | The type of format for the file containing the topology information for the chemical compound. | line | |
| Topo_file_name | Name of the file containing the information about the topology of the chemical compound. | line | |
| Type | Chemical components can be of two molecular types either a complete chemical compound or a fragment of a complete chemical compound. | line | yes |
| Vendor | Name of the company where the compound was purchased. | line | |
| Vendor_product_code | The product code assigned to the compound by the vender where the compound was purchased. | line | |