BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

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Tag category Chem_comp

Key tags (columns):

Foreign key tags:

Tags in table Chem_comp:

TagDescriptiondata typeMandatory
Ambiguous_flagA 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 
AromaticA boolean flag that defines the aromatic status of the chemical component.yes_no 
BMRB_codeTwelve character code assigned to the chemical component by BMRB.code 
DB_last_query_revised_last_dateDate the last time new information for the compound was found when a query was executed.yyyy-mm-dd 
DB_query_dateDate when the last query was carried out to search for information on the chemical compound.yyyy-mm-dd 
DetailsAdditional text information that is relevant to the data in the current saveframe or to a specific data item in the saveframe. This tag is often used to include information that cannot be associated with a specific tag in the saveframe but is important.text 
Entry_IDPointer to '_Entry.ID'codeyes
Formal_chargeThe formal electrical charge on the chemical compound.code 
FormulaThe empirical chemical formula for the chemical component.line 
Formula_mono_iso_wt_13CMono-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_15NMono-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_15NMono-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_natMono-isotopic formula mass calculated using the most abundant naturally occuring isotope for each atom.float 
Formula_weightFormula mass in daltons of the chemical component.float 
IDA code that uniquely identifies the chemical component from all other chemical components in the entry.codeyes
Ideal_coordinates_detailsIdentifies the source of the ideal coordinates in the component definition.text 
Ideal_coordinates_missing_flagIdentifies if ideal coordinates are missing in this definition.ucode 
Image_file_formatType of image file formatline 
Image_file_nameName of the file that contains an image of the chemical compound.line 
InCHi_codeEnter the InCHi code that uniquely describes the chemical structure of the compound.text 
Initial_dateDate the chemical component was added to the database.yyyy-mm-dd 
Model_coordinates_db_codeThis item identifies the PDB database code from which the atom model coordinates were obtained.line 
Model_coordinates_detailsProvides additional details about the model coordinates in the component definition.text 
Model_coordinates_missing_flagThis data item identifies if model coordinates are missing in this definition.ucode 
Model_detailsA description of special aspects of the generation of the coordinates for the model of the component.text 
Model_erfA pointer to an external reference file from which the atomicline 
Model_sourceThe source of the coordinates for the model of the component.text 
Modified_dateDate that the component was last modified.yyyy-mm-dd 
Mon_nstd_classA description of the class of a nonstandard monomer if the nonstandard monomer represents a modification of a standard monomer.text 
Mon_nstd_detailsA description of special details of a nonstandard monomer.text 
Mon_nstd_flagA 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_parentThe 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_IDThe identifier for the parent component of the nonstandard component. May be a comma-separated list if this component is derived from multiple components.uline 
NameA common name for the chemical component or monomer.lineyes
Number_atoms_allThe total number of atoms in the component.int 
Number_atoms_nhThe number of non-hydrogen atoms in the component.int 
One_letter_codeFor 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 '+' character to indicate that the component is a modification of a standard component.uchar1 
ParamagneticA boolean flag that defines the paramagnetic status of the chemical component.yes_no 
PDB_codeThree character code assigned to the chemical component by the PDB.code 
Processing_siteThis data item identifies the deposition site that processed this chemical component defintion.code 
ProvenanceThe tag value defines the source of the data used to construct the chem_comp record.lineyes
PubChem_codeThe substance ID code assigned to the compound by the PubChem database.code 
Release_statusThis data item holds the current release status for the component.line 
Replaced_byIdentifies the _chem_comp.id of the new component that has replaced this component.ucode 
ReplacesIdentifies the _chem_comp.id of the component this entry replaces. Converse of _replaced_by.uline 
Sf_categoryCategory assigned to the information in the saveframe.codeyes
Sf_framecodeA descriptive label that uniquely identifies this chemical component.framecodeyes
Sf_IDAn interger value that is the unique identifier for the saveframe that applies across the archive. This value is not stable and may be reassigned each time the data are loaded into a database system.intyes
Std_deriv_BMRB_codeThe BMRB code for the standard monomer from which the chemical component is derived.code 
Std_deriv_chem_comp_nameThe name of the standard chemical component from which the chemical component was derived.line 
Std_deriv_one_letter_codeThe one letter code for the standard monomer from which the chemical component is derived.code 
Std_deriv_PDB_codeThe PDB code for the standard monomer from which the chemical component is derived.code 
Std_deriv_three_letter_codeThe three letter code for the standard monomer from which the chemical component is derived.code 
Stereochem_param_file_formatFile format for the attached stereochemical parameter file.line 
Stereochem_param_file_nameName of a file that contains the stereochemical parameters for the chemical component.line 
Struct_file_formatFile format for the attached structure file.line 
Struct_file_nameName of a structure file attached to the entry for a chemical component.line 
Subcomponent_listThe list of subcomponents contained in this component.text 
SynonymsSynonym list for the component.line 
Three_letter_codeFor 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 a '+' character to indicate that the component is a modification of a standard component.uchar3 
Topo_file_formatThe type of format for the file containing the topology information for the chemical compound.line 
Topo_file_nameName of the file containing the information about the topology of the chemical compound.line 
TypeChemical components can be of two molecular types either a complete chemical compound or a fragment of a complete chemical compound.lineyes
VendorName of the company where the compound was purchased.line 
Vendor_product_codeThe product code assigned to the compound by the vender where the compound was purchased.line