Data Category chemical
Browse:
General 
- Category name
- chemical
- Required in PDB entries
- no
- Category group membership
- chemical_group
- Used in current PDB entries
- No
Category Relationship Diagrams 
View full category relationship diagram including all dictionary data categories
Category Description
Data items in the CHEMICAL category would not in general be
used in a macromolecular CIF. See instead the ENTITY data
items.
Data items in the CHEMICAL category record details about the
composition and chemical properties of the compounds. The
formula data items must agree with those that specify the
density, unit-cell and Z values.
Category Example
_chemical.entry_id '9597gaus'
_chemical.name_systematic
trans-bis(tricyclohexylphosphine)tetracarbonylmolybdenum(0)
Key Data Items 
Category Data Items
- _chemical.entry_id
- _chemical.absolute_configuration
- _chemical.compound_source
- _chemical.melting_point
- _chemical.melting_point_gt
- _chemical.melting_point_lt
- _chemical.name_common
- _chemical.name_mineral
- _chemical.name_structure_type
- _chemical.name_systematic
- _chemical.optical_rotation
- _chemical.properties_biological
- _chemical.properties_physical
- _chemical.temperature_decomposition
- _chemical.temperature_decomposition_esd
- _chemical.temperature_decomposition_gt
- _chemical.temperature_decomposition_lt
- _chemical.temperature_sublimation
- _chemical.temperature_sublimation_esd
- _chemical.temperature_sublimation_gt
- _chemical.temperature_sublimation_lt