Data Category chemical

General

Category name
chemical
Required in PDB entries
no
Category group membership
chemical_group
Used in current PDB entries
No

Category Relationship Diagrams

70
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