Data Item _pdbx_reference_molecule_related_structures.formula

General

Item name
_pdbx_reference_molecule_related_structures.formula
Category name
pdbx_reference_molecule_related_structures
Attribute name
formula
Required in PDB entries
no
Used in currrent PDB entries
No

Item Description

The formula for the reference entity. Formulae are written according to the rules: 1. Only recognised element symbols may be used. 2. Each element symbol is followed by a 'count' number. A count of '1' may be omitted. 3. A space or parenthesis must separate each element symbol and its count, but in general parentheses are not used. 4. The order of elements depends on whether or not carbon is present. If carbon is present, the order should be: C, then H, then the other elements in alphabetical order of their symbol. If carbon is not present, the elements are listed purely in alphabetic order of their symbol. This is the 'Hill' system used by Chemical Abstracts.

Item Example

 C18 H19 N7 O8 S

Data Type

Data type code
text
Data type detail
text item types / multi-line text ...
Primitive data type code
char
Regular expression
[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*