Data Item _pdbx_chem_comp_instance_depositor_info.formula

General

Item name
_pdbx_chem_comp_instance_depositor_info.formula
Category name
pdbx_chem_comp_instance_depositor_info
Attribute name
formula
Required in PDB entries
no
Used in currrent PDB entries
No

Item Description

The observed formula for the chemical component in the deposited coordinates. Formulae are written according to the following rules: (1) Only recognized 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 cluster of (element symbol + count), but in general parentheses are not used. (4) The order of elements depends on whether carbon is present or not. 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|^-]*