Struct nom_pdb::het::HetnamParser

pub struct HetnamParser;

HETNAM

Overview

This record gives the chemical name of the compound with the given hetID.

Record Format

COLUMNS	DATA TYPE	FIELD	DEFINITION
1 - 6	Record name	"HETNAM"
9 - 10	Continuation	continuation	Allows concatenation of multiple records.
12 - 14	LString(3)	hetID	Het identifier, right-justified.
16 - 70	String	text	Chemical name.

Details

• Each hetID is assigned a unique chemical name for the HETNAM record, see ftp://ftp.wwpdb.org/pub/pdb/data/monomers.
• Other names for the group are given on HETSYN records.
• PDB entries follow IUPAC/IUB naming conventions to describe groups systematically.
• The special character “~” is used to indicate superscript in a heterogen name. For example: N6 will be listed in the HETNAM section as N~6~, with the ~ character indicating both the start and end of the superscript in the name, e.g., N-(BENZYLSULFONYL)SERYL-N~1~-{4-[AMINO(IMINO)METHYL]BENZYL}GLYCINAMIDE

Continuation of chemical names onto subsequent records is allowed. Only one HETNAM record is included for a given hetID, even if the same hetID appears on more than one HET record.

Verification/Validation/Value Authority Control

For each het group that appears in the entry, the corresponding HET, HETNAM, FORMUL, HETATM, and CONECT records must appear. The HETNAM record is generated automatically using the Chemical Component Dictionary and information from HETATM records.

Relationships to Other Record Types

For each het group that appears in the entry, there must be corresponding HET, HETNAM, FORMUL, HETATM, and CONECT records. HETSYN and LINK records may also be created.

Example

         1         2         3         4         5         6         7         8
12345678901234567890123456789012345678901234567890123456789012345678901234567890
HETNAM     NAG N-ACETYL-D-GLUCOSAMINE
HETNAM     SAD BETA-METHYLENE SELENAZOLE-4-CARBOXAMIDE ADENINE
HETNAM  2  SAD DINUCLEOTIDE

HETNAM     UDP URIDINE-5'-DIPHOSPHATE

HETNAM     UNX UNKNOWN ATOM OR ION
HETNAM     UNL UNKNOWN LIGAND

HETNAM     B3P 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-                 
HETNAM   2 B3P  PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL