Chemical Components in the PDB

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DOQ : Summary

Code

DOQ

One-letter code

X

Molecule name

(2S,3S,4S)-2-CARBOXY-4-[(1Z,3E,5R)-5-CARBOXY-1-METHYL-1,3-HEXADIENYL]-3-PYRROLIDINEACETIC ACID

Synonyms

(2S,3S,4S)-3-CARBOXYMETHYL-4-[(1Z,3E,5R)-5-CARBOXY-1-METHYL-HEXA-1,3-DIENYL]-PYRROLIDINE-2-CARBOXYLIC ACID
DOMOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (3S,4S)-3-(carboxymethyl)-4-[(1Z,3E,5R)-5-carboxy-1-methylhexa-1,3-dien-1-yl]-L-proline
OpenEye OEToolkits 1.5.0 (2S,3S,4S)-3-(carboxymethyl)-4-[(2Z,4E,6R)-7-hydroxy-6-methyl-7-oxo-hepta-2,4-dien-2-yl]pyrrolidine-2-carboxylic acid

Formula

C15 H21 N O6

Formal charge

0

Molecular weight

311.33 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(/C=C/C=C(\C1C(C(C(=O)O)NC1)CC(=O)O)C)C
SMILES CACTVS 3.341 C[CH](C=CC=C(C)[CH]1CN[CH]([CH]1CC(O)=O)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C=CC=C(C)C1CNC(C1CC(=O)O)C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.341 C[C@H](\C=C\C=C(\C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H](\C=C\C=C(\C)/[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3+,8-4-/t9-,10+,11-,13+/m1/s1

IUPAC InChI key

VZFRNCSOCOPNDB-AOKDLOFSSA-N
DOQ

wwPDB Information

Atom count

43 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-01-14

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned