Chemical Components in the PDB

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0GY : Summary

Code

0GY

One-letter code

X

Molecule name

(1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid
OpenEye OEToolkits 1.7.6 (1E,3Z)-4-oxidanylbuta-1,3-diene-1,2,4-tricarboxylic acid

Formula

C7 H6 O7

Formal charge

0

Molecular weight

202.118 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(\O)=C\C(\C(=O)O)=C/C(=O)O
SMILES CACTVS 3.370 OC(=O)C=C(C=C(O)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 C(=C(C=C(C(=O)O)O)C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)\C=C(/C=C(O)/C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C(=C(\C=C(\C(=O)O)/O)/C(=O)O)\C(=O)O

IUPAC InChI

InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/b3-2+,4-1-

IUPAC InChI key

QWLUKZXOQAQUFQ-NAOWAUKJSA-N
0GY

wwPDB Information

Atom count

20 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-13

Last modified at

2012-01-20

Status

Released

Obsoleted

Not Assigned