Chemical Components in the PDB

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HJ7 : Summary

Code

HJ7

One-letter code

X

Molecule name

(2Z)-4-oxobut-2-ene-1,2,4-tricarboxylic acid

Synonyms

(3Z)-2-keto-4-carboxy-3-hexenedioate

Systematic names

ProgramVersionName
ACDLabs 12.01 (2Z)-4-oxobut-2-ene-1,2,4-tricarboxylic acid
OpenEye OEToolkits 2.0.6 (~{Z})-4-oxidanylidenebut-2-ene-1,2,4-tricarboxylic acid

Formula

C7 H6 O7

Formal charge

0

Molecular weight

202.118 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(\C=C(\CC(O)=O)C(O)=O)(=O)C(O)=O
SMILES CACTVS 3.385 OC(=O)CC(=CC(=O)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 C(C(=CC(=O)C(=O)O)C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)CC(=C/C(=O)C(O)=O)/C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C(/C(=C/C(=O)C(=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/h1H,2H2,(H,9,10)(H,11,12)(H,13,14)/b3-1-

IUPAC InChI key

POTZSFVTPSBXLW-IWQZZHSRSA-N
HJ7

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

2018-07-03

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned