Chemical Components in the PDB

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NQM : Summary

Code

NQM

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 (1E)-4-oxobut-1-ene-1,2,4-tricarboxylic acid
OpenEye OEToolkits 2.0.7 (~{E})-4-oxidanylidenebut-1-ene-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(C(CC(=C/C(O)=O)\C(O)=O)=O)O
SMILES CACTVS 3.385 OC(=O)C=C(CC(=O)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 C(C(=CC(=O)O)C(=O)O)C(=O)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)\C=C(CC(=O)C(O)=O)\C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C(/C(=C\C(=O)O)/C(=O)O)C(=O)C(=O)O

IUPAC InChI

InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h2H,1H2,(H,9,10)(H,11,12)(H,13,14)/b3-2+

IUPAC InChI key

ODTDYYZJDQGKQT-NSCUHMNNSA-N
NQM

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

2019-05-24

Last modified at

2019-07-26

Status

Released

Obsoleted

Not Assigned