Chemical Components in the PDB

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FUM : Summary

Code

FUM

One-letter code

X

Molecule name

FUMARIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E)-but-2-enedioic acid
OpenEye OEToolkits 1.7.6 (E)-but-2-enedioic acid

Formula

C4 H4 O4

Formal charge

0

Molecular weight

116.072 Da

SMILES

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

IUPAC InChI

InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+

IUPAC InChI key

VZCYOOQTPOCHFL-OWOJBTEDSA-N

Is part of

08X
FUM

wwPDB Information

Atom count

12 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2012-09-11

Status

Released

Obsoleted

Not Assigned