Chemical Components in the PDB

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CIZ : Summary

Code

CIZ

One-letter code

X

Molecule name

(~{Z})-2-methylbut-2-enedioic acid

Synonyms

CITRACONATE

Systematic names

ProgramVersionName
ACDLabs 12.01 (2Z)-2-methylbut-2-enedioic acid
OpenEye OEToolkits 1.7.6 (Z)-2-methylbut-2-enedioic acid

Formula

C5 H6 O4

Formal charge

0

Molecular weight

130.099 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(C)=[C@H]C(O)=O
SMILES CACTVS 3.385 CC(=CC(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(=CC(=O)O)C(=O)O
Canonical SMILES CACTVS 3.385 CC(=C/C(O)=O)/C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C/C(=C/C(=O)O)/C(=O)O

IUPAC InChI

InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-

IUPAC InChI key

HNEGQIOMVPPMNR-IHWYPQMZSA-N
CIZ

wwPDB Information

Atom count

15 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-07-18

Last modified at

2016-07-22

Status

Released

Obsoleted

Not Assigned