Chemical Components in the PDB

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MEZ : Summary

Code

MEZ

One-letter code

X

Molecule name

(2E)-2-METHYLBUT-2-ENEDIOIC ACID

Synonyms

MESACONIC ACID
MESACONATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2E)-2-methylbut-2-enedioic acid
OpenEye OEToolkits 1.5.0 (E)-2-methylbut-2-enedioic acid

Formula

C5 H6 O4

Formal charge

0

Molecular weight

130.099 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)\C=C(\C(=O)O)C
SMILES CACTVS 3.341 CC(=CC(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(=CC(=O)O)C(=O)O
Canonical SMILES CACTVS 3.341 CC(=C\C(O)=O)/C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 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-NSCUHMNNSA-N
MEZ

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

2004-11-18

Last modified at

2020-05-27

Status

Released

Obsoleted

Not Assigned