Chemical Components in the PDB

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JO3 : Summary

Code

JO3

One-letter code

X

Molecule name

(2R)-2-methylbutanedioic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-methylbutanedioic acid
OpenEye OEToolkits 1.7.6 2-methylbutanedioic acid

Formula

C5 H8 O4

Formal charge

0

Molecular weight

132.115 Da

SMILES

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

IUPAC InChI

InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)/t3-/m1/s1

IUPAC InChI key

WXUAQHNMJWJLTG-GSVOUGTGSA-N
JO3

wwPDB Information

Atom count

17 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-07-24

Last modified at

2014-08-15

Status

Released

Obsoleted

Not Assigned