Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

VPM : Summary

Code

VPM

One-letter code

X

Molecule name

(2S)-2-hydroxy-2-(propan-2-yl)butanedioic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-hydroxy-2-(propan-2-yl)butanedioic acid
OpenEye OEToolkits 1.7.6 (2S)-2-oxidanyl-2-propan-2-yl-butanedioic acid

Formula

C7 H12 O5

Formal charge

0

Molecular weight

176.167 Da

SMILES

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

IUPAC InChI

InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t7-/m0/s1

IUPAC InChI key

BITYXLXUCSKTJS-ZETCQYMHSA-N
VPM

wwPDB Information

Atom count

24 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-03-04

Last modified at

2014-08-15

Status

Released

Obsoleted

Not Assigned