Chemical Components in the PDB

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IPM : Summary

Code

IPM

One-letter code

X

Molecule name

3-ISOPROPYLMALIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R,3S)-2-hydroxy-3-(1-methylethyl)butanedioic acid
OpenEye OEToolkits 1.5.0 (2R,3S)-2-hydroxy-3-propan-2-yl-butanedioic acid

Formula

C7 H12 O5

Formal charge

0

Molecular weight

176.167 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(O)C(C(=O)O)C(C)C
SMILES CACTVS 3.341 CC(C)[CH]([CH](O)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C)C(C(C(=O)O)O)C(=O)O
Canonical SMILES CACTVS 3.341 CC(C)[C@@H]([C@@H](O)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)[C@@H]([C@H](C(=O)O)O)C(=O)O

IUPAC InChI

InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/t4-,5+/m0/s1

IUPAC InChI key

RNQHMTFBUSSBJQ-CRCLSJGQSA-N
IPM

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

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned