Chemical Components in the PDB

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X2X : Summary

Code

X2X

One-letter code

X

Molecule name

(2S)-2-hydroxy-2-methyl-3-oxobutanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-hydroxy-2-methyl-3-oxobutanoic acid
OpenEye OEToolkits 1.7.6 (2S)-2-methyl-2-oxidanyl-3-oxidanylidene-butanoic acid

Formula

C5 H8 O4

Formal charge

0

Molecular weight

132.115 Da

SMILES

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

IUPAC InChI

InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/t5-/m0/s1

IUPAC InChI key

NMDWGEGFJUBKLB-YFKPBYRVSA-N
X2X

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

2014-01-06

Last modified at

2014-01-17

Status

Released

Obsoleted

Not Assigned