Chemical Components in the PDB

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0A6 : Summary

Code

0A6

One-letter code

X

Molecule name

(3R)-4-ethoxy-3-hydroxy-4-oxobutanoic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 (3R)-4-ethoxy-3-hydroxy-4-oxobutanoic acid
OpenEye OEToolkits 1.5.0 (3R)-4-ethoxy-3-hydroxy-4-oxo-butanoic acid

Formula

C6 H10 O5

Formal charge

0

Molecular weight

162.141 Da

SMILES

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

IUPAC InChI

InChI=1S/C6H10O5/c1-2-11-6(10)4(7)3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)/t4-/m1/s1

IUPAC InChI key

FHHFKGGCXNOIAY-SCSAIBSYSA-N

Is part of

EP0
0A6

wwPDB Information

Atom count

21 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-11-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned