Chemical Components in the PDB

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HOC : Summary

Code

HOC

One-letter code

X

Molecule name

(2S)-2-HYDROXYOCTANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-hydroxyoctanoic acid
OpenEye OEToolkits 1.5.0 (2S)-2-hydroxyoctanoic acid

Formula

C8 H16 O3

Formal charge

0

Molecular weight

160.211 Da

SMILES

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

IUPAC InChI

InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m0/s1

IUPAC InChI key

JKRDADVRIYVCCY-ZETCQYMHSA-N
HOC

wwPDB Information

Atom count

27 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-07-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned