Chemical Components in the PDB

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3HO : Summary

Code

3HO

One-letter code

X

Molecule name

(3S)-3-hydroxyoctanoic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 (3S)-3-hydroxyoctanoic acid
OpenEye OEToolkits 1.5.0 (3S)-3-hydroxyoctanoic acid

Formula

C8 H16 O3

Formal charge

0

Molecular weight

160.211 Da

SMILES

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

IUPAC InChI

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

IUPAC InChI key

NDPLAKGOSZHTPH-ZETCQYMHSA-N
3HO

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

2008-11-05

Last modified at

2012-04-27

Status

Released

Obsoleted

Not Assigned