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- ChemComp-HOC: (2S)-2-HYDROXYOCTANOIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: HOC
NameName: (2S)-2-hydroxyoctanoic acid

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Chemical information

Composition
Formula: C8H16O3 / Number of atoms: 27 / Formula weight: 160.211 / Formal charge: 0
Others

2a85

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HOC / Model coordinates PDB-ID: 2A85
History
Create componentJul 19, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / DrugBank / Nikkaji / PubChem / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(O)C(O)CCCCCC
CACTVS 3.341CCCCCC[CH](O)C(O)=O
OpenEye OEToolkits 1.5.0CCCCCCC(C(=O)O)O

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SMILES CANONICAL

CACTVS 3.341CCCCCC[C@H](O)C(O)=O
OpenEye OEToolkits 1.5.0CCCCCC[C@@H](C(=O)O)O

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InChI

InChI 1.03InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m0/s1

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InChIKey

InChI 1.03JKRDADVRIYVCCY-ZETCQYMHSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-2a85:
Crystal Structure of the G81A mutant of the Active Chimera of (S)-Mandelate Dehydrogenase in complex with its substrate 2-hydroxyoctanoate

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