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- ChemComp-3OC: (1R)-3-oxocyclohexanecarboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 3OC
NameName: (1R)-3-oxocyclohexanecarboxylic acid

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Chemical information

Composition
Formula: C7H10O3 / Number of atoms: 20 / Formula weight: 142.152 / Formal charge: 0
Others

3dzl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3OC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3DZL
History
Create componentAug 1, 2008
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / CompTox / 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)C1CC(=O)CCC1
CACTVS 3.341OC(=O)[CH]1CCCC(=O)C1
OpenEye OEToolkits 1.5.0C1CC(CC(=O)C1)C(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)[C@@H]1CCCC(=O)C1
OpenEye OEToolkits 1.5.0C1C[C@H](CC(=O)C1)C(=O)O

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InChI

InChI 1.03InChI=1S/C7H10O3/c8-6-3-1-2-5(4-6)7(9)10/h5H,1-4H2,(H,9,10)/t5-/m1/s1

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InChIKey

InChI 1.03WATQNARHYZXAGY-RXMQYKEDSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R)-3-oxocyclohexanecarboxylic acid
OpenEye OEToolkits 1.5.0(1R)-3-oxocyclohexane-1-carboxylic acid

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PDB entries

Showing all 1 items

PDB-3dzl:
Crystal structure of PhzA/B from Burkholderia cepacia R18194 in complex with (R)-3-oxocyclohexanecarboxylic acid

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