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- ChemComp-3KY: 6-[(4,4-dimethylcyclohexyl)methyl]-4-hydroxy-3-phenylpyridin-2(1H)-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 3KY
NameName: 6-[(4,4-dimethylcyclohexyl)methyl]-4-hydroxy-3-phenylpyridin-2(1H)-one

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Chemical information

Composition
Formula: C20H25NO2 / Number of atoms: 48 / Formula weight: 311.418 / Formal charge: 0
Others

4r9s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3KY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4R9S
History
Create componentSep 10, 2014
Initial releaseJan 21, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01O=C2C(c1ccccc1)=C(O)C=C(N2)CC3CCC(C)(C)CC3
CACTVS 3.385CC1(C)CCC(CC1)CC2=CC(=C(C(=O)N2)c3ccccc3)O
OpenEye OEToolkits 1.7.6CC1(CCC(CC1)CC2=CC(=C(C(=O)N2)c3ccccc3)O)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)CCC(CC1)CC2=CC(=C(C(=O)N2)c3ccccc3)O
OpenEye OEToolkits 1.7.6CC1(CCC(CC1)CC2=CC(=C(C(=O)N2)c3ccccc3)O)C

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InChI

InChI 1.03InChI=1S/C20H25NO2/c1-20(2)10-8-14(9-11-20)12-16-13-17(22)18(19(23)21-16)15-6-4-3-5-7-15/h3-7,13-14H,8-12H2,1-2H3,(H2,21,22,23)

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InChIKey

InChI 1.03WKDRRKVUJLNFSR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-[(4,4-dimethylcyclohexyl)methyl]-4-hydroxy-3-phenylpyridin-2(1H)-one
OpenEye OEToolkits 1.7.66-[(4,4-dimethylcyclohexyl)methyl]-4-oxidanyl-3-phenyl-1H-pyridin-2-one

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PDB entries

Showing all 3 items

PDB-4r9s:
Mycobacterium tuberculosis InhA bound to NITD-916

PDB-7u0m:
Crystal structure of a enoyl-[acyl-carrier-protein] reductase (InhA) from Mycobacterium abscessus bound to NAD and NITD-916

PDB-7u0o:
Crystal structure of an enoyl-[acyl-carrier-protein] reductase InhA from Mycobacterium fortuitum bound to NAD and NITD-916

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