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- ChemComp-43G: 1-(biphenyl-3-yl)-3-hydroxypyridin-4(1H)-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 43G
NameName: 1-(biphenyl-3-yl)-3-hydroxypyridin-4(1H)-one

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Chemical information

Composition
Formula: C17H13NO2 / Number of atoms: 33 / Formula weight: 263.291 / Formal charge: 0
Others

4xuc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 43G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XUC
History
Create componentJan 26, 2015
Initial releaseApr 15, 2015
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / PubChem_TPharma / 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=C3C=CN(c2cccc(c1ccccc1)c2)C=C3O
CACTVS 3.385OC1=CN(C=CC1=O)c2cccc(c2)c3ccccc3
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2cccc(c2)N3C=CC(=O)C(=C3)O

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SMILES CANONICAL

CACTVS 3.385OC1=CN(C=CC1=O)c2cccc(c2)c3ccccc3
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2cccc(c2)N3C=CC(=O)C(=C3)O

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InChI

InChI 1.03InChI=1S/C17H13NO2/c19-16-9-10-18(12-17(16)20)15-8-4-7-14(11-15)13-5-2-1-3-6-13/h1-12,20H

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InChIKey

InChI 1.03IAMQYYMWXQPFDC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(biphenyl-3-yl)-3-hydroxypyridin-4(1H)-one
OpenEye OEToolkits 1.9.23-oxidanyl-1-(3-phenylphenyl)pyridin-4-one

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PDB entries

Showing all 1 items

PDB-4xuc:
Synthesis and evaluation of heterocyclic catechol mimics as inhibitors of catechol-O-methyltransferase (COMT): Structure with Cmpd18 (1-(biphenyl-3-yl)-3-hydroxypyridin-4(1H)-one)

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