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- ChemComp-43H: [1-(biphenyl-3-yl)-5-hydroxy-4-oxo-1,4-dihydropyridin-3-yl]boroni... -

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Basic information

EntryDatabase: PDB chemical components / ID: 43H
NameName: [1-(biphenyl-3-yl)-5-hydroxy-4-oxo-1,4-dihydropyridin-3-yl]boronic acid

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Chemical information

Composition
Formula: C17H14BNO4 / Number of atoms: 37 / Formula weight: 307.108 / Formal charge: 0
Others

4xud

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 43H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XUD
History
Create componentJan 26, 2015
Initial releaseApr 15, 2015
External linksUniChem / ChemSpider / BindingDB / 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)B(O)O
CACTVS 3.385OB(O)C1=CN(C=C(O)C1=O)c2cccc(c2)c3ccccc3
OpenEye OEToolkits 1.9.2B(C1=CN(C=C(C1=O)O)c2cccc(c2)c3ccccc3)(O)O

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SMILES CANONICAL

CACTVS 3.385OB(O)C1=CN(C=C(O)C1=O)c2cccc(c2)c3ccccc3
OpenEye OEToolkits 1.9.2B(C1=CN(C=C(C1=O)O)c2cccc(c2)c3ccccc3)(O)O

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InChI

InChI 1.03InChI=1S/C17H14BNO4/c20-16-11-19(10-15(17(16)21)18(22)23)14-8-4-7-13(9-14)12-5-2-1-3-6-12/h1-11,20,22-23H

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InChIKey

InChI 1.03RJVMGRMKRJSOAH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[1-(biphenyl-3-yl)-5-hydroxy-4-oxo-1,4-dihydropyridin-3-yl]boronic acid
OpenEye OEToolkits 1.9.2[5-oxidanyl-4-oxidanylidene-1-(3-phenylphenyl)pyridin-3-yl]boronic acid

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PDB entries

Showing all 1 items

PDB-4xud:
Synthesis and evaluation of heterocyclic catechol mimics as inhibitors of catechol-O-methyltransferase (COMT): Structure with Cmpd32 ([1-(biphenyl-3-yl)-5-hydroxy-4-oxo-1,4-dihydropyridin-3-yl]boronic acid)

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