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- ChemComp-O9U: 1-[(5-chloro[1,1'-biphenyl]-2-yl)methyl]-4-hydroxy-5,6-dihydropyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: O9U
NameName: 1-[(5-chloro[1,1'-biphenyl]-2-yl)methyl]-4-hydroxy-5,6-dihydropyridin-2(1H)-one

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Chemical information

Composition
Formula: C18H16ClNO2 / Number of atoms: 38 / Formula weight: 313.778 / Formal charge: 0
Others

7fwm

Type: non-polymer / PDB classification: HETAIN / Three letter code: O9U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FWM
History
Create componentMay 5, 2023
Initial releaseJun 14, 2023
External linksUniChem / ChemSpider / 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 12.01Clc1ccc(CN2CCC(O)=CC2=O)c(c1)c1ccccc1
CACTVS 3.385OC1=CC(=O)N(CC1)Cc2ccc(Cl)cc2c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2cc(ccc2CN3CCC(=CC3=O)O)Cl

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SMILES CANONICAL

CACTVS 3.385OC1=CC(=O)N(CC1)Cc2ccc(Cl)cc2c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2cc(ccc2CN3CCC(=CC3=O)O)Cl

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InChI

InChI 1.06InChI=1S/C18H16ClNO2/c19-15-7-6-14(12-20-9-8-16(21)11-18(20)22)17(10-15)13-4-2-1-3-5-13/h1-7,10-11,21H,8-9,12H2

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InChIKey

InChI 1.06KDZNNGBVIZWMEE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(5-chloro[1,1'-biphenyl]-2-yl)methyl]-4-hydroxy-5,6-dihydropyridin-2(1H)-one
OpenEye OEToolkits 2.0.71-[(4-chloranyl-2-phenyl-phenyl)methyl]-4-oxidanyl-2,3-dihydropyridin-6-one

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PDB entries

Showing all 1 items

PDB-7fwm:
Crystal Structure of human FABP4 binding site mutated to that of FABP3 in complex with 1-[(4-chloro-2-phenylphenyl)methyl]-4-hydroxypyridin-2-one, i.e. SMILES C1(=CC(=O)N(C=C1)Cc1ccc(cc1c1ccccc1)Cl)O with IC50=2.3 microM

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