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- ChemComp-MWR: 1-[(4-chloro-3-phenoxyphenyl)methyl]-4-hydroxypyridin-2(1H)-one -

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Basic information

EntryDatabase: PDB chemical components / ID: MWR
NameName: 1-[(4-chloro-3-phenoxyphenyl)methyl]-4-hydroxypyridin-2(1H)-one

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Chemical information

Composition
Formula: C18H14ClNO3 / Number of atoms: 37 / Formula weight: 327.762 / Formal charge: 0
Others

7fwg

Type: non-polymer / PDB classification: HETAIN / Three letter code: MWR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FWG
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(cc1Oc1ccccc1)CN1C=CC(O)=CC1=O
CACTVS 3.385OC1=CC(=O)N(Cc2ccc(Cl)c(Oc3ccccc3)c2)C=C1
OpenEye OEToolkits 2.0.7c1ccc(cc1)Oc2cc(ccc2Cl)CN3C=CC(=CC3=O)O

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SMILES CANONICAL

CACTVS 3.385OC1=CC(=O)N(Cc2ccc(Cl)c(Oc3ccccc3)c2)C=C1
OpenEye OEToolkits 2.0.7c1ccc(cc1)Oc2cc(ccc2Cl)CN3C=CC(=CC3=O)O

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InChI

InChI 1.06InChI=1S/C18H14ClNO3/c19-16-7-6-13(12-20-9-8-14(21)11-18(20)22)10-17(16)23-15-4-2-1-3-5-15/h1-11,21H,12H2

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InChIKey

InChI 1.06LXDAHZFNSUJXEJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(4-chloro-3-phenoxyphenyl)methyl]-4-hydroxypyridin-2(1H)-one
OpenEye OEToolkits 2.0.71-[(4-chloranyl-3-phenoxy-phenyl)methyl]-4-oxidanyl-pyridin-2-one

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PDB entries

Showing all 1 items

PDB-7fwg:
Crystal Structure of human FABP4 in complex with 1-[(4-chloro-3-phenoxyphenyl)methyl]-4-hydroxypyridin-2-one, i.e. SMILES c1(cc(c(cc1)Cl)Oc1ccccc1)CN1C(=O)C=C(C=C1)O with IC50=0.319 microM

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