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- ChemComp-O1L: 1-[(2,4-dichlorophenyl)methyl]-4-hydroxy-3-[(2E)-3-phenylprop-2-e... -

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Basic information

EntryDatabase: PDB chemical components / ID: O1L
NameName: 1-[(2,4-dichlorophenyl)methyl]-4-hydroxy-3-[(2E)-3-phenylprop-2-en-1-yl]pyridin-2(1H)-one

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Chemical information

Composition
Formula: C21H17Cl2NO2 / Number of atoms: 43 / Formula weight: 386.271 / Formal charge: 0
Others

7fzv

Type: non-polymer / PDB classification: HETAIN / Three letter code: O1L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FZV
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(CN2C=CC(O)=C(C/C=C/c3ccccc3)C2=O)c(Cl)c1
CACTVS 3.385OC1=C(CC=Cc2ccccc2)C(=O)N(Cc3ccc(Cl)cc3Cl)C=C1
OpenEye OEToolkits 2.0.7c1ccc(cc1)C=CCC2=C(C=CN(C2=O)Cc3ccc(cc3Cl)Cl)O

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SMILES CANONICAL

CACTVS 3.385OC1=C(C\C=C\c2ccccc2)C(=O)N(Cc3ccc(Cl)cc3Cl)C=C1
OpenEye OEToolkits 2.0.7c1ccc(cc1)/C=C/CC2=C(C=CN(C2=O)Cc3ccc(cc3Cl)Cl)O

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InChI

InChI 1.06InChI=1S/C21H17Cl2NO2/c22-17-10-9-16(19(23)13-17)14-24-12-11-20(25)18(21(24)26)8-4-7-15-5-2-1-3-6-15/h1-7,9-13,25H,8,14H2/b7-4+

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InChIKey

InChI 1.06WFRAUCNBSDLATB-QPJJXVBHSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(2,4-dichlorophenyl)methyl]-4-hydroxy-3-[(2E)-3-phenylprop-2-en-1-yl]pyridin-2(1H)-one
OpenEye OEToolkits 2.0.71-[(2,4-dichlorophenyl)methyl]-4-oxidanyl-3-[(~{E})-3-phenylprop-2-enyl]pyridin-2-one

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PDB entries

Showing all 1 items

PDB-7fzv:
Crystal Structure of human FABP4 in complex with 1-[(2,4-dichlorophenyl)methyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enyl]pyridin-2-one, i.e. SMILES C1(=C(C=CN(C1=O)Cc1c(cc(cc1)Cl)Cl)O)C/C=C/c1ccccc1 with IC50=0.557 microM

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