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- ChemComp-WHN: 4-hydroxy-6-[2-(naphthalen-1-yl)ethyl]-2H-pyran-2-one -

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Basic information

EntryDatabase: PDB chemical components / ID: WHN
NameName: 4-hydroxy-6-[2-(naphthalen-1-yl)ethyl]-2H-pyran-2-one

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Chemical information

Composition
Formula: C17H14O3 / Number of atoms: 34 / Formula weight: 266.291 / Formal charge: 0
Others

7fzr

Type: non-polymer / PDB classification: HETAIN / Three letter code: WHN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FZR
History
Create componentMay 12, 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 12.01OC=1C=C(CCc2cccc3ccccc32)OC(=O)C=1
CACTVS 3.385OC1=CC(=O)OC(=C1)CCc2cccc3ccccc23
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cccc2CCC3=CC(=CC(=O)O3)O

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SMILES CANONICAL

CACTVS 3.385OC1=CC(=O)OC(=C1)CCc2cccc3ccccc23
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cccc2CCC3=CC(=CC(=O)O3)O

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InChI

InChI 1.06InChI=1S/C17H14O3/c18-14-10-15(20-17(19)11-14)9-8-13-6-3-5-12-4-1-2-7-16(12)13/h1-7,10-11,18H,8-9H2

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InChIKey

InChI 1.06UGHZLTCNBUVNBE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-hydroxy-6-[2-(naphthalen-1-yl)ethyl]-2H-pyran-2-one
OpenEye OEToolkits 2.0.76-(2-naphthalen-1-ylethyl)-4-oxidanyl-pyran-2-one

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PDB entries

Showing all 1 items

PDB-7fzr:
Crystal Structure of human FABP4 in complex with 4-hydroxy-6-(2-naphthalen-1-ylethyl)pyran-2-one, i.e. SMILES c1ccc2c(c1)c(ccc2)CCC1=CC(=CC(=O)O1)O with IC50=0.183 microM

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