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- ChemComp-BHF: 2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE -

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Basic information

EntryDatabase: PDB chemical components / ID: BHF
NameName: 2-phenyl-4H-benzo[H]chromen-4-one / Synonyms: 7,8-BENZOFLAVONE; ALPHA-NAPHTHOFLAVONE

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Chemical information

Composition
Formula: C19H12O2 / Number of atoms: 33 / Formula weight: 272.297 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: BHF
History
Create componentJun 30, 2006
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04O=C1c4c(OC(=C1)c2ccccc2)c3ccccc3cc4
CACTVS 3.341O=C1C=C(Oc2c1ccc3ccccc23)c4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)C2=CC(=O)c3ccc4ccccc4c3O2

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SMILES CANONICAL

CACTVS 3.341O=C1C=C(Oc2c1ccc3ccccc23)c4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)C2=CC(=O)c3ccc4ccccc4c3O2

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InChI

InChI 1.03InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H

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InChIKey

InChI 1.03VFMMPHCGEFXGIP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-phenyl-4H-benzo[h]chromen-4-one
OpenEye OEToolkits 1.5.02-phenylbenzo[h]chromen-4-one

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PDB entries

Showing all 5 items

PDB-2hi4:
Crystal Structure of Human Microsomal P450 1A2 in complex with alpha-naphthoflavone

PDB-3pm0:
Structural Characterization of the Complex between Alpha-Naphthoflavone and Human Cytochrome P450 1B1 (CYP1B1)

PDB-4i8v:
Human Cytochrome P450 1A1 in complex with alpha-naphthoflavone

PDB-6oyu:
Structure of an ancestral-reconstructed cytochrome P450 1B1 with alpha-naphthoflavone

PDB-7vnh:
drosophlia AHR PAS-B domain bound by the antagonist alpha-naphthoflavone

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