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- ChemComp-DBE: bis(4-hydroxyphenyl)methanone -

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Basic information

EntryDatabase: PDB chemical components / ID: DBE
NameName: bis(4-hydroxyphenyl)methanone

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Chemical information

Composition
Formula: C13H10O3 / Number of atoms: 26 / Formula weight: 214.217 / Formal charge: 0
Others

2vku

Type: non-polymer / Three letter code: DBE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VKU
History
Create componentDec 29, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / KEGG_Ligand / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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=C(c1ccc(O)cc1)c2ccc(O)cc2
CACTVS 3.341Oc1ccc(cc1)C(=O)c2ccc(O)cc2
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)c2ccc(cc2)O)O

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SMILES CANONICAL

CACTVS 3.341Oc1ccc(cc1)C(=O)c2ccc(O)cc2
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)c2ccc(cc2)O)O

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InChI

InChI 1.03InChI=1S/C13H10O3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,14-15H

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InChIKey

InChI 1.03RXNYJUSEXLAVNQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04bis(4-hydroxyphenyl)methanone
OpenEye OEToolkits 1.5.0bis(4-hydroxyphenyl)methanone

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PDB entries

Showing all 1 items

PDB-2vku:
4,4'-Dihydroxybenzophenone Mimics Sterol Substrate in the Binding Site of Sterol 14alpha-Demethylase (CYP51) in the X-ray Structure of the Complex

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