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- ChemComp-0XV: (4-hydroxy-3,5-dimethylphenyl)(2-methyl-1-benzofuran-3-yl)methanone -

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Basic information

EntryDatabase: PDB chemical components / ID: 0XV
NameName: (4-hydroxy-3,5-dimethylphenyl)(2-methyl-1-benzofuran-3-yl)methanone

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Chemical information

Composition
Formula: C18H16O3 / Number of atoms: 37 / Formula weight: 280.318 / Formal charge: 0
Others

4gqs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0XV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4GQS
History
Create componentSep 5, 2012
Initial releaseNov 9, 2012
External linksUniChem / ChemSpider / PubChem / 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 12.01O=C(c1c2ccccc2oc1C)c3cc(c(O)c(c3)C)C
CACTVS 3.370Cc1oc2ccccc2c1C(=O)c3cc(C)c(O)c(C)c3
OpenEye OEToolkits 1.7.6Cc1cc(cc(c1O)C)C(=O)c2c(oc3c2cccc3)C

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SMILES CANONICAL

CACTVS 3.370Cc1oc2ccccc2c1C(=O)c3cc(C)c(O)c(C)c3
OpenEye OEToolkits 1.7.6Cc1cc(cc(c1O)C)C(=O)c2c(oc3c2cccc3)C

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InChI

InChI 1.03InChI=1S/C18H16O3/c1-10-8-13(9-11(2)17(10)19)18(20)16-12(3)21-15-7-5-4-6-14(15)16/h4-9,19H,1-3H3

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InChIKey

InChI 1.03CIXADHNQIHMLIL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4-hydroxy-3,5-dimethylphenyl)(2-methyl-1-benzofuran-3-yl)methanone
OpenEye OEToolkits 1.7.6(3,5-dimethyl-4-oxidanyl-phenyl)-(2-methyl-1-benzofuran-3-yl)methanone

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PDB entries

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PDB-4gqs:
Structure of Human Microsomal Cytochrome P450 (CYP) 2C19

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