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- ChemComp-07F: 5-benzyl-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)p... -

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Basic information

EntryDatabase: PDB chemical components / ID: 07F
NameName: 5-benzyl-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4(3H)-one

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Chemical information

Composition
Formula: C26H23FN2O2 / Number of atoms: 54 / Formula weight: 414.471 / Formal charge: 0
Others

7n2a

Type: non-polymer / PDB classification: HETAIN / Three letter code: 07F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7N2A
History
Create componentJun 4, 2021
Initial releaseAug 25, 2021
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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 12.01Fc1cccc(C2=NC(C)=C(Cc3ccccc3)C(=O)N2CCc2ccccc2)c1O
CACTVS 3.385CC1=C(Cc2ccccc2)C(=O)N(CCc3ccccc3)C(=N1)c4cccc(F)c4O
OpenEye OEToolkits 2.0.7CC1=C(C(=O)N(C(=N1)c2cccc(c2O)F)CCc3ccccc3)Cc4ccccc4

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SMILES CANONICAL

CACTVS 3.385CC1=C(Cc2ccccc2)C(=O)N(CCc3ccccc3)C(=N1)c4cccc(F)c4O
OpenEye OEToolkits 2.0.7CC1=C(C(=O)N(C(=N1)c2cccc(c2O)F)CCc3ccccc3)Cc4ccccc4

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InChI

InChI 1.03InChI=1S/C26H23FN2O2/c1-18-22(17-20-11-6-3-7-12-20)26(31)29(16-15-19-9-4-2-5-10-19)25(28-18)21-13-8-14-23(27)24(21)30/h2-14,30H,15-17H2,1H3

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InChIKey

InChI 1.03BFDADFMMNADXMI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-benzyl-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4(3H)-one
OpenEye OEToolkits 2.0.72-(3-fluoranyl-2-oxidanyl-phenyl)-6-methyl-3-(2-phenylethyl)-5-(phenylmethyl)pyrimidin-4-one

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PDB entries

Showing all 1 items

PDB-7n2a:
human PXR LBD bound to compound 2

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