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- ChemComp-BZ6: 4-(imidazol-1-ylmethyl)-3-(4-methoxyphenyl)-1-phenyl-pyrazole -

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Basic information

EntryDatabase: PDB chemical components / ID: BZ6
NameName: 4-(imidazol-1-ylmethyl)-3-(4-methoxyphenyl)-1-phenyl-pyrazole

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Chemical information

Composition
Formula: C20H18N4O / Number of atoms: 43 / Formula weight: 330.383 / Formal charge: 0
Others

5op9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BZ6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OP9
History
Create componentAug 9, 2017
Initial releaseMar 28, 2018
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

CACTVS 3.385COc1ccc(cc1)c2nn(cc2Cn3ccnc3)c4ccccc4
OpenEye OEToolkits 2.0.6COc1ccc(cc1)c2c(cn(n2)c3ccccc3)Cn4ccnc4

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)c2nn(cc2Cn3ccnc3)c4ccccc4
OpenEye OEToolkits 2.0.6COc1ccc(cc1)c2c(cn(n2)c3ccccc3)Cn4ccnc4

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InChI

InChI 1.03InChI=1S/C20H18N4O/c1-25-19-9-7-16(8-10-19)20-17(13-23-12-11-21-15-23)14-24(22-20)18-5-3-2-4-6-18/h2-12,14-15H,13H2,1H3

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InChIKey

InChI 1.03CZOCKHTYPCJURT-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-(imidazol-1-ylmethyl)-3-(4-methoxyphenyl)-1-phenyl-pyrazole

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PDB entries

Showing all 1 items

PDB-5op9:
The crystal structure of P450 CYP121 in complex with lead compound 7e

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