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- ChemComp-VNF: 4'-chloro-N-[(1R)-2-(1H-imidazol-1-yl)-1-phenylethyl]biphenyl-4-c... -

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Basic information

EntryDatabase: PDB chemical components / ID: VNF
NameName: 4'-chloro-N-[(1R)-2-(1H-imidazol-1-yl)-1-phenylethyl]biphenyl-4-carboxamide

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Chemical information

Composition
Formula: C24H20ClN3O / Number of atoms: 49 / Formula weight: 401.888 / Formal charge: 0
Others

3ksw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VNF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KSW
History
Create componentNov 24, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 3.352Clc1ccc(cc1)c2ccc(cc2)C(=O)N[CH](Cn3ccnc3)c4ccccc4
OpenEye OEToolkits 1.7.0c1ccc(cc1)C(Cn2ccnc2)NC(=O)c3ccc(cc3)c4ccc(cc4)Cl

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SMILES CANONICAL

CACTVS 3.352Clc1ccc(cc1)c2ccc(cc2)C(=O)N[C@@H](Cn3ccnc3)c4ccccc4
OpenEye OEToolkits 1.7.0c1ccc(cc1)[C@H](Cn2ccnc2)NC(=O)c3ccc(cc3)c4ccc(cc4)Cl

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InChI

InChI 1.03InChI=1S/C24H20ClN3O/c25-22-12-10-19(11-13-22)18-6-8-21(9-7-18)24(29)27-23(16-28-15-14-26-17-28)20-4-2-1-3-5-20/h1-15,17,23H,16H2,(H,27,29)/t23-/m0/s1

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InChIKey

InChI 1.03CIFIVCCKVZFJFT-QHCPKHFHSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.14-(4-chlorophenyl)-N-[(1R)-2-imidazol-1-yl-1-phenyl-ethyl]benzamide

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PDB entries

Showing all 1 items

PDB-3ksw:
Crystal structure of sterol 14alpha-demethylase (CYP51) from Trypanosoma cruzi in complex with an inhibitor VNF ((4-(4-chlorophenyl)-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]benzamide)

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