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- ChemComp-VNI: N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl]-4-(5-ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: VNI
NameName: N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide

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Chemical information

Composition
Formula: C26H19Cl2N5O2 / Number of atoms: 54 / Formula weight: 504.367 / Formal charge: 0
Others

3gw9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VNI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3GW9
History
Create componentApr 1, 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

ACDLabs 10.04Clc1ccc(c(Cl)c1)C(NC(=O)c4ccc(c2nnc(o2)c3ccccc3)cc4)Cn5ccnc5
CACTVS 3.341Clc1ccc([CH](Cn2ccnc2)NC(=O)c3ccc(cc3)c4oc(nn4)c5ccccc5)c(Cl)c1
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2nnc(o2)c3ccc(cc3)C(=O)NC(Cn4ccnc4)c5ccc(cc5Cl)Cl

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SMILES CANONICAL

CACTVS 3.341Clc1ccc([C@H](Cn2ccnc2)NC(=O)c3ccc(cc3)c4oc(nn4)c5ccccc5)c(Cl)c1
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2nnc(o2)c3ccc(cc3)C(=O)N[C@@H](Cn4ccnc4)c5ccc(cc5Cl)Cl

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InChI

InChI 1.03InChI=1S/C26H19Cl2N5O2/c27-20-10-11-21(22(28)14-20)23(15-33-13-12-29-16-33)30-24(34)17-6-8-19(9-7-17)26-32-31-25(35-26)18-4-2-1-3-5-18/h1-14,16,23H,15H2,(H,30,34)/t23-/m0/s1

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InChIKey

InChI 1.03CJPLMXOWZZCYHJ-QHCPKHFHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
OpenEye OEToolkits 1.5.0N-[(1R)-1-(2,4-dichlorophenyl)-2-imidazol-1-yl-ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide

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PDB entries

Showing all 2 items

PDB-3gw9:
Crystal structure of sterol 14-alpha demethylase (CYP51) from Trypanosoma brucei bound to an inhibitor N-(1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-phenyl-1,3,4-oxaziazol-2-yl)benzamide

PDB-4uyl:
Crystal structure of sterol 14-alpha demethylase (CYP51B) from a pathogenic filamentous fungus Aspergillus fumigatus in complex with VNI

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