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- ChemComp-VNT: N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethyl]-4-... -

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Basic information

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

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Chemical information

Composition
Formula: C25H18Cl2N6O2 / Number of atoms: 53 / Formula weight: 505.355 / Formal charge: 0
Others

4g3j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VNT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4G3J
History
Create componentAug 1, 2012
Other modificationJun 25, 2013
Initial releaseJul 17, 2013
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 12.01Clc1ccc(c(Cl)c1)C(NC(=O)c4ccc(c2nnc(o2)c3ccccc3)cc4)Cn5ncnc5
CACTVS 3.385Clc1ccc([CH](Cn2cncn2)NC(=O)c3ccc(cc3)c4oc(nn4)c5ccccc5)c(Cl)c1
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2nnc(o2)c3ccc(cc3)C(=O)NC(Cn4cncn4)c5ccc(cc5Cl)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccc([C@H](Cn2cncn2)NC(=O)c3ccc(cc3)c4oc(nn4)c5ccccc5)c(Cl)c1
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2nnc(o2)c3ccc(cc3)C(=O)N[C@@H](Cn4cncn4)c5ccc(cc5Cl)Cl

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InChI

InChI 1.03InChI=1S/C25H18Cl2N6O2/c26-19-10-11-20(21(27)12-19)22(13-33-15-28-14-29-33)30-23(34)16-6-8-18(9-7-16)25-32-31-24(35-25)17-4-2-1-3-5-17/h1-12,14-15,22H,13H2,(H,30,34)/t22-/m0/s1

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InChIKey

InChI 1.03KSMSKLCCSVEWDM-QFIPXVFZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
OpenEye OEToolkits 1.7.6N-[(1R)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide

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PDB entries

Showing all 1 items

PDB-4g3j:
Sterol 14-alpha demethylase (CYP51) from Trypanosoma brucei in complex with the VNI derivative (R)-N-(1-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide [R-VNI-triazole (VNT)]

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