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- ChemComp-VFV: N-[(1R)-1-(3,4'-difluorobiphenyl-4-yl)-2-(1H-imidazol-1-yl)ethyl]... -

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Basic information

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

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Chemical information

Composition
Formula: C32H23F2N5O2 / Number of atoms: 64 / Formula weight: 547.554 / Formal charge: 0
Others

4g7g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VFV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4G7G
History
Create componentAug 1, 2012
Initial releaseJul 24, 2013
External linksUniChem / ChemSpider / BindingDB / Brenda / 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 12.01Fc1ccc(cc1)c2ccc(c(F)c2)C(NC(=O)c5ccc(c3nnc(o3)c4ccccc4)cc5)Cn6ccnc6
CACTVS 3.370Fc1ccc(cc1)c2ccc([CH](Cn3ccnc3)NC(=O)c4ccc(cc4)c5oc(nn5)c6ccccc6)c(F)c2
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2nnc(o2)c3ccc(cc3)C(=O)NC(Cn4ccnc4)c5ccc(cc5F)c6ccc(cc6)F

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SMILES CANONICAL

CACTVS 3.370Fc1ccc(cc1)c2ccc([C@H](Cn3ccnc3)NC(=O)c4ccc(cc4)c5oc(nn5)c6ccccc6)c(F)c2
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2nnc(o2)c3ccc(cc3)C(=O)N[C@@H](Cn4ccnc4)c5ccc(cc5F)c6ccc(cc6)F

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InChI

InChI 1.03InChI=1S/C32H23F2N5O2/c33-26-13-10-21(11-14-26)25-12-15-27(28(34)18-25)29(19-39-17-16-35-20-39)36-30(40)22-6-8-24(9-7-22)32-38-37-31(41-32)23-4-2-1-3-5-23/h1-18,20,29H,19H2,(H,36,40)/t29-/m0/s1

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InChIKey

InChI 1.03YTJXXDVLDUKYHV-LJAQVGFWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1R)-1-(3,4'-difluorobiphenyl-4-yl)-2-(1H-imidazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
OpenEye OEToolkits 1.7.6N-[(1R)-1-[2-fluoranyl-4-(4-fluorophenyl)phenyl]-2-imidazol-1-yl-ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide

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PDB entries

Showing all 3 items

PDB-4g7g:
Sterol 14-alpha demethylase (CYP51) from Trypanosoma brucei in complex with the VNI derivative (R)-N-(1-(3,4'-difluorobiphenyl-4-yl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide [VNI/VNF (VFV)]

PDB-4uhi:
HUMAN STEROL 14-ALPHA DEMETHYLASE (CYP51) IN COMPLEX WITH VFV IN C121 SPACE GROUP

PDB-4uhl:
HUMAN STEROL 14-ALPHA DEMETHYLASE (CYP51) IN COMPLEX WITH VFV IN P1 SPACE GROUP

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