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

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Basic information

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

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Chemical information

Composition
Formula: C28H19Cl2F4N5O3 / Number of atoms: 61 / Formula weight: 620.382 / Formal charge: 0
Others

6cr2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LFV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CR2
History
Create componentMar 19, 2018
Other modificationMar 30, 2018
Initial releaseJun 27, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01c5(ccc(c1oc(nn1)c4ccc(C(=O)NC(c2ccc(Cl)cc2Cl)Cn3ccnc3)cc4)c(c5)F)OCC(F)(F)F
CACTVS 3.385Fc1cc(OCC(F)(F)F)ccc1c2oc(nn2)c3ccc(cc3)C(=O)N[CH](Cn4ccnc4)c5ccc(Cl)cc5Cl
OpenEye OEToolkits 2.0.6c1cc(ccc1c2nnc(o2)c3ccc(cc3F)OCC(F)(F)F)C(=O)NC(Cn4ccnc4)c5ccc(cc5Cl)Cl

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SMILES CANONICAL

CACTVS 3.385Fc1cc(OCC(F)(F)F)ccc1c2oc(nn2)c3ccc(cc3)C(=O)N[C@@H](Cn4ccnc4)c5ccc(Cl)cc5Cl
OpenEye OEToolkits 2.0.6c1cc(ccc1c2nnc(o2)c3ccc(cc3F)OCC(F)(F)F)C(=O)N[C@@H](Cn4ccnc4)c5ccc(cc5Cl)Cl

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InChI

InChI 1.03InChI=1S/C28H19Cl2F4N5O3/c29-18-5-7-20(22(30)11-18)24(13-39-10-9-35-15-39)36-25(40)16-1-3-17(4-2-16)26-37-38-27(42-26)21-8-6-19(12-23(21)31)41-14-28(32,33)34/h1-12,15,24H,13-14H2,(H,36,40)/t24-/m0/s1

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InChIKey

InChI 1.03PFDAIZREODDAGQ-DEOSSOPVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl]-4-{5-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-oxadiazol-2-yl}benzamide
OpenEye OEToolkits 2.0.6~{N}-[(1~{R})-1-(2,4-dichlorophenyl)-2-imidazol-1-yl-ethyl]-4-[5-[2-fluoranyl-4-[2,2,2-tris(fluoranyl)ethoxy]phenyl]-1,3,4-oxadiazol-2-yl]benzamide

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PDB entries

Showing all 1 items

PDB-6cr2:
Crystal structure of sterol 14-alpha demethylase (CYP51B) from Aspergillus fumigatus in complex with the VNI derivative N-(1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-(2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl)-1,3,4-oxadiazol-2-yl)benzamide

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