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- ChemComp-VT1: (R)-2-(2,4-Difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-(5... -

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Basic information

EntryDatabase: PDB chemical components / ID: VT1
NameName: (R)-2-(2,4-Difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-(5-(4-(2,2,2-trifluoroethoxy)phenyl)pyridin-2-yl)propan-2-ol

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Chemical information

Composition
Formula: C23H16F7N5O2 / Number of atoms: 53 / Formula weight: 527.394 / Formal charge: 0
Others

5ajr

Type: non-polymer / PDB classification: HETAIN / Three letter code: VT1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AJR
History
Create componentFeb 26, 2015
Initial releaseDec 2, 2015
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 12.01FC(F)(F)COc1ccc(cc1)c2ccc(nc2)C(F)(F)C(O)(c3ccc(F)cc3F)Cn4nnnc4
CACTVS 3.385O[C](Cn1cnnn1)(c2ccc(F)cc2F)C(F)(F)c3ccc(cn3)c4ccc(OCC(F)(F)F)cc4
OpenEye OEToolkits 1.7.6c1cc(ccc1c2ccc(nc2)C(C(Cn3cnnn3)(c4ccc(cc4F)F)O)(F)F)OCC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385O[C@@](Cn1cnnn1)(c2ccc(F)cc2F)C(F)(F)c3ccc(cn3)c4ccc(OCC(F)(F)F)cc4
OpenEye OEToolkits 1.7.6c1cc(ccc1c2ccc(nc2)C([C@](Cn3cnnn3)(c4ccc(cc4F)F)O)(F)F)OCC(F)(F)F

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InChI

InChI 1.03InChI=1S/C23H16F7N5O2/c24-16-4-7-18(19(25)9-16)21(36,11-35-13-32-33-34-35)23(29,30)20-8-3-15(10-31-20)14-1-5-17(6-2-14)37-12-22(26,27)28/h1-10,13,36H,11-12H2/t21-/m0/s1

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InChIKey

InChI 1.03IDUYJRXRDSPPRC-NRFANRHFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-{5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-yl}propan-2-ol
OpenEye OEToolkits 1.7.6(2R)-2-[2,4-bis(fluoranyl)phenyl]-1,1-bis(fluoranyl)-3-(1,2,3,4-tetrazol-1-yl)-1-[5-[4-[2,2,2-tris(fluoranyl)ethoxy]phenyl]pyridin-2-yl]propan-2-ol

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PDB entries

Showing all 4 items

PDB-5ajr:
Sterol 14-alpha demethylase (CYP51) from Trypanosoma cruzi in complex with the 1-tetrazole derivative VT-1161 ((R)-2-(2,4-Difluorophenyl)-1, 1-difluoro-3-(1H-tetrazol-1-yl)-1-(5-(4-(2,2,2-trifluoroethoxy)phenyl) pyridin-2-yl)propan-2-ol)

PDB-5tz1:
Crystal structure of sterol 14-alpha demethylase (CYP51) from Candida albicans in complex with the tetrazole-based antifungal drug candidate VT1161 (VT1)

PDB-5ul0:
S. CEREVISIAE CYP51 COMPLEXED WITH VT-1161

PDB-8ekt:
CYP51 from Acanthamoeba castellanii in complex with the tetrazole-based IND inhibitor VT-1161(VT1)

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