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- ChemComp-6D8: VT-464 -

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Basic information

EntryDatabase: PDB chemical components / ID: 6D8
NameName: vt-464
Synonyms: (1S)-1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-(2H-1,2,3-triazol-4-yl)propan-1-ol

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Chemical information

Composition
Formula: C18H17F4N3O3 / Number of atoms: 45 / Formula weight: 399.339 / Formal charge: 0
Others

5irv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6D8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5IRV
History
Create componentMar 16, 2016
Other modificationMar 17, 2016
Initial releaseMar 15, 2017
Modify synonymsMar 13, 2021
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 12.01c2c(c(cc3cc(C(c1cnnn1)(C(C)C)O)ccc23)OC(F)F)OC(F)F
CACTVS 3.385CC(C)[C](O)(c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1)c3c[nH]nn3
OpenEye OEToolkits 2.0.4CC(C)C(c1ccc2cc(c(cc2c1)OC(F)F)OC(F)F)(c3c[nH]nn3)O

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@](O)(c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1)c3c[nH]nn3
OpenEye OEToolkits 2.0.4CC(C)[C@](c1ccc2cc(c(cc2c1)OC(F)F)OC(F)F)(c3c[nH]nn3)O

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InChI

InChI 1.03InChI=1S/C18H17F4N3O3/c1-9(2)18(26,15-8-23-25-24-15)12-4-3-10-6-13(27-16(19)20)14(28-17(21)22)7-11(10)5-12/h3-9,16-17,26H,1-2H3,(H,23,24,25)/t18-/m0/s1

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InChIKey

InChI 1.03ZBRAJOQFSNYJMF-SFHVURJKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S)-1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-(1H-1,2,3-triazol-4-yl)propan-1-ol
OpenEye OEToolkits 2.0.4(1~{S})-1-[6,7-bis[bis(fluoranyl)methoxy]naphthalen-2-yl]-2-methyl-1-(1~{H}-1,2,3-triazol-4-yl)propan-1-ol

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PDB entries

Showing all 1 items

PDB-5irv:
Human cytochrome P450 17A1 bound to inhibitor VT-464

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