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- ChemComp-K76: (2E)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}... -

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Basic information

EntryDatabase: PDB chemical components / ID: K76
NameName: (2E)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one

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Chemical information

Composition
Formula: C16H10F8N4O / Number of atoms: 39 / Formula weight: 426.264 / Formal charge: 0
Others

4wvf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K76 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WVF
History
Create componentNov 7, 2014
Initial releaseJul 15, 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 12.01O=C(\C=C/n1nc(nc1)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)N3CC(F)(F)C3
CACTVS 3.385FC1(F)CN(C1)C(=O)C=Cn2cnc(n2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 1.9.2c1c(cc(cc1C(F)(F)F)C(F)(F)F)c2ncn(n2)C=CC(=O)N3CC(C3)(F)F

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SMILES CANONICAL

CACTVS 3.385FC1(F)CN(C1)C(=O)\C=C\n2cnc(n2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 1.9.2c1c(cc(cc1C(F)(F)F)C(F)(F)F)c2ncn(n2)C=CC(=O)N3CC(C3)(F)F

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InChI

InChI 1.03InChI=1S/C16H10F8N4O/c17-14(18)6-27(7-14)12(29)1-2-28-8-25-13(26-28)9-3-10(15(19,20)21)5-11(4-9)16(22,23)24/h1-5,8H,6-7H2/b2-1+

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InChIKey

InChI 1.03JCHAWRDHMUSLMM-OWOJBTEDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
OpenEye OEToolkits 1.9.21-[3,3-bis(fluoranyl)azetidin-1-yl]-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one

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PDB entries

Showing all 1 items

PDB-4wvf:
Crystal structure of KPT276 in complex with CRM1-Ran-RanBP1

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