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- ChemComp-VX2: N-cyclohexyl-3-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-b]p... -

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Basic information

EntryDatabase: PDB chemical components / ID: VX2
NameName: N-cyclohexyl-3-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-b]pyridazin-6-amine

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Chemical information

Composition
Formula: C18H18F3N5 / Number of atoms: 44 / Formula weight: 361.364 / Formal charge: 0
Others

3bgq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VX2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3BGQ
History
Create componentNov 28, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04FC(F)(F)c4cccc(c2nnc1ccc(nn12)NC3CCCCC3)c4
CACTVS 3.341FC(F)(F)c1cccc(c1)c2nnc3ccc(NC4CCCCC4)nn23
OpenEye OEToolkits 1.5.0c1cc(cc(c1)C(F)(F)F)c2nnc3n2nc(cc3)NC4CCCCC4

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SMILES CANONICAL

CACTVS 3.341FC(F)(F)c1cccc(c1)c2nnc3ccc(NC4CCCCC4)nn23
OpenEye OEToolkits 1.5.0c1cc(cc(c1)C(F)(F)F)c2nnc3n2nc(cc3)NC4CCCCC4

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InChI

InChI 1.03InChI=1S/C18H18F3N5/c19-18(20,21)13-6-4-5-12(11-13)17-24-23-16-10-9-15(25-26(16)17)22-14-7-2-1-3-8-14/h4-6,9-11,14H,1-3,7-8H2,(H,22,25)

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InChIKey

InChI 1.03XYYDXQCAYXOGQT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-cyclohexyl-3-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-b]pyridazin-6-amine
OpenEye OEToolkits 1.5.0N-cyclohexyl-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]pyridazin-6-amine

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PDB entries

Showing all 1 items

PDB-3bgq:
Human Pim-1 kinase in complex with an triazolo pyridazine inhibitor VX2

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