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- ChemComp-6XE: 6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6XE
NameName: 6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline

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Chemical information

Composition
Formula: C20H13FN6 / Number of atoms: 40 / Formula weight: 356.356 / Formal charge: 0
Others

3zbx

Type: non-polymer / PDB classification: HETAIN / Three letter code: 6XE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZBX
History
Create componentNov 13, 2012
Initial releaseNov 27, 2013
Modify descriptorSep 5, 2014
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 12.01Fc5ccc(c1nn2c(nnc2nc1)Cc4cc3cccnc3cc4)cc5
CACTVS 3.385Fc1ccc(cc1)c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2
OpenEye OEToolkits 1.9.2c1cc2cc(ccc2nc1)Cc3nnc4n3nc(cn4)c5ccc(cc5)F

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SMILES CANONICAL

CACTVS 3.385Fc1ccc(cc1)c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2
OpenEye OEToolkits 1.9.2c1cc2cc(ccc2nc1)Cc3nnc4n3nc(cn4)c5ccc(cc5)F

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InChI

InChI 1.03InChI=1S/C20H13FN6/c21-16-6-4-14(5-7-16)18-12-23-20-25-24-19(27(20)26-18)11-13-3-8-17-15(10-13)2-1-9-22-17/h1-10,12H,11H2

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InChIKey

InChI 1.03KKIVWQQSFDGQSG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-{[6-(4-fluorophenyl)[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl}quinoline
OpenEye OEToolkits 1.9.26-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline

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PDB entries

Showing all 1 items

PDB-3zbx:
X-ray Structure of c-Met kinase in complex with inhibitor 6-((6-(4- fluorophenyl)-(1,2,4)triazolo(4,3-b)(1,2,4)triazin-3-yl)methyl) quinoline.

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