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- ChemComp-5QQ: 6-[bis(fluoranyl)-[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5QQ
NameName: 6-[bis(fluoranyl)-[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: C20H11F3N6 / Number of atoms: 40 / Formula weight: 392.337 / Formal charge: 0
Others

5eob

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5QQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EOB
History
Create componentNov 11, 2015
Initial releaseOct 19, 2016
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

CACTVS 3.385Fc1ccc(cc1)c2cnc3nnc(n3n2)C(F)(F)c4ccc5ncccc5c4
OpenEye OEToolkits 2.0.4c1cc2cc(ccc2nc1)C(c3nnc4n3nc(cn4)c5ccc(cc5)F)(F)F

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SMILES CANONICAL

CACTVS 3.385Fc1ccc(cc1)c2cnc3nnc(n3n2)C(F)(F)c4ccc5ncccc5c4
OpenEye OEToolkits 2.0.4c1cc2cc(ccc2nc1)C(c3nnc4n3nc(cn4)c5ccc(cc5)F)(F)F

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InChI

InChI 1.03InChI=1S/C20H11F3N6/c21-15-6-3-12(4-7-15)17-11-25-19-27-26-18(29(19)28-17)20(22,23)14-5-8-16-13(10-14)2-1-9-24-16/h1-11H

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InChIKey

InChI 1.03XQEJWZGYFBXKIF-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.46-[bis(fluoranyl)-[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-5eob:
Crystal structure of CMET in complex with novel inhibitor

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