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- ChemComp-W9Z: 6-{(1S)-1-[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyri... -

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Basic information

EntryDatabase: PDB chemical components / ID: W9Z
NameName: 6-{(1S)-1-[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl}quinoline

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Chemical information

Composition
Formula: C20H17N7 / Number of atoms: 44 / Formula weight: 355.396 / Formal charge: 0
Others

3zc5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: W9Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZC5
History
Create componentNov 16, 2012
Initial releaseNov 27, 2013
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 12.01n1nc4ccc(nn4c1C(c3cc2cccnc2cc3)C)c5cn(nc5)C
CACTVS 3.370C[CH](c1ccc2ncccc2c1)c3nnc4ccc(nn34)c5cnn(C)c5
OpenEye OEToolkits 1.7.6CC(c1ccc2c(c1)cccn2)c3nnc4n3nc(cc4)c5cnn(c5)C

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SMILES CANONICAL

CACTVS 3.370C[C@@H](c1ccc2ncccc2c1)c3nnc4ccc(nn34)c5cnn(C)c5
OpenEye OEToolkits 1.7.6C[C@@H](c1ccc2c(c1)cccn2)c3nnc4n3nc(cc4)c5cnn(c5)C

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InChI

InChI 1.03InChI=1S/C20H17N7/c1-13(14-5-6-17-15(10-14)4-3-9-21-17)20-24-23-19-8-7-18(25-27(19)20)16-11-22-26(2)12-16/h3-13H,1-2H3/t13-/m0/s1

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InChIKey

InChI 1.03VQYHPUHKYSSEOB-ZDUSSCGKSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-{(1S)-1-[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl}quinoline
OpenEye OEToolkits 1.7.66-[(1S)-1-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline

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PDB entries

Showing all 1 items

PDB-3zc5:
X-ray Structure of c-Met kinase in complex with inhibitor (S)-6-(1-(6- (1-methyl-1H-pyrazol-4-yl)-(1,2,4)triazolo(4,3-b)pyridazin-3-yl)ethyl) quinoline.

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