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- ChemComp-84P: N-(6-{[6-(1-methyl-1H-pyrazol-4-yl)-1H-benzotriazol-1-yl]methyl}i... -

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Basic information

EntryDatabase: PDB chemical components / ID: 84P
NameName: N-(6-{[6-(1-methyl-1H-pyrazol-4-yl)-1H-benzotriazol-1-yl]methyl}imidazo[1,2-b]pyridazin-2-yl)cyclopropanecarboxamide

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Chemical information

Composition
Formula: C21H19N9O / Number of atoms: 50 / Formula weight: 413.435 / Formal charge: 0
Others

5uad

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 84P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5UAD
History
Create componentDec 24, 2016
Initial releaseMay 31, 2017
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 12.01c1c(cn(C)n1)c6cc5n(Cc4ccc2n(cc(n2)NC(=O)C3CC3)n4)nnc5cc6
CACTVS 3.385Cn1cc(cn1)c2ccc3nnn(Cc4ccc5nc(NC(=O)C6CC6)cn5n4)c3c2
OpenEye OEToolkits 2.0.6Cn1cc(cn1)c2ccc3c(c2)n(nn3)Cc4ccc5nc(cn5n4)NC(=O)C6CC6

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SMILES CANONICAL

CACTVS 3.385Cn1cc(cn1)c2ccc3nnn(Cc4ccc5nc(NC(=O)C6CC6)cn5n4)c3c2
OpenEye OEToolkits 2.0.6Cn1cc(cn1)c2ccc3c(c2)n(nn3)Cc4ccc5nc(cn5n4)NC(=O)C6CC6

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InChI

InChI 1.03InChI=1S/C21H19N9O/c1-28-10-15(9-22-28)14-4-6-17-18(8-14)29(27-25-17)11-16-5-7-20-23-19(12-30(20)26-16)24-21(31)13-2-3-13/h4-10,12-13H,2-3,11H2,1H3,(H,24,31)

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InChIKey

InChI 1.03HQYWUQYKIZIEDW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(6-{[6-(1-methyl-1H-pyrazol-4-yl)-1H-benzotriazol-1-yl]methyl}imidazo[1,2-b]pyridazin-2-yl)cyclopropanecarboxamide
OpenEye OEToolkits 2.0.6~{N}-[6-[[6-(1-methylpyrazol-4-yl)benzotriazol-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide

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PDB entries

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PDB-5uad:
MET Tyrosine Kinase Inhibition Enhances the Antitumor Efficacy of an HGF Antibody

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