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- ChemComp-84S: N-(6-{difluoro[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-a]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 84S
NameName: N-(6-{difluoro[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}imidazo[1,2-b]pyridazin-2-yl)cyclopropanecarboxamide

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Chemical information

Composition
Formula: C21H17F2N9O / Number of atoms: 50 / Formula weight: 449.416 / Formal charge: 0
Others

5uaf
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 84S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5UAF
History
Create componentDec 24, 2016
Initial releaseFeb 12, 2020
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01c1(cnn(C)c1)c6cn5c(nnc5C(c4ccc2n(cc(n2)NC(=O)C3CC3)n4)(F)F)cc6
CACTVS 3.385Cn1cc(cn1)c2ccc3nnc(n3c2)C(F)(F)c4ccc5nc(NC(=O)C6CC6)cn5n4
OpenEye OEToolkits 2.0.6Cn1cc(cn1)c2ccc3nnc(n3c2)C(c4ccc5nc(cn5n4)NC(=O)C6CC6)(F)F

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SMILES CANONICAL

CACTVS 3.385Cn1cc(cn1)c2ccc3nnc(n3c2)C(F)(F)c4ccc5nc(NC(=O)C6CC6)cn5n4
OpenEye OEToolkits 2.0.6Cn1cc(cn1)c2ccc3nnc(n3c2)C(c4ccc5nc(cn5n4)NC(=O)C6CC6)(F)F

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InChI

InChI 1.03InChI=1S/C21H17F2N9O/c1-30-9-14(8-24-30)13-4-6-18-27-28-20(31(18)10-13)21(22,23)15-5-7-17-25-16(11-32(17)29-15)26-19(33)12-2-3-12/h4-12H,2-3H2,1H3,(H,26,33)

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InChIKey

InChI 1.03RLLSEIXUTRQGNA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(6-{difluoro[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}imidazo[1,2-b]pyridazin-2-yl)cyclopropanecarboxamide
OpenEye OEToolkits 2.0.6~{N}-[6-[bis(fluoranyl)-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide

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PDB-6ubw:
MET Tyrosine Kinase Inhibition Enhances the Antitumor Efficacy of an HGF Antibody

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