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- ChemComp-2YK: 6-[(2,5-dimethoxyphenyl)sulfanyl]-3-(1-methyl-1H-pyrazol-4-yl)[1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2YK
NameName: 6-[(2,5-dimethoxyphenyl)sulfanyl]-3-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazine

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Chemical information

Composition
Formula: C17H16N6O2S / Number of atoms: 42 / Formula weight: 368.413 / Formal charge: 0
Others

4py1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2YK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PY1
History
Create componentApr 16, 2014
Initial releaseSep 3, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / ZINC / 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 12.01n1nc3ccc(nn3c1c2cn(nc2)C)Sc4cc(OC)ccc4OC
CACTVS 3.385COc1ccc(OC)c(Sc2ccc3nnc(n3n2)c4cnn(C)c4)c1
OpenEye OEToolkits 1.7.6Cn1cc(cn1)c2nnc3n2nc(cc3)Sc4cc(ccc4OC)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(OC)c(Sc2ccc3nnc(n3n2)c4cnn(C)c4)c1
OpenEye OEToolkits 1.7.6Cn1cc(cn1)c2nnc3n2nc(cc3)Sc4cc(ccc4OC)OC

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InChI

InChI 1.03InChI=1S/C17H16N6O2S/c1-22-10-11(9-18-22)17-20-19-15-6-7-16(21-23(15)17)26-14-8-12(24-2)4-5-13(14)25-3/h4-10H,1-3H3

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InChIKey

InChI 1.03RAHGVIZTQAHVRX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-[(2,5-dimethoxyphenyl)sulfanyl]-3-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazine
OpenEye OEToolkits 1.7.66-(2,5-dimethoxyphenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine

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PDB entries

Showing all 1 items

PDB-4py1:
Crystal structure of Tyk2 in complex with compound 15, 6-((2,5-dimethoxyphenyl)thio)-3-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine

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