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- ChemComp-5U4: 3-azanyl-5-(2-methylphenyl)-7-(1-methylpyrazol-3-yl)-1~{H}-pyrazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5U4
NameName: 3-azanyl-5-(2-methylphenyl)-7-(1-methylpyrazol-3-yl)-1~{H}-pyrazolo[4,3-c]pyridin-4-one

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Chemical information

Composition
Formula: C17H16N6O / Number of atoms: 40 / Formula weight: 320.349 / Formal charge: 0
Others

5f20

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5U4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5F20
History
Create componentDec 2, 2015
Initial releaseJan 13, 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 3.385Cn1ccc(n1)C2=CN(C(=O)c3c(N)n[nH]c23)c4ccccc4C
OpenEye OEToolkits 2.0.4Cc1ccccc1N2C=C(c3c(c(n[nH]3)N)C2=O)c4ccn(n4)C

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SMILES CANONICAL

CACTVS 3.385Cn1ccc(n1)C2=CN(C(=O)c3c(N)n[nH]c23)c4ccccc4C
OpenEye OEToolkits 2.0.4Cc1ccccc1N2C=C(c3c(c(n[nH]3)N)C2=O)c4ccn(n4)C

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InChI

InChI 1.03InChI=1S/C17H16N6O/c1-10-5-3-4-6-13(10)23-9-11(12-7-8-22(2)21-12)15-14(17(23)24)16(18)20-19-15/h3-9H,1-2H3,(H3,18,19,20)

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InChIKey

InChI 1.03VVMMTCDXQMWVBF-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.43-azanyl-5-(2-methylphenyl)-7-(1-methylpyrazol-3-yl)-1~{H}-pyrazolo[4,3-c]pyridin-4-one

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PDB entries

Showing all 1 items

PDB-5f20:
Structure of TYK2 with inhibitor 4: 3-azanyl-5-(2-methylphenyl)-7-(1-methylpyrazol-3-yl)-1~{H}-pyrazolo[4,3-c]pyridin-4-one

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