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- ChemComp-5U3: 3-azanyl-5-[(2~{S})-3-methylbutan-2-yl]-7-[1-methyl-5-(2-oxidanyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5U3
NameName: 3-azanyl-5-[(2~{S})-3-methylbutan-2-yl]-7-[1-methyl-5-(2-oxidanylpropan-2-yl)pyrazol-3-yl]-1~{H}-pyrazolo[4,3-c]pyridin-4-one

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Chemical information

Composition
Formula: C18H26N6O2 / Number of atoms: 52 / Formula weight: 358.438 / Formal charge: 0
Others

5f1z

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5U3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5F1Z
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 3.385CC(C)[CH](C)N1C=C(c2cc(n(C)n2)C(C)(C)O)c3[nH]nc(N)c3C1=O
OpenEye OEToolkits 2.0.4CC(C)C(C)N1C=C(c2c(c(n[nH]2)N)C1=O)c3cc(n(n3)C)C(C)(C)O

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@H](C)N1C=C(c2cc(n(C)n2)C(C)(C)O)c3[nH]nc(N)c3C1=O
OpenEye OEToolkits 2.0.4C[C@@H](C(C)C)N1C=C(c2c(c(n[nH]2)N)C1=O)c3cc(n(n3)C)C(C)(C)O

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InChI

InChI 1.03InChI=1S/C18H26N6O2/c1-9(2)10(3)24-8-11(15-14(17(24)25)16(19)21-20-15)12-7-13(18(4,5)26)23(6)22-12/h7-10,26H,1-6H3,(H3,19,20,21)/t10-/m0/s1

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InChIKey

InChI 1.03MUDVASGRHKWSTJ-JTQLQIEISA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.43-azanyl-5-[(2~{S})-3-methylbutan-2-yl]-7-[1-methyl-5-(2-oxidanylpropan-2-yl)pyrazol-3-yl]-1~{H}-pyrazolo[4,3-c]pyridin-4-one

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PDB entries

Showing all 1 items

PDB-5f1z:
Structure of TYK2 with inhibitor 16: 3-azanyl-5-[(2~{S})-3-methylbutan-2-yl]-7-[1-methyl-5-(2-oxidanylpropan-2-yl)pyrazol-3-yl]-1~{H}-pyrazolo[4,3-c]pyridin-4-one

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