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- ChemComp-8OU: 4-[(1-methylindazol-5-yl)amino]-2-(4-oxidanylpiperidin-1-yl)-8H-p... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8OU
NameName: 4-[(1-methylindazol-5-yl)amino]-2-(4-oxidanylpiperidin-1-yl)-8H-pyrido[4,3-d]pyrimidin-5-one
Synonyms: 2-(4-hydroxypiperidin-1-yl)-4-((1-methyl-1H-indazol-5-yl)amino)pyrido[4,3-d]pyrimidin-5(6H)-one

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Chemical information

Composition
Formula: C20H21N7O2 / Number of atoms: 50 / Formula weight: 391.426 / Formal charge: 0
Others

5y5u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8OU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5Y5U
History
Create componentAug 23, 2017
Initial releaseJun 27, 2018
Modify synonymsJun 5, 2020
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 3.385Cn1ncc2cc(Nc3nc(nc4CC=NC(=O)c34)N5CCC(O)CC5)ccc12
OpenEye OEToolkits 2.0.6Cn1c2ccc(cc2cn1)Nc3c4c(nc(n3)N5CCC(CC5)O)CC=NC4=O

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SMILES CANONICAL

CACTVS 3.385Cn1ncc2cc(Nc3nc(nc4CC=NC(=O)c34)N5CCC(O)CC5)ccc12
OpenEye OEToolkits 2.0.6Cn1c2ccc(cc2cn1)Nc3c4c(nc(n3)N5CCC(CC5)O)CC=NC4=O

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InChI

InChI 1.03InChI=1S/C20H21N7O2/c1-26-16-3-2-13(10-12(16)11-22-26)23-18-17-15(4-7-21-19(17)29)24-20(25-18)27-8-5-14(28)6-9-27/h2-3,7,10-11,14,28H,4-6,8-9H2,1H3,(H,23,24,25)

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InChIKey

InChI 1.03FQRDWNFNSKITIK-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-5y5u:
Crystal structures of spleen tyrosine kinase in complex with a novel inhibitor

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