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- ChemComp-8OR: 2-[[(1S,2S)-2-azanylcyclohexyl]amino]-4-[(4-methylsulfonylphenyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8OR
NameName: 2-[[(1S,2S)-2-azanylcyclohexyl]amino]-4-[(4-methylsulfonylphenyl)amino]-6H-pyrido[4,3-d]pyrimidin-5-one
Synonyms: (1S,2S)-2-((4-((4-(methylsulfonyl)phenyl)amino)-5-oxo-5,6-dihydropyrido[4,3-d]pyrimidin-2-yl)amino)cyclohexan-1-aminium

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Chemical information

Composition
Formula: C20H24N6O3S / Number of atoms: 54 / Formula weight: 428.508 / Formal charge: 0
Others

5y5t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8OR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5Y5T
History
Create componentAug 23, 2017
Modify synonymsAug 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 3.385C[S](=O)(=O)c1ccc(Nc2nc(N[CH]3CCCC[CH]3N)nc4C=CNC(=O)c24)cc1
OpenEye OEToolkits 2.0.6CS(=O)(=O)c1ccc(cc1)Nc2c3c(nc(n2)NC4CCCCC4N)C=CNC3=O

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SMILES CANONICAL

CACTVS 3.385C[S](=O)(=O)c1ccc(Nc2nc(N[C@H]3CCCC[C@@H]3N)nc4C=CNC(=O)c24)cc1
OpenEye OEToolkits 2.0.6CS(=O)(=O)c1ccc(cc1)Nc2c3c(nc(n2)N[C@H]4CCCC[C@@H]4N)C=CNC3=O

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InChI

InChI 1.03InChI=1S/C20H24N6O3S/c1-30(28,29)13-8-6-12(7-9-13)23-18-17-16(10-11-22-19(17)27)25-20(26-18)24-15-5-3-2-4-14(15)21/h6-11,14-15H,2-5,21H2,1H3,(H,22,27)(H2,23,24,25,26)/t14-,15-/m0/s1

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InChIKey

InChI 1.03DVWCWBAFIKQUNR-GJZGRUSLSA-N

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PDB entries

Showing all 1 items

PDB-5y5t:
Crystal structures of spleen tyrosine kinase in complex with a novel inhibitor

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