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- ChemComp-88A: 8-(4-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)-[1,2,4]tria... -

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Basic information

EntryDatabase: PDB chemical components / ID: 88A
NameName: 8-(4-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
Synonyms: [8-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(4-morpholin-4-yl-phenyl)-amine

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Chemical information

Composition
Formula: C23H23N5O3S / Number of atoms: 55 / Formula weight: 449.525 / Formal charge: 0
Others

4aqc

Type: non-polymer / PDB classification: HETAIN / Three letter code: 88A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4AQC
History
Create componentApr 16, 2012
Other modificationApr 17, 2012
Create componentApr 17, 2012
Other modificationApr 26, 2012
Modify descriptorSep 5, 2014
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

ACDLabs 12.01O=S(=O)(c1ccc(cc1)c2cccn3nc(nc23)Nc5ccc(N4CCOCC4)cc5)C
CACTVS 3.385C[S](=O)(=O)c1ccc(cc1)c2cccn3nc(Nc4ccc(cc4)N5CCOCC5)nc23
OpenEye OEToolkits 1.9.2CS(=O)(=O)c1ccc(cc1)c2cccn3c2nc(n3)Nc4ccc(cc4)N5CCOCC5

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SMILES CANONICAL

CACTVS 3.385C[S](=O)(=O)c1ccc(cc1)c2cccn3nc(Nc4ccc(cc4)N5CCOCC5)nc23
OpenEye OEToolkits 1.9.2CS(=O)(=O)c1ccc(cc1)c2cccn3c2nc(n3)Nc4ccc(cc4)N5CCOCC5

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InChI

InChI 1.03InChI=1S/C23H23N5O3S/c1-32(29,30)20-10-4-17(5-11-20)21-3-2-12-28-22(21)25-23(26-28)24-18-6-8-19(9-7-18)27-13-15-31-16-14-27/h2-12H,13-16H2,1H3,(H,24,26)

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InChIKey

InChI 1.03UUVZHZJBZYONMR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.018-[4-(methylsulfonyl)phenyl]-N-[4-(morpholin-4-yl)phenyl][1,2,4]triazolo[1,5-a]pyridin-2-amine
OpenEye OEToolkits 1.9.28-(4-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

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PDB entries

Showing all 1 items

PDB-4aqc:
Triazolopyridine-based Inhibitor of Janus Kinase 2

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