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- ChemComp-7L0: N-[6-(5-methylsulfonylpyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyridin... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7L0
NameName: N-[6-(5-methylsulfonylpyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethanamide

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Chemical information

Composition
Formula: C14H13N5O3S / Number of atoms: 36 / Formula weight: 331.35 / Formal charge: 0
Others

4aof

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7L0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4AOF
History
Create componentMar 26, 2012
Other modificationMar 28, 2012
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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)(c3cc(c1cn2nc(nc2cc1)NC(=O)C)cnc3)C
CACTVS 3.385CC(=O)Nc1nn2cc(ccc2n1)c3cncc(c3)[S](C)(=O)=O
OpenEye OEToolkits 1.9.2CC(=O)Nc1nc2ccc(cn2n1)c3cc(cnc3)S(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.385CC(=O)Nc1nn2cc(ccc2n1)c3cncc(c3)[S](C)(=O)=O
OpenEye OEToolkits 1.9.2CC(=O)Nc1nc2ccc(cn2n1)c3cc(cnc3)S(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C14H13N5O3S/c1-9(20)16-14-17-13-4-3-10(8-19(13)18-14)11-5-12(7-15-6-11)23(2,21)22/h3-8H,1-2H3,(H,16,18,20)

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InChIKey

InChI 1.03RCRCKEODQLBHAY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{6-[5-(methylsulfonyl)pyridin-3-yl][1,2,4]triazolo[1,5-a]pyridin-2-yl}acetamide
OpenEye OEToolkits 1.9.2N-[6-(5-methylsulfonylpyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-4aof:
Selective small molecule inhibitor discovered by chemoproteomic assay platform reveals regulation of Th17 cell differentiation by PI3Kgamma

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