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- ChemComp-YIX: 1-ethyl-3-(2-{[3-(1-methylethyl)[1,2,4]triazolo[4,3-a]pyridin-6-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: YIX
NameName: 1-ethyl-3-(2-{[3-(1-methylethyl)[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl}benzyl)urea
Synonyms: CE-159167

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Chemical information

Composition
Formula: C19H23N5OS / Number of atoms: 49 / Formula weight: 369.484 / Formal charge: 0
Others

2yix

Type: non-polymer / PDB classification: HETAIN / Three letter code: YIX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2YIX
History
Create componentMay 17, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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=C(NCC)NCc3ccccc3Sc1cn2c(nnc2cc1)C(C)C
CACTVS 3.370CCNC(=O)NCc1ccccc1Sc2ccc3nnc(C(C)C)n3c2
OpenEye OEToolkits 1.7.2CCNC(=O)NCc1ccccc1Sc2ccc3nnc(n3c2)C(C)C

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SMILES CANONICAL

CACTVS 3.370CCNC(=O)NCc1ccccc1Sc2ccc3nnc(C(C)C)n3c2
OpenEye OEToolkits 1.7.2CCNC(=O)NCc1ccccc1Sc2ccc3nnc(n3c2)C(C)C

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InChI

InChI 1.03InChI=1S/C19H23N5OS/c1-4-20-19(25)21-11-14-7-5-6-8-16(14)26-15-9-10-17-22-23-18(13(2)3)24(17)12-15/h5-10,12-13H,4,11H2,1-3H3,(H2,20,21,25)

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InChIKey

InChI 1.03PHHKWHBPRKFKKF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-ethyl-3-(2-{[3-(1-methylethyl)[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl}benzyl)urea
OpenEye OEToolkits 1.7.21-ethyl-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea

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PDB entries

Showing all 1 items

PDB-2yix:
Triazolopyridine Inhibitors of p38

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