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- ChemComp-PTV: 2-[[5-(4-pyridyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: PTV
NameName: 2-[[5-(4-pyridyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophenyl)ethanone

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Chemical information

Composition
Formula: C13H10N4OS2 / Number of atoms: 30 / Formula weight: 302.375 / Formal charge: 0
Others

4ij9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PTV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4IJ9
History
Create componentDec 27, 2012
Modify nameJan 7, 2013
Initial releaseMay 1, 2013
External linksUniChem / ChemSpider / PubChem / 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=C(c1sccc1)CSc3nc(c2ccncc2)nn3
CACTVS 3.370O=C(CSc1n[nH]c(n1)c2ccncc2)c3sccc3
OpenEye OEToolkits 1.7.6c1cc(sc1)C(=O)CSc2nc([nH]n2)c3ccncc3

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SMILES CANONICAL

CACTVS 3.370O=C(CSc1n[nH]c(n1)c2ccncc2)c3sccc3
OpenEye OEToolkits 1.7.6c1cc(sc1)C(=O)CSc2nc([nH]n2)c3ccncc3

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InChI

InChI 1.03InChI=1S/C13H10N4OS2/c18-10(11-2-1-7-19-11)8-20-13-15-12(16-17-13)9-3-5-14-6-4-9/h1-7H,8H2,(H,15,16,17)

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InChIKey

InChI 1.03PCHCUBVZNSWLHT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{[5-(pyridin-4-yl)-1H-1,2,4-triazol-3-yl]sulfanyl}-1-(thiophen-2-yl)ethanone
OpenEye OEToolkits 1.7.62-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-yl-ethanone

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PDB entries

Showing all 1 items

PDB-4ij9:
Bovine PKA C-alpha in complex with 2-[[5-(4-pyridyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophenyl)ethanone

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