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- ChemComp-49B: 5-[2-amino-5-(quinolin-3-yl)pyridin-3-yl]-1,3,4-oxadiazole-2(3H)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 49B
NameName: 5-[2-amino-5-(quinolin-3-yl)pyridin-3-yl]-1,3,4-oxadiazole-2(3H)-thione

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Chemical information

Composition
Formula: C16H11N5OS / Number of atoms: 34 / Formula weight: 321.356 / Formal charge: 0
Others

4y83

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 49B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Y83
History
Create componentFeb 16, 2015
Initial releaseMay 6, 2015
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 12.01S=C1OC(=NN1)c4c(ncc(c2cc3ccccc3nc2)c4)N
CACTVS 3.385Nc1ncc(cc1C2=NNC(=S)O2)c3cnc4ccccc4c3
OpenEye OEToolkits 1.9.2c1ccc2c(c1)cc(cn2)c3cc(c(nc3)N)C4=NNC(=S)O4

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SMILES CANONICAL

CACTVS 3.385Nc1ncc(cc1C2=NNC(=S)O2)c3cnc4ccccc4c3
OpenEye OEToolkits 1.9.2c1ccc2c(c1)cc(cn2)c3cc(c(nc3)N)C4=NNC(=S)O4

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InChI

InChI 1.03InChI=1S/C16H11N5OS/c17-14-12(15-20-21-16(23)22-15)6-11(8-19-14)10-5-9-3-1-2-4-13(9)18-7-10/h1-8H,(H2,17,19)(H,21,23)

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InChIKey

InChI 1.03BIPBSLWNCVJIOQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[2-amino-5-(quinolin-3-yl)pyridin-3-yl]-1,3,4-oxadiazole-2(3H)-thione
OpenEye OEToolkits 1.9.25-(2-azanyl-5-quinolin-3-yl-pyridin-3-yl)-3H-1,3,4-oxadiazole-2-thione

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PDB entries

Showing all 1 items

PDB-4y83:
Crystal structure of COT kinase domain in complex with 5-(2-amino-5-(quinolin-3-yl)pyridin-3-yl)-1,3,4-oxadiazole-2(3H)-thione

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