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- ChemComp-JMJ: N-[5-(methylsulfanyl)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: JMJ
NameName: N-[5-(methylsulfanyl)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide

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Chemical information

Composition
Formula: C8H7N3O2S2 / Number of atoms: 22 / Formula weight: 241.29 / Formal charge: 0
Others

5qey

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JMJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QEY
History
Create componentSep 11, 2018
Initial releaseOct 10, 2018
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 12.01c2coc(C(Nc1nnc(SC)s1)=O)c2
CACTVS 3.385CSc1sc(NC(=O)c2occc2)nn1
OpenEye OEToolkits 2.0.6CSc1nnc(s1)NC(=O)c2ccco2

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SMILES CANONICAL

CACTVS 3.385CSc1sc(NC(=O)c2occc2)nn1
OpenEye OEToolkits 2.0.6CSc1nnc(s1)NC(=O)c2ccco2

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InChI

InChI 1.03InChI=1S/C8H7N3O2S2/c1-14-8-11-10-7(15-8)9-6(12)5-3-2-4-13-5/h2-4H,1H3,(H,9,10,12)

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InChIKey

InChI 1.03OEGYSMUYNKDGCN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[5-(methylsulfanyl)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
OpenEye OEToolkits 2.0.6~{N}-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide

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PDB entries

Showing all 1 items

PDB-5qey:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000708a

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