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- ChemComp-68C: 5-methyl-4-oxo-N-(1,3,4-thiadiazol-2-yl)-3,4-dihydrothieno[2,3-d]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 68C
NameName: 5-methyl-4-oxo-N-(1,3,4-thiadiazol-2-yl)-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

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Chemical information

Composition
Formula: C10H7N5O2S2 / Number of atoms: 26 / Formula weight: 293.325 / Formal charge: 0
Others

5i5x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 68C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5I5X
History
Create componentFeb 16, 2016
Initial releaseMar 23, 2016
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / GtoPharmacology / 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 12.01c31N=CNC(c1c(C)c(C(=O)Nc2scnn2)s3)=O
CACTVS 3.385Cc1c(sc2N=CNC(=O)c12)C(=O)Nc3scnn3
OpenEye OEToolkits 2.0.4Cc1c2c(sc1C(=O)Nc3nncs3)N=CNC2=O

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SMILES CANONICAL

CACTVS 3.385Cc1c(sc2N=CNC(=O)c12)C(=O)Nc3scnn3
OpenEye OEToolkits 2.0.4Cc1c2c(sc1C(=O)Nc3nncs3)N=CNC2=O

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InChI

InChI 1.03InChI=1S/C10H7N5O2S2/c1-4-5-7(16)11-2-12-9(5)19-6(4)8(17)14-10-15-13-3-18-10/h2-3H,1H3,(H,11,12,16)(H,14,15,17)

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InChIKey

InChI 1.03CDWYKQOLMLZLKK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-methyl-4-oxo-N-(1,3,4-thiadiazol-2-yl)-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide
OpenEye OEToolkits 2.0.45-methyl-4-oxidanylidene-~{N}-(1,3,4-thiadiazol-2-yl)-3~{H}-thieno[2,3-d]pyrimidine-6-carboxamide

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PDB entries

Showing all 1 items

PDB-5i5x:
X-RAY CRYSTAL STRUCTURE AT 1.65A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A THIAZOLE COMPOUND AND PMP COFACTOR.

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