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- ChemComp-68A: 3,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxyli... -

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Basic information

EntryDatabase: PDB chemical components / ID: 68A
NameName: 3,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid

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Chemical information

Composition
Formula: C9H8N2O3S / Number of atoms: 23 / Formula weight: 224.236 / Formal charge: 0
Others

5i5v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 68A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5I5V
History
Create componentFeb 16, 2016
Initial releaseMar 23, 2016
External linksUniChem / ChemSpider / BindingDB / Brenda / CompTox / 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 12.01c21N=CN(C(c1c(C)c(C(O)=O)s2)=O)C
CACTVS 3.385CN1C=Nc2sc(C(O)=O)c(C)c2C1=O
OpenEye OEToolkits 2.0.4Cc1c2c(sc1C(=O)O)N=CN(C2=O)C

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SMILES CANONICAL

CACTVS 3.385CN1C=Nc2sc(C(O)=O)c(C)c2C1=O
OpenEye OEToolkits 2.0.4Cc1c2c(sc1C(=O)O)N=CN(C2=O)C

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InChI

InChI 1.03InChI=1S/C9H8N2O3S/c1-4-5-7(15-6(4)9(13)14)10-3-11(2)8(5)12/h3H,1-2H3,(H,13,14)

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InChIKey

InChI 1.03UXEKRAQXZUUDCB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid
OpenEye OEToolkits 2.0.43,5-dimethyl-4-oxidanylidene-thieno[2,3-d]pyrimidine-6-carboxylic acid

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PDB entries

Showing all 1 items

PDB-5i5v:
X-RAY CRYSTAL STRUCTURE AT 1.94A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A THIENOPYRIMIDINE COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR.

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