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- ChemComp-68D: {2-[(5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carbonyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 68D
NameName: {2-[(5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carbonyl)amino]phenyl}acetic acid

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Chemical information

Composition
Formula: C16H13N3O4S / Number of atoms: 37 / Formula weight: 343.357 / Formal charge: 0
Others

5i5y

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 68D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5I5Y
History
Create componentFeb 16, 2016
Initial releaseMar 23, 2016
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 12.01c21sc(c(C)c1C(NC=N2)=O)C(Nc3ccccc3CC(O)=O)=O
CACTVS 3.385Cc1c(sc2N=CNC(=O)c12)C(=O)Nc3ccccc3CC(O)=O
OpenEye OEToolkits 2.0.4Cc1c2c(sc1C(=O)Nc3ccccc3CC(=O)O)N=CNC2=O

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SMILES CANONICAL

CACTVS 3.385Cc1c(sc2N=CNC(=O)c12)C(=O)Nc3ccccc3CC(O)=O
OpenEye OEToolkits 2.0.4Cc1c2c(sc1C(=O)Nc3ccccc3CC(=O)O)N=CNC2=O

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InChI

InChI 1.03InChI=1S/C16H13N3O4S/c1-8-12-14(22)17-7-18-16(12)24-13(8)15(23)19-10-5-3-2-4-9(10)6-11(20)21/h2-5,7H,6H2,1H3,(H,19,23)(H,20,21)(H,17,18,22)

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InChIKey

InChI 1.03FLKHRDPJVSXBIP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{2-[(5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carbonyl)amino]phenyl}acetic acid
OpenEye OEToolkits 2.0.42-[2-[(5-methyl-4-oxidanylidene-3~{H}-thieno[2,3-d]pyrimidin-6-yl)carbonylamino]phenyl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-5i5y:
X-RAY CRYSTAL STRUCTURE AT 1.81A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH AN ARYL ACETATE COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR.

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