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BioLiP

PDB CCD ID: 68A
Number of entries in BioLiP: 2
Chemical formula: C9 H8 N2 O3 S
InChI: InChI=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)
InChIKey: UXEKRAQXZUUDCB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
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
Name:3,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid
ChEMBL: CHEMBL1578072
ZINC: ZINC000000109397
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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