SEQ2FUN

BioLiP

PDB CCD ID: 7EY
Number of entries in BioLiP: 3
Chemical formula: C16 H14 N2 O2 S2
InChI: InChI=1S/C16H14N2O2S2/c1-10-2-4-11(5-3-10)12-8-22-16-14(12)15(17-9-18-16)21-7-6-13(19)20/h2-5,8-9H,6-7H2,1H3,(H,19,20)
InChIKey: RAOULLCLLOGTDA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(cc1)c2csc3ncnc(SCCC(O)=O)c23
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)c2csc3c2c(ncn3)SCCC(=O)O
Name:3-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid
ChEMBL: CHEMBL1689369
ZINC: ZINC000001465628
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).