SEQ2FUN

BioLiP

PDB CCD ID: 5V5
Number of entries in BioLiP: 3
Chemical formula: C13 H12 O3 S
InChI: InChI=1S/C13H12O3S/c1-16-11-5-4-9(8-13(14)15)7-10(11)12-3-2-6-17-12/h2-7H,8H2,1H3,(H,14,15)
InChIKey: HCAVDRSGOUZCSD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(CC(O)=O)cc1c2sccc2
OpenEye OEToolkits 2.0.4COc1ccc(cc1c2cccs2)CC(=O)O
Name:2-(4-methoxy-3-thiophen-2-yl-phenyl)ethanoic acid
ChEMBL: CHEMBL5182967
ZINC: ZINC000584905221
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).