SEQ2FUN

BioLiP

PDB CCD ID: ZJD
Number of entries in BioLiP: 1
Chemical formula: C13 H12 O2 S
InChI: InChI=1S/C13H12O2S/c1-2-9-5-3-4-6-10(9)11-7-8-12(16-11)13(14)15/h3-8H,2H2,1H3,(H,14,15)
InChIKey: MVIOXXJJRFAADN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1ccccc1c2ccc(s2)C(=O)O
ACDLabs 12.01OC(=O)c1ccc(s1)c1ccccc1CC
CACTVS 3.385CCc1ccccc1c2sc(cc2)C(O)=O
Name:5-(2-ethylphenyl)thiophene-2-carboxylic acid
ChEMBL: CHEMBL5077000
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).