SEQ2FUN

BioLiP

PDB CCD ID: A1BH3
Number of entries in BioLiP: 1
Chemical formula: C13 H11 F O2 S
InChI: InChI=1S/C13H11FO2S/c1-7-5-9(14)6-8(2)12(7)10-3-4-11(17-10)13(15)16/h3-6H,1-2H3,(H,15,16)
InChIKey: PZLFKMNMYAAQNQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cc1cc(cc(c1c2ccc(s2)C(=O)O)C)F
ACDLabs 14.52OC(=O)c1ccc(s1)c1c(C)cc(F)cc1C
CACTVS 3.385Cc1cc(F)cc(C)c1c2sc(cc2)C(O)=O
Name:5-(4-fluoro-2,6-dimethylphenyl)thiophene-2-carboxylic acid
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).