SEQ2FUN

BioLiP

PDB CCD ID: A1BH4
Number of entries in BioLiP: 2
Chemical formula: C14 H14 O2 S
InChI: InChI=1S/C14H14O2S/c1-3-10-6-4-5-9(2)13(10)11-7-8-12(17-11)14(15)16/h4-8H,3H2,1-2H3,(H,15,16)
InChIKey: UXHSLOJLIJQRFP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1cccc(C)c1c2sc(cc2)C(O)=O
ACDLabs 14.52OC(=O)c1ccc(s1)c1c(CC)cccc1C
OpenEye OEToolkits 3.1.0.0CCc1cccc(c1c2ccc(s2)C(=O)O)C
Name:(5M)-5-(2-ethyl-6-methylphenyl)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).