SEQ2FUN

BioLiP

PDB CCD ID: A1BH2
Number of entries in BioLiP: 2
Chemical formula: C15 H16 O2 S
InChI: InChI=1S/C15H16O2S/c1-3-10-6-5-7-11(4-2)14(10)12-8-9-13(18-12)15(16)17/h5-9H,3-4H2,1-2H3,(H,16,17)
InChIKey: OZTRYCWXRAYPCS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1cccc(CC)c1c2sc(cc2)C(O)=O
ACDLabs 14.52OC(=O)c1ccc(s1)c1c(CC)cccc1CC
OpenEye OEToolkits 3.1.0.0CCc1cccc(c1c2ccc(s2)C(=O)O)CC
Name:5-(2,6-diethylphenyl)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).