SEQ2FUN

BioLiP

PDB CCD ID: 3R6
Number of entries in BioLiP: 2
Chemical formula: C8 H8 O3 S
InChI: InChI=1S/C8H8O3S/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)
InChIKey: DATDARDTUZHWMK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CSc1ccc(O)c(c1)C(O)=O
OpenEye OEToolkits 1.9.2CSc1ccc(c(c1)C(=O)O)O
ACDLabs 12.01O=C(O)c1cc(SC)ccc1O
Name:2-hydroxy-5-(methylsulfanyl)benzoic acid
ChEMBL: CHEMBL3126334
ZINC: ZINC000004787230
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).