SEQ2FUN

BioLiP

PDB CCD ID: OVP
Number of entries in BioLiP: 1
Chemical formula: C8 H8 O2 S
InChI: InChI=1S/C8H8O2S/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
InChIKey: PZGADOOBMVLBJE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01
CACTVS 3.385		CSc1cccc(c1)C(O)=O
OpenEye OEToolkits 2.0.7CSc1cccc(c1)C(=O)O
Name:3-(methylsulfanyl)benzoic acid
ChEMBL: CHEMBL69340
ZINC: ZINC000001641231
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).