SEQ2FUN

BioLiP

PDB CCD ID: 3M8
Number of entries in BioLiP: 1
Chemical formula: C9 H8 F N O4 S2
InChI: InChI=1S/C9H8FNO4S2/c10-8-3-6(12)4-9(7(8)5-11)16-1-2-17(13,14)15/h3-4,12H,1-2H2,(H,13,14,15)
InChIKey: ZFJOGPQOJAOGAK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1cc(F)c(C#N)c(SCC[S](O)(=O)=O)c1
OpenEye OEToolkits 1.9.2c1c(cc(c(c1F)C#N)SCCS(=O)(=O)O)O
ACDLabs 12.01O=S(=O)(O)CCSc1cc(O)cc(F)c1C#N
Name:2-[(2-cyano-3-fluoro-5-hydroxyphenyl)sulfanyl]ethanesulfonic acid
ChEMBL: CHEMBL5315930
ZINC: ZINC000219659353
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).