SEQ2FUN

BioLiP

PDB CCD ID: 159
Number of entries in BioLiP: 1
Chemical formula: C9 H11 N O5 S2
InChI: InChI=1S/C9H11NO5S2/c11-8-2-1-6(5-7(8)9(12)13)17(14,15)10-3-4-16/h1-2,5,10-11,16H,3-4H2,(H,12,13)
InChIKey: UCQUNSCHVXCSCJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1S(=O)(=O)NCCS)C(=O)O)O
ACDLabs 10.04O=C(O)c1cc(ccc1O)S(=O)(=O)NCCS
CACTVS 3.341OC(=O)c1cc(ccc1O)[S](=O)(=O)NCCS
Name:2-HYDROXY-5-(2-MERCAPTO-ETHYLSULFAMOYL)-BENZOIC ACID
DrugBank: DB06862
ZINC: ZINC000002047615
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).