SEQ2FUN

BioLiP

PDB CCD ID: BTS
Number of entries in BioLiP: 0
Chemical formula: C10 H11 N O3 S3
InChI: InChI=1S/C10H11NO3S3/c12-17(13,14)7-3-6-15-10-11-8-4-1-2-5-9(8)16-10/h1-2,4-5H,3,6-7H2,(H,12,13,14)
InChIKey: XBNHRNFODJOFRU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=S(=O)(O)CCCSc1nc2ccccc2s1
OpenEye OEToolkits 1.5.0c1ccc2c(c1)nc(s2)SCCCS(=O)(=O)O
CACTVS 3.341O[S](=O)(=O)CCCSc1sc2ccccc2n1
Name:3-(2-BENZOTHIAZOLYLTHIO)-1-PROPANESULFONIC ACID
ChEMBL: CHEMBL1161789
DrugBank: DB03132
ZINC: ZINC000001809738
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).