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BioLiP Library

PDB CCD ID: B6S
Number of entries in BioLiP: 0
Chemical formula: C7 H5 N O3 S2
InChI: InChI=1S/C7H5NO3S2/c9-13(10,11)5-1-2-6-7(3-5)12-4-8-6/h1-4H,(H,9,10,11)
InChIKey: UGDMYHVETQRVGB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1cc2c(cc1S(=O)(=O)O)scn2
ACDLabs 12.01O=S(=O)(O)c1ccc2ncsc2c1
CACTVS 3.370O[S](=O)(=O)c1ccc2ncsc2c1
Name:1,3-benzothiazole-6-sulfonic acid
ZINC: ZINC000034288032
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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