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BioLiP

PDB CCD ID: R2S
Number of entries in BioLiP: 1
Chemical formula: C15 H9 Cl N2 O2 S3
InChI: InChI=1S/C15H9ClN2O2S3/c16-10-5-6-11-13(8-10)22-15(17-11)18-23(19,20)14-7-9-3-1-2-4-12(9)21-14/h1-8H,(H,17,18)
InChIKey: MZAVPBQCWWIYEQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1ccc2nc(N[S](=O)(=O)c3sc4ccccc4c3)sc2c1
OpenEye OEToolkits 1.7.6c1ccc2c(c1)cc(s2)S(=O)(=O)Nc3nc4ccc(cc4s3)Cl
ACDLabs 12.01O=S(=O)(c1sc2ccccc2c1)Nc3nc4ccc(Cl)cc4s3
Name:N-(6-chloro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-sulfonamide
ZINC: ZINC000219975261

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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