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BioLiP

PDB CCD ID: A1AUT
Number of entries in BioLiP: 2
Chemical formula: C14 H10 Cl2 N2 O3 S2
InChI: InChI=1S/C14H10Cl2N2O3S2/c1-7-17-11-5-9(16)10(6-12(11)22-7)18-23(20,21)13-4-2-3-8(15)14(13)19/h2-6,18-19H,1H3
InChIKey: DGNXLFRZMYASGW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1cccc(c1O)S(=O)(=O)Nc1cc2sc(C)nc2cc1Cl
OpenEye OEToolkits 2.0.7Cc1nc2cc(c(cc2s1)NS(=O)(=O)c3cccc(c3O)Cl)Cl
CACTVS 3.385Cc1sc2cc(N[S](=O)(=O)c3cccc(Cl)c3O)c(Cl)cc2n1
Name:3-chloro-N-(5-chloro-2-methyl-1,3-benzothiazol-6-yl)-2-hydroxybenzene-1-sulfonamide
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).
  • 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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