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BioLiP

PDB CCD ID: HZY
Number of entries in BioLiP: 1
Chemical formula: C19 H21 N2 O6 S
InChI: InChI=1S/C19H21N2O6S/c1-24-17-8-13(9-18(25-2)19(17)26-3)11-21-7-6-14-10-16(27-28(20,22)23)5-4-15(14)12-21/h4-10,12H,11H2,1-3H3,(H2,20,22,23)/q+1
InChIKey: NINGXBBUHSHWQA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1cc(cc(c1OC)OC)C[n+]2ccc3cc(ccc3c2)OS(=O)(=O)N
ACDLabs 12.01COc1cc(cc(c1OC)OC)C[n+]2cc3c(cc2)cc(cc3)OS(=O)(=O)N
CACTVS 3.385COc1cc(C[n+]2ccc3cc(O[S](N)(=O)=O)ccc3c2)cc(OC)c1OC
Name:6-(sulfamoyloxy)-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-2-ium
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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