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BioLiP

PDB CCD ID: GXN
Number of entries in BioLiP: 4
Chemical formula: C19 H23 Br N2 O6 S
InChI: InChI=1S/C19H23BrN2O6S/c1-25-16-9-14-11-22(5-4-13(14)8-17(16)28-29(21,23)24)10-12-6-15(20)19(27-3)18(7-12)26-2/h6-9H,4-5,10-11H2,1-3H3,(H2,21,23,24)
InChIKey: AAQOREQGNICBFR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1cc(cc(c1OC)Br)CN2CCc3cc(c(cc3C2)OC)OS(=O)(=O)N
CACTVS 3.385COc1cc2CN(CCc2cc1O[S](N)(=O)=O)Cc3cc(Br)c(OC)c(OC)c3
Name:[2-[(3-bromanyl-4,5-dimethoxy-phenyl)methyl]-7-methoxy-3,4-dihydro-1~{H}-isoquinolin-6-yl] sulfamate
ChEMBL: CHEMBL3622051
ZINC: ZINC000473133947
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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