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BioLiP

PDB CCD ID: 4KD
Number of entries in BioLiP: 1
Chemical formula: C18 H20 N2 O5 S
InChI: InChI=1S/C18H20N2O5S/c1-24-16-9-13-7-8-20(11-14(13)10-17(16)25-2)18(21)12-3-5-15(6-4-12)26(19,22)23/h3-6,9-10H,7-8,11H2,1-2H3,(H2,19,22,23)
InChIKey: BDKQEENATAIJAQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc2CCN(Cc2cc1OC)C(=O)c3ccc(cc3)[S](N)(=O)=O
OpenEye OEToolkits 1.9.2COc1cc2c(cc1OC)CN(CC2)C(=O)c3ccc(cc3)S(=O)(=O)N
Name:4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)carbonyl]benzenesulfonamide
ChEMBL: CHEMBL3613776
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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