SEQ2FUN

BioLiP

PDB CCD ID: AO8
Number of entries in BioLiP: 3
Chemical formula: C18 H20 B N3 O4 S
InChI: InChI=1S/C18H20BN3O4S/c23-19(24)17-6-2-1-4-15(17)13-21-10-11-22-27(25,26)18-7-3-5-14-12-20-9-8-16(14)18/h1-9,12,21-24H,10-11,13H2
InChIKey: KGPSPJNLVIXNTL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OB(O)c1ccccc1CNCCN[S](=O)(=O)c2cccc3cnccc23
OpenEye OEToolkits 2.0.6B(c1ccccc1CNCCNS(=O)(=O)c2cccc3c2ccnc3)(O)O
Name:[2-[[2-(isoquinolin-5-ylsulfonylamino)ethylamino]methyl]phenyl]boronic acid
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).