SEQ2FUN

BioLiP

PDB CCD ID: BSF
Number of entries in BioLiP: 6
Chemical formula: C8 H12 B N O4 S
InChI: InChI=1S/C8H12BNO4S/c11-9(12)7-10-15(13,14)6-8-4-2-1-3-5-8/h1-5,10-12H,6-7H2
InChIKey: TTWWUAQISBIHPB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(NCB(O)O)Cc1ccccc1
CACTVS 3.370OB(O)CN[S](=O)(=O)Cc1ccccc1
OpenEye OEToolkits 1.7.0B(CNS(=O)(=O)Cc1ccccc1)(O)O
Name:{[(benzylsulfonyl)amino]methyl}boronic acid
ChEMBL: CHEMBL1231476
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).