BioLiP

PDB

BioLiP

PDB CCD ID:

BSG

Number of entries in BioLiP:

Chemical formula:

C9 H12 B N O6 S

InChI:

InChI=1S/C9H12BNO6S/c12-9(13)8-3-1-7(2-4-8)5-18(16,17)11-6-10(14)15/h1-4,11,14-15H,5-6H2,(H,12,13)

InChIKey:

XFGLPAZMEWKDFW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	B(CNS(=O)(=O)Cc1ccc(cc1)C(=O)O)(O)O
CACTVS 3.370	OB(O)CN[S](=O)(=O)Cc1ccc(cc1)C(O)=O
ACDLabs 12.01	O=S(=O)(NCB(O)O)Cc1ccc(cc1)C(=O)O

Name:

4-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic acid

ChEMBL:

CHEMBL1231477

ZINC:

ZINC000170136315

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).