BioLiP

PDB

BioLiP

PDB CCD ID:

OZ0

Number of entries in BioLiP:

Chemical formula:

C11 H16 B N O6 S

InChI:

InChI=1S/C11H16BNO6S/c1-2-10(12(16)17)13-20(18,19)7-8-4-3-5-9(6-8)11(14)15/h3-6,10,13,16-17H,2,7H2,1H3,(H,14,15)/t10-/m1/s1

InChIKey:

NXMDVDQWQYARKG-SNVBAGLBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[C@@H](N[S](=O)(=O)Cc1cccc(c1)C(O)=O)B(O)O
ACDLabs 12.01	O=S(=O)(Cc1cccc(c1)C(=O)O)NC(CC)B(O)O
CACTVS 3.385	CC[CH](N[S](=O)(=O)Cc1cccc(c1)C(O)=O)B(O)O
OpenEye OEToolkits 2.0.7	B(C(CC)NS(=O)(=O)Cc1cccc(c1)C(=O)O)(O)O
OpenEye OEToolkits 2.0.7	B([C@@H](CC)NS(=O)(=O)Cc1cccc(c1)C(=O)O)(O)O

Name:

3-({[(1S)-1-boronopropyl]sulfamoyl}methyl)benzoic 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).