BioLiP

PDB

BioLiP

PDB CCD ID:

ZJ5

Number of entries in BioLiP:

Chemical formula:

C9 H13 B N O5 S

InChI:

InChI=1S/C9H13BNO5S/c1-17(14,15)11-6-9-7-4-2-3-5-8(7)10(12,13)16-9/h2-5,9,11-13H,6H2,1H3/t9-/m0/s1

InChIKey:

GHGXSIOIQUNTKP-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	B1(c2ccccc2C(O1)CNS(=O)(=O)C)(O)O
CACTVS 3.385	C[S](=O)(=O)NC[CH]1O[B](O)(O)c2ccccc12
OpenEye OEToolkits 2.0.7	B1(c2ccccc2[C@@H](O1)CNS(=O)(=O)C)(O)O
CACTVS 3.385	C[S](=O)(=O)NC[C@@H]1O[B](O)(O)c2ccccc12

Name:

~{N}-[[(3~{R})-1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-3-yl]methyl]methanesulfonamide

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).