BioLiP

PDB

BioLiP

PDB CCD ID:

A1H7J

Number of entries in BioLiP:

Chemical formula:

C12 H18 B N2 O5 S

InChI:

InChI=1S/C12H18BN2O5S/c16-13(17)11-6-2-1-5-10(11)12(20-13)9-14-21(18,19)15-7-3-4-8-15/h1-2,5-6,12,14,16-17H,3-4,7-9H2/t12-/m0/s1

InChIKey:

AQWMHRDFDPGTAN-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	B1(c2ccccc2C(O1)CNS(=O)(=O)N3CCCC3)(O)O
OpenEye OEToolkits 2.0.7	B1(c2ccccc2[C@@H](O1)CNS(=O)(=O)N3CCCC3)(O)O
CACTVS 3.385	O[B]1(O)O[C@@H](CN[S](=O)(=O)N2CCCC2)c3ccccc13
CACTVS 3.385	O[B]1(O)O[CH](CN[S](=O)(=O)N2CCCC2)c3ccccc13

Name:

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

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).