BioLiP

PDB

BioLiP

PDB CCD ID:

XR3

Number of entries in BioLiP:

Chemical formula:

C14 H13 B N2 O6 S

InChI:

InChI=1S/C14H14BN2O6S/c18-15-13-4-2-1-3-12(13)14(23-15)9-16-24(21,22)11-7-5-10(6-8-11)17(19)20/h1-8,14-16,18H,9H2/q-1/t14-,15-/m1/s1

InChIKey:

GBEOHIBOUUYNIJ-HUUCEWRRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	[B-]1(c2ccccc2C(O1)CNS(=O)(=O)c3ccc(cc3)[N+](=O)[O-])O
OpenEye OEToolkits 2.0.7	[B-]1(c2ccccc2[C@H](O1)CNS(=O)(=O)c3ccc(cc3)[N+](=O)[O-])O
CACTVS 3.385	O[B-]1O[CH](CN[S](=O)(=O)c2ccc(cc2)[N+]([O-])=O)c3ccccc13
CACTVS 3.385	O[B-]1O[C@H](CN[S](=O)(=O)c2ccc(cc2)[N+]([O-])=O)c3ccccc13

Name:

N-[[(3S)-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]methyl]-4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]benzenesulfonamide

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).