BioLiP

PDB

BioLiP

PDB CCD ID:

A1JEW

Number of entries in BioLiP:

Chemical formula:

C12 H17 N O5 S

InChI:

InChI=1S/C12H17NO5S/c1-8-2-4-9(5-3-8)19(16,17)13-10-7-18-11(6-14)12(10)15/h2-5,10-15H,6-7H2,1H3/t10-,11+,12+/m1/s1

InChIKey:

KNXLYBHKYGGURU-WOPDTQHZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)S(=O)(=O)NC2COC(C2O)CO
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)S(=O)(=O)N[C@@H]2CO[C@@H]([C@H]2O)CO
CACTVS 3.385	Cc1ccc(cc1)[S](=O)(=O)N[CH]2CO[CH](CO)[CH]2O
CACTVS 3.385	Cc1ccc(cc1)[S](=O)(=O)N[C@@H]2CO[C@H](CO)[C@H]2O

Name:

~{N}-[(3~{R},4~{S},5~{R})-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]-4-methyl-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).