BioLiP

PDB

BioLiP

PDB CCD ID:

UXN

Number of entries in BioLiP:

Chemical formula:

C13 H17 N O4 S

InChI:

InChI=1S/C13H17NO4S/c1-14(12-6-8-18-9-7-12)19(16,17)13-4-2-11(10-15)3-5-13/h2-5,10,12H,6-9H2,1H3

InChIKey:

AUXFBNNXAJNXJJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C1CCOCC1)[S](=O)(=O)c2ccc(C=O)cc2
OpenEye OEToolkits 2.0.7	CN(C1CCOCC1)S(=O)(=O)c2ccc(cc2)C=O

Name:

4-methanoyl-N-methyl-N-(oxan-4-yl)benzenesulfonamide;
4-methanoyl-~{N}-methyl-~{N}-(oxan-4-yl)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).