BioLiP

PDB

BioLiP

PDB CCD ID:

STV

Number of entries in BioLiP:

Chemical formula:

C10 H13 N O4 S

InChI:

InChI=1S/C10H13NO4S/c1-2-16(12,13)11-6-8-3-4-9-10(5-8)15-7-14-9/h3-5,11H,2,6-7H2,1H3

InChIKey:

UKPLBUIFSDRLEZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[S](=O)(=O)NCc1ccc2OCOc2c1
OpenEye OEToolkits 2.0.6	CCS(=O)(=O)NCc1ccc2c(c1)OCO2

Name:

~{N}-(1,3-benzodioxol-5-ylmethyl)ethanesulfonamide

ZINC:

ZINC000000054604

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).