BioLiP

PDB

BioLiP

PDB CCD ID:

WTK

Number of entries in BioLiP:

Chemical formula:

C14 H20 N2 O4 S

InChI:

InChI=1S/C14H20N2O4S/c1-3-14(17)15-11-6-7-13(12(10-11)20-2)21(18,19)16-8-4-5-9-16/h6-7,10H,3-5,8-9H2,1-2H3,(H,15,17)

InChIKey:

AILXTTJHSNVSTA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(=O)Nc1ccc(c(c1)OC)S(=O)(=O)N2CCCC2
CACTVS 3.385	CCC(=O)Nc1ccc(c(OC)c1)[S](=O)(=O)N2CCCC2

Name:

~{N}-(3-methoxy-4-pyrrolidin-1-ylsulfonyl-phenyl)propanamide;
WT6

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).