BioLiP

PDB

BioLiP

PDB CCD ID:

WT6

Number of entries in BioLiP:

Chemical formula:

C13 H16 N2 O3 S

InChI:

InChI=1S/C13H16N2O3S/c1-2-13(16)14-11-5-7-12(8-6-11)19(17,18)15-9-3-4-10-15/h2,5-8H,1,3-4,9-10H2,(H,14,16)

InChIKey:

YWRDIVXHYHFOLT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C=CC(=O)Nc1ccc(cc1)[S](=O)(=O)N2CCCC2
OpenEye OEToolkits 2.0.7	C=CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCCC2

Name:

~{N}-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide

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).