BioLiP

PDB

BioLiP

PDB CCD ID:

W5T

Number of entries in BioLiP:

Chemical formula:

C14 H19 Cl N2 O3 S

InChI:

InChI=1S/C14H19ClN2O3S/c1-11(18)16-10-12-6-8-17(9-7-12)21(19,20)14-4-2-13(15)3-5-14/h2-5,12H,6-10H2,1H3,(H,16,18)

InChIKey:

TUFYUMNYEVIILH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)NCC1CCN(CC1)S(=O)(=O)c2ccc(cc2)Cl
CACTVS 3.385	CC(=O)NCC1CCN(CC1)[S](=O)(=O)c2ccc(Cl)cc2

Name:

~{N}-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamide

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).