BioLiP

PDB

BioLiP

PDB CCD ID:

JOL

Number of entries in BioLiP:

Chemical formula:

C15 H21 Cl N2 O3 S

InChI:

InChI=1S/C15H21ClN2O3S/c1-12-2-4-14(5-3-12)22(20,21)18-8-6-13(7-9-18)11-17-15(19)10-16/h2-5,13H,6-11H2,1H3,(H,17,19)

InChIKey:

KVPDKLAGZDLNEK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc(cc1)[S](=O)(=O)N2CCC(CC2)CNC(=O)CCl
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)S(=O)(=O)N2CCC(CC2)CNC(=O)CCl

Name:

2-chloranyl-~{N}-[[1-(4-methylphenyl)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).