BioLiP

PDB

BioLiP

PDB CCD ID:

A1L2J

Number of entries in BioLiP:

Chemical formula:

C21 H27 N3 O3 S

InChI:

InChI=1S/C21H27N3O3S/c1-16-4-3-5-19(22-16)12-15-24-13-10-18(11-14-24)21(25)17-6-8-20(9-7-17)23-28(2,26)27/h3-9,18,23H,10-15H2,1-2H3

InChIKey:

SRUISGSHWFJION-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cccc(CCN2CCC(CC2)C(=O)c3ccc(N[S](C)(=O)=O)cc3)n1
OpenEye OEToolkits 2.0.7	Cc1cccc(n1)CCN2CCC(CC2)C(=O)c3ccc(cc3)NS(=O)(=O)C

Name:

~{N}-[4-[1-[2-(6-methylpyridin-2-yl)ethyl]piperidin-4-yl]carbonylphenyl]methanesulfonamide

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).