BioLiP

PDB

BioLiP

PDB CCD ID:

21M

Number of entries in BioLiP:

Chemical formula:

C15 H20 Cl2 N2 O4 S

InChI:

InChI=1S/C15H20Cl2N2O4S/c1-2-24(21,22)18-12-5-7-19(8-6-12)15(20)10-23-14-4-3-11(16)9-13(14)17/h3-4,9,12,18H,2,5-8,10H2,1H3

InChIKey:

XSFRSTBQVCUTJX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CCS(=O)(=O)NC1CCN(CC1)C(=O)COc2ccc(cc2Cl)Cl
CACTVS 3.385	CC[S](=O)(=O)NC1CCN(CC1)C(=O)COc2ccc(Cl)cc2Cl
ACDLabs 12.01	O=C(N1CCC(NS(=O)(=O)CC)CC1)COc2ccc(Cl)cc2Cl

Name:

N-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}ethanesulfonamide

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).