BioLiP

PDB

BioLiP

PDB CCD ID:

21K

Number of entries in BioLiP:

Chemical formula:

C15 H21 Cl2 N3 O3 S

InChI:

InChI=1S/C15H21Cl2N3O3S/c1-2-24(22,23)19-12-5-7-20(8-6-12)15(21)10-18-14-4-3-11(16)9-13(14)17/h3-4,9,12,18-19H,2,5-8,10H2,1H3

InChIKey:

QFWUINADTOYHEQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[S](=O)(=O)NC1CCN(CC1)C(=O)CNc2ccc(Cl)cc2Cl
ACDLabs 12.01	O=C(N1CCC(NS(=O)(=O)CC)CC1)CNc2ccc(Cl)cc2Cl
OpenEye OEToolkits 1.7.6	CCS(=O)(=O)NC1CCN(CC1)C(=O)CNc2ccc(cc2Cl)Cl

Name:

N-{1-[N-(2,4-dichlorophenyl)glycyl]piperidin-4-yl}ethanesulfonamide

ZINC:

ZINC000095921266

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).