BioLiP

PDB

BioLiP

PDB CCD ID:

21R

Number of entries in BioLiP:

Chemical formula:

C17 H25 Cl2 N3 O3 S

InChI:

InChI=1S/C17H25Cl2N3O3S/c1-3-12-9-14(18)15(19)10-16(12)20-11-17(23)22-7-5-13(6-8-22)21-26(24,25)4-2/h9-10,13,20-21H,3-8,11H2,1-2H3

InChIKey:

PGWCCYGESSQJDE-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(N1CCC(NS(=O)(=O)CC)CC1)CNc2cc(Cl)c(Cl)cc2CC
OpenEye OEToolkits 1.7.6	CCc1cc(c(cc1NCC(=O)N2CCC(CC2)NS(=O)(=O)CC)Cl)Cl
CACTVS 3.385	CCc1cc(Cl)c(Cl)cc1NCC(=O)N2CCC(CC2)N[S](=O)(=O)CC

Name:

N-{1-[N-(4,5-dichloro-2-ethylphenyl)glycyl]piperidin-4-yl}ethanesulfonamide

ZINC:

ZINC000095921201

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).