BioLiP

PDB

BioLiP

PDB CCD ID:

ZN4

Number of entries in BioLiP:

Chemical formula:

C13 H21 Cl N2 O2 S

InChI:

InChI=1S/C13H21ClN2O2S/c1-3-16(4-2)10-9-15-19(17,18)11-12-5-7-13(14)8-6-12/h5-8,15H,3-4,9-11H2,1-2H3

InChIKey:

MKQJIDUAXALKCV-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1ccc(cc1)CS(=O)(=O)NCCN(CC)CC
OpenEye OEToolkits 1.9.2	CCN(CC)CCNS(=O)(=O)Cc1ccc(cc1)Cl
CACTVS 3.385	CCN(CC)CCN[S](=O)(=O)Cc1ccc(Cl)cc1

Name:

1-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]methanesulfonamide

ChEMBL:

CHEMBL3087808

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).