BioLiP

PDB

BioLiP

PDB CCD ID:

Q4Q

Number of entries in BioLiP:

Chemical formula:

C14 H24 N2 O2 S

InChI:

InChI=1S/C14H24N2O2S/c1-4-16(5-2)11-10-15-19(17,18)12-14-8-6-13(3)7-9-14/h6-9,15H,4-5,10-12H2,1-3H3

InChIKey:

LLYDBPSCQPGQNQ-UHFFFAOYSA-N

SMILES:

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

Name:

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

ChEMBL:

CHEMBL3087806

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).