BioLiP

PDB

BioLiP

PDB CCD ID:

Z5K

Number of entries in BioLiP:

Chemical formula:

C13 H19 F3 N2 O2 S

InChI:

InChI=1S/C13H19F3N2O2S/c1-3-18(4-2)9-8-17-21(19,20)12-7-5-6-11(10-12)13(14,15)16/h5-7,10,17H,3-4,8-9H2,1-2H3

InChIKey:

LCVUXYUASXEIMC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CCN(CC)CCNS(=O)(=O)c1cccc(c1)C(F)(F)F
CACTVS 3.385	CCN(CC)CCN[S](=O)(=O)c1cccc(c1)C(F)(F)F
ACDLabs 12.01	O=S(=O)(NCCN(CC)CC)c1cc(ccc1)C(F)(F)F

Name:

N-[2-(diethylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide

ChEMBL:

CHEMBL3087815

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).