BioLiP

PDB

BioLiP

PDB CCD ID:

A1I6H

Number of entries in BioLiP:

Chemical formula:

C15 H11 F3 N2 O2 S

InChI:

InChI=1S/C15H11F3N2O2S/c16-15(17,18)11-5-3-4-10(8-11)9-14-19-12-6-1-2-7-13(12)23(21,22)20-14/h1-8H,9H2,(H,19,20)

InChIKey:

IXHISIYNGIIOEL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)N=C(NS2(=O)=O)Cc3cccc(c3)C(F)(F)F
CACTVS 3.385	FC(F)(F)c1cccc(CC2=Nc3ccccc3[S](=O)(=O)N2)c1

Name:

3-[[3-(trifluoromethyl)phenyl]methyl]-2~{H}-1$l^{6},2,4-benzothiadiazine 1,1-dioxide

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).