BioLiP

PDB

BioLiP

PDB CCD ID:

GJ8

Number of entries in BioLiP:

Chemical formula:

C20 H18 F3 N3 O3 S2

InChI:

InChI=1S/C20H18F3N3O3S2/c21-20(22,23)10-11-24-19(27)15-8-6-14(7-9-15)17-13-30-18(26-17)12-25-31(28,29)16-4-2-1-3-5-16/h1-9,13,25H,10-12H2,(H,24,27)

InChIKey:

WQGRXKYBROIBEJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(cc1)S(=O)(=O)NCc2nc(cs2)c3ccc(cc3)C(=O)NCCC(F)(F)F
CACTVS 3.385	FC(F)(F)CCNC(=O)c1ccc(cc1)c2csc(CN[S](=O)(=O)c3ccccc3)n2

Name:

4-[2-(phenylsulfonylaminomethyl)-1,3-thiazol-4-yl]-~{N}-[3,3,3-tris(fluoranyl)propyl]benzamide

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).