BioLiP

PDB

BioLiP

PDB CCD ID:

GJ5

Number of entries in BioLiP:

Chemical formula:

C17 H19 F3 N2 O S

InChI:

InChI=1S/C17H19F3N2OS/c1-11(2)9-15-22-14(10-24-15)12-3-5-13(6-4-12)16(23)21-8-7-17(18,19)20/h3-6,10-11H,7-9H2,1-2H3,(H,21,23)

InChIKey:

UBQMCDSKFNKYKI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)Cc1scc(n1)c2ccc(cc2)C(=O)NCCC(F)(F)F
OpenEye OEToolkits 2.0.6	CC(C)Cc1nc(cs1)c2ccc(cc2)C(=O)NCCC(F)(F)F

Name:

4-[2-(2-methylpropyl)-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).