BioLiP

PDB

BioLiP

PDB CCD ID:

GGN

Number of entries in BioLiP:

Chemical formula:

C21 H20 F3 N3 O S

InChI:

InChI=1S/C21H20F3N3OS/c1-2-3-17-12-16(8-10-25-17)20-27-18(13-29-20)14-4-6-15(7-5-14)19(28)26-11-9-21(22,23)24/h4-8,10,12-13H,2-3,9,11H2,1H3,(H,26,28)

InChIKey:

QQMRZMWCFAMSQQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCc1cc(ccn1)c2scc(n2)c3ccc(cc3)C(=O)NCCC(F)(F)F
OpenEye OEToolkits 2.0.6	CCCc1cc(ccn1)c2nc(cs2)c3ccc(cc3)C(=O)NCCC(F)(F)F

Name:

4-[2-(2-propylpyridin-4-yl)-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).