BioLiP

PDB

BioLiP

PDB CCD ID:

9ZL

Number of entries in BioLiP:

Chemical formula:

C19 H17 Cl F3 N3 O S

InChI:

InChI=1S/C19H17ClF3N3OS/c1-11(2)27-16-4-3-12(7-15(16)20)18-26-10-14(28-18)9-25-13-5-6-24-17(8-13)19(21,22)23/h3-8,10-11H,9H2,1-2H3,(H,24,25)

InChIKey:

GQVXDNRONWTUJQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)Oc1ccc(cc1Cl)c2sc(CNc3ccnc(c3)C(F)(F)F)cn2
OpenEye OEToolkits 2.0.7	CC(C)Oc1ccc(cc1Cl)c2ncc(s2)CNc3ccnc(c3)C(F)(F)F

Name:

~{N}-[[2-(3-chloranyl-4-propan-2-yloxy-phenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine

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).