BioLiP

PDB

BioLiP

PDB CCD ID:

XBH

Number of entries in BioLiP:

Chemical formula:

C19 H16 F3 N3 S

InChI:

InChI=1S/C19H16F3N3S/c20-19(21,22)17-9-15(7-8-23-17)24-10-16-11-25-18(26-16)14-5-3-13(4-6-14)12-1-2-12/h3-9,11-12H,1-2,10H2,(H,23,24)

InChIKey:

MNFFCZFIFAZOEV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1c2ncc(s2)CNc3ccnc(c3)C(F)(F)F)C4CC4
CACTVS 3.385	FC(F)(F)c1cc(NCc2sc(nc2)c3ccc(cc3)C4CC4)ccn1

Name:

~{N}-[[2-(4-cyclopropylphenyl)-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).