BioLiP

PDB

BioLiP

PDB CCD ID:

5N9

Number of entries in BioLiP:

Chemical formula:

C20 H18 Cl F3 N4 O

InChI:

InChI=1S/C20H18ClF3N4O/c1-12(2)29-17-4-3-14(7-16(17)21)19-27-10-13(11-28-19)9-26-15-5-6-25-18(8-15)20(22,23)24/h3-8,10-12H,9H2,1-2H3,(H,25,26)

InChIKey:

FGUVKWPOHXVGKT-UHFFFAOYSA-N

SMILES:

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

Name:

~{N}-[[2-(3-chloranyl-4-propan-2-yloxy-phenyl)pyrimidin-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).