BioLiP

PDB

BioLiP

PDB CCD ID:

HOT

Number of entries in BioLiP:

Chemical formula:

C26 H25 F3 N8 O2

InChI:

InChI=1S/C26H25F3N8O2/c1-16-5-6-17(22(39)31-19-4-2-3-18(14-19)26(27,28)29)13-21(16)32-23-33-24(36-10-7-20(38)8-11-36)35-25(34-23)37-12-9-30-15-37/h2-6,9,12-15,20,38H,7-8,10-11H2,1H3,(H,31,39)(H,32,33,34,35)

InChIKey:

ZHVJHWWEVILTJQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1ccc(cc1Nc2nc(nc(n2)N3CCC(CC3)O)n4ccnc4)C(=O)Nc5cccc(c5)C(F)(F)F
CACTVS 3.385	Cc1ccc(cc1Nc2nc(nc(n2)n3ccnc3)N4CCC(O)CC4)C(=O)Nc5cccc(c5)C(F)(F)F

Name:

3-[[4-imidazol-1-yl-6-(4-oxidanylpiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]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).