BioLiP

PDB

BioLiP

PDB CCD ID:

1LF

Number of entries in BioLiP:

Chemical formula:

C19 H23 F3 N6 O

InChI:

InChI=1S/C19H23F3N6O/c1-12-25-17(23-2)27-18(26-12)28-9-7-13(8-10-28)16(29)24-11-14-5-3-4-6-15(14)19(20,21)22/h3-6,13H,7-11H2,1-2H3,(H,24,29)(H,23,25,26,27)

InChIKey:

BUWQYHYHSQTERY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CNc1nc(C)nc(n1)N2CCC(CC2)C(=O)NCc3ccccc3C(F)(F)F
ACDLabs 12.01	FC(F)(F)c1ccccc1CNC(=O)C3CCN(c2nc(nc(n2)C)NC)CC3
OpenEye OEToolkits 1.7.6	Cc1nc(nc(n1)N2CCC(CC2)C(=O)NCc3ccccc3C(F)(F)F)NC

Name:

1-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]-N-[2-(trifluoromethyl)benzyl]piperidine-4-carboxamide

ChEMBL:

CHEMBL2392714

ZINC:

ZINC000095921167

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).