BioLiP

PDB

BioLiP

PDB CCD ID:

QRW

Number of entries in BioLiP:

Chemical formula:

C24 H21 F3 N6 O

InChI:

InChI=1S/C24H21F3N6O/c1-33-21(31-32-22(33)16-9-11-28-12-10-16)15-29-19-7-4-6-17(13-19)23(34)30-14-18-5-2-3-8-20(18)24(25,26)27/h2-13,29H,14-15H2,1H3,(H,30,34)

InChIKey:

WFOVEDJTASPCIR-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	FC(F)(F)c1ccccc1CNC(=O)c4cc(NCc3nnc(c2ccncc2)n3C)ccc4
OpenEye OEToolkits 1.7.0	Cn1c(nnc1c2ccncc2)CNc3cccc(c3)C(=O)NCc4ccccc4C(F)(F)F
CACTVS 3.370	Cn1c(CNc2cccc(c2)C(=O)NCc3ccccc3C(F)(F)F)nnc1c4ccncc4

Name:

3-({[4-methyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}amino)-N-[2-(trifluoromethyl)benzyl]benzamide

ChEMBL:

CHEMBL1738877

ZINC:

ZINC000038226912

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).