BioLiP

PDB

BioLiP

PDB CCD ID:

QRX

Number of entries in BioLiP:

Chemical formula:

C24 H23 F2 N7 O

InChI:

InChI=1S/C24H23F2N7O/c1-2-11-33-22(31-32-23(33)21-9-10-27-15-30-21)14-28-17-6-3-5-16(12-17)24(34)29-13-18-19(25)7-4-8-20(18)26/h3-10,12,15,28H,2,11,13-14H2,1H3,(H,29,34)

InChIKey:

VWBSMGFTNCQOMB-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Fc1cccc(F)c1CNC(=O)c2cc(ccc2)NCc4nnc(c3ncncc3)n4CCC
OpenEye OEToolkits 1.7.0	CCCn1c(nnc1c2ccncn2)CNc3cccc(c3)C(=O)NCc4c(cccc4F)F
CACTVS 3.370	CCCn1c(CNc2cccc(c2)C(=O)NCc3c(F)cccc3F)nnc1c4ccncn4

Name:

N-(2,6-difluorobenzyl)-3-({[4-propyl-5-(pyrimidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}amino)benzamide

ChEMBL:

CHEMBL1738878

ZINC:

ZINC000013984048

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).