BioLiP

PDB

BioLiP

PDB CCD ID:

A1LX2

Number of entries in BioLiP:

Chemical formula:

C18 H11 F4 N5 O3

InChI:

InChI=1S/C18H11F4N5O3/c19-12-7-10(4-5-11(12)18(20,21)22)27-17(30)26(16(29)14(8-23)25-27)9-15(28)13-3-1-2-6-24-13/h1-8,23H,9H2/b23-8-

InChIKey:

BYGLKGASANHTOA-NYAPKIOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	[H]/N=C\C1=NN(C(=O)N(C1=O)CC(=O)c2ccccn2)c3ccc(c(c3)F)C(F)(F)F
CACTVS 3.385	Fc1cc(ccc1C(F)(F)F)N2N=C(C=N)C(=O)N(CC(=O)c3ccccn3)C2=O
OpenEye OEToolkits 2.0.7	c1ccnc(c1)C(=O)CN2C(=O)C(=NN(C2=O)c3ccc(c(c3)F)C(F)(F)F)C=N

Name:

2-(3-fluoro-4-(trifluoromethyl)phenyl)-6-(iminomethyl)-4-(2-oxo-2-(pyridin-2-yl)ethyl)-1,2,4-triazine-3,5(2H,4H)-dione

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).