BioLiP

PDB

BioLiP

PDB CCD ID:

A1LX1

Number of entries in BioLiP:

Chemical formula:

C18 H14 F3 N5 O2

InChI:

InChI=1S/C18H14F3N5O2/c19-18(20,21)12-4-6-14(7-5-12)26-17(28)25(16(27)15(11-22)24-26)10-8-13-3-1-2-9-23-13/h1-7,9,11,22H,8,10H2/b22-11-

InChIKey:

YEBJSFQNRVLLRG-JJFYIABZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccnc(c1)CCN2C(=O)C(=NN(C2=O)c3ccc(cc3)C(F)(F)F)C=N
CACTVS 3.385	FC(F)(F)c1ccc(cc1)N2N=C(C=N)C(=O)N(CCc3ccccn3)C2=O
OpenEye OEToolkits 2.0.7	[H]/N=C\C1=NN(C(=O)N(C1=O)CCc2ccccn2)c3ccc(cc3)C(F)(F)F

Name:

6-(iminomethyl)-4-(2-pyridin-2-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-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).