English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry PCM/PTM Related PDB entries

A1LX1

Summary

Name:	6-(iminomethyl)-4-(2-pyridin-2-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione
Formula:	C18 H14 F3 N5 O2
Formal charge:	0
Formula weight:	389.331 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	6-(iminomethyl)-4-(2-pyridin-2-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	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	InChI	1.06	YEBJSFQNRVLLRG-JJFYIABZSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)c1ccc(cc1)N2N=C(C=N)C(=O)N(CCc3ccccn3)C2=O
SMILES	CACTVS	3.385	FC(F)(F)c1ccc(cc1)N2N=C(C=N)C(=O)N(CCc3ccccn3)C2=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[H]/N=C\C1=NN(C(=O)N(C1=O)CCc2ccccn2)c3ccc(cc3)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	c1ccnc(c1)CCN2C(=O)C(=NN(C2=O)c3ccc(cc3)C(F)(F)F)C=N

251801

PDB entries from 2026-04-08

PDB statistics

PDBj update info

Contact PDBj

numon