A1LX1

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

Created:	2024-02-08
Last modified:	2025-02-05

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1 entries where A1LX1 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	0
Bond Count	44
Aromatic Bond Count	12

2D diagram of A1LX1

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Chemical Component Summary
Name	6-(iminomethyl)-4-(2-pyridin-2-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione
Systematic Name (OpenEye OEToolkits)	6-(iminomethyl)-4-(2-pyridin-2-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione
Formula	C₁₈ H₁₄ F₃ N₅ O₂
Molecular Weight	389.331
Type	NON-POLYMER

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

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.