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Summary Geometry PCM/PTM Related PDB entries

A1LX2

Summary

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
Formula:	C18 H11 F4 N5 O3
Formal charge:	0
Formula weight:	421.305 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	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	InChI	1.06	BYGLKGASANHTOA-NYAPKIOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1cc(ccc1C(F)(F)F)N2N=C(C=N)C(=O)N(CC(=O)c3ccccn3)C2=O
SMILES	CACTVS	3.385	Fc1cc(ccc1C(F)(F)F)N2N=C(C=N)C(=O)N(CC(=O)c3ccccn3)C2=O
SMILES_CANONICAL	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
SMILES	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

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