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Summary Geometry Related PDB entries

A3W

Summary

Name:	5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyridin-2-amine
Synonyms:	PQR309
Formula:	C17 H20 F3 N7 O2
Formal charge:	0
Formula weight:	411.382 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyridin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C17H20F3N7O2/c18-17(19,20)12-9-13(21)22-10-11(12)14-23-15(26-1-5-28-6-2-26)25-16(24-14)27-3-7-29-8-4-27/h9-10H,1-8H2,(H2,21,22)
InChIKey	InChI	1.03	ADGGYDAFIHSYFI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1cc(c(cn1)c2nc(nc(n2)N3CCOCC3)N4CCOCC4)C(F)(F)F
SMILES	CACTVS	3.385	Nc1cc(c(cn1)c2nc(nc(n2)N3CCOCC3)N4CCOCC4)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1c(c(cnc1N)c2nc(nc(n2)N3CCOCC3)N4CCOCC4)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.6	c1c(c(cnc1N)c2nc(nc(n2)N3CCOCC3)N4CCOCC4)C(F)(F)F

220113

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