3YS

N-{3-[(4aS,7aS)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide

Created:	2014-12-10
Last modified:	2014-12-24

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1 entries where 3YS is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	2
Bond Count	46
Aromatic Bond Count	12

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Chemical Component Summary
Name	N-{3-[(4aS,7aS)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide
Systematic Name (OpenEye OEToolkits)	N-[3-[(4aS,7aS)-2-azanyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluoranyl-phenyl]-5-fluoranyl-pyridine-2-carboxamide
Formula	C₁₈ H₁₆ F₂ N₄ O₂ S
Molecular Weight	390.407
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc(nc1)C(=O)Nc2cc(c(F)cc2)C43N=C(SCC3COC4)N
SMILES	CACTVS	3.385	NC1=N[C]2(COC[CH]2CS1)c3cc(NC(=O)c4ccc(F)cn4)ccc3F
SMILES	OpenEye OEToolkits	1.9.2	c1cc(c(cc1NC(=O)c2ccc(cn2)F)C34COCC3CSC(=N4)N)F
Canonical SMILES	CACTVS	3.385	NC1=N[C@]2(COC[C@H]2CS1)c3cc(NC(=O)c4ccc(F)cn4)ccc3F
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1cc(c(cc1NC(=O)c2ccc(cn2)F)[C@]34COC[C@H]3CSC(=N4)N)F
InChI	InChI	1.03	InChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1
InChIKey	InChI	1.03	NIDRNVHMMDAAIK-YPMLDQLKSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB12547
Name	LY-2886721
Groups	investigational
Description	LY2886721 has been used in trials studying the basic science of Alzheimer's Disease.
Synonyms	LY-2886721
Categories	Heterocyclic Compounds, Fused-Ring Pyridines
CAS number	1262036-50-9