A1ABY

1-{(1S,4R,5S,6R)-6-hydroxy-4-[(pyridin-2-yl)oxy]-2-azabicyclo[3.3.1]nonan-2-yl}ethan-1-one

Created:	2024-01-04
Last modified:	2024-01-24

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1 entries where A1ABY is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	4
Bond Count	42
Aromatic Bond Count	6

2D diagram of A1ABY

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Chemical Component Summary
Name	1-{(1S,4R,5S,6R)-6-hydroxy-4-[(pyridin-2-yl)oxy]-2-azabicyclo[3.3.1]nonan-2-yl}ethan-1-one
Systematic Name (OpenEye OEToolkits)	1-[(1~{S},4~{R},5~{S},6~{R})-6-oxidanyl-4-pyridin-2-yloxy-2-azabicyclo[3.3.1]nonan-2-yl]ethanone
Formula	C₁₅ H₂₀ N₂ O₃
Molecular Weight	276.331
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(=O)N1CC(Oc2ccccn2)C2CC1CCC2O
SMILES	CACTVS	3.385	CC(=O)N1C[CH](Oc2ccccn2)[CH]3C[CH]1CC[CH]3O
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)N1CC(C2CC1CCC2O)Oc3ccccn3
Canonical SMILES	CACTVS	3.385	CC(=O)N1C[C@H](Oc2ccccn2)[C@H]3C[C@@H]1CC[C@H]3O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(=O)N1C[C@@H]([C@H]2C[C@@H]1CC[C@H]2O)Oc3ccccn3
InChI	InChI	1.06	InChI=1S/C15H20N2O3/c1-10(18)17-9-14(20-15-4-2-3-7-16-15)12-8-11(17)5-6-13(12)19/h2-4,7,11-14,19H,5-6,8-9H2,1H3/t11-,12-,13+,14-/m0/s1
InChIKey	InChI	1.06	FEMVTOSQVHQYPQ-FQUUOJAGSA-N

Related Resource References

Resource Name	Reference
PubChem	169552790

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.