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Summary Geometry Related PDB entries

A1ABY

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
Formula:	C15 H20 N2 O3
Formal charge:	0
Formula weight:	276.331 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-{(1S,4R,5S,6R)-6-hydroxy-4-[(pyridin-2-yl)oxy]-2-azabicyclo[3.3.1]nonan-2-yl}ethan-1-one
OpenEye OEToolkits	2.0.7	1-[(1~{S},4~{R},5~{S},6~{R})-6-oxidanyl-4-pyridin-2-yloxy-2-azabicyclo[3.3.1]nonan-2-yl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(=O)N1CC(Oc2ccccn2)C2CC1CCC2O
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
SMILES_CANONICAL	CACTVS	3.385	CC(=O)N1C[C@H](Oc2ccccn2)[C@H]3C[C@@H]1CC[C@H]3O
SMILES	CACTVS	3.385	CC(=O)N1C[CH](Oc2ccccn2)[CH]3C[CH]1CC[CH]3O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)N1C[C@@H]([C@H]2C[C@@H]1CC[C@H]2O)Oc3ccccn3
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)N1CC(C2CC1CCC2O)Oc3ccccn3

225946

PDB entries from 2024-10-09

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