ER4

(3R)-3-{[2-benzyl-6-(3-methoxypropoxy)pyridin-3-yl]ethynyl}-1-azabicyclo[2.2.2]octan-3-ol

Created:	2013-06-13
Last modified:	2014-06-18

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2 entries where ER4 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	60
Chiral Atom Count	1
Bond Count	63
Aromatic Bond Count	12

2D diagram of ER4

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Chemical Component Summary
Name	(3R)-3-{[2-benzyl-6-(3-methoxypropoxy)pyridin-3-yl]ethynyl}-1-azabicyclo[2.2.2]octan-3-ol
Systematic Name (OpenEye OEToolkits)	(3R)-3-[2-[6-(3-methoxypropoxy)-2-(phenylmethyl)pyridin-3-yl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
Formula	C₂₅ H₃₀ N₂ O₃
Molecular Weight	406.517
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC4(C#Cc1ccc(OCCCOC)nc1Cc2ccccc2)C3CCN(CC3)C4
SMILES	CACTVS	3.370	COCCCOc1ccc(C#C[C]2(O)CN3CCC2CC3)c(Cc4ccccc4)n1
SMILES	OpenEye OEToolkits	1.7.6	COCCCOc1ccc(c(n1)Cc2ccccc2)C#CC3(CN4CCC3CC4)O
Canonical SMILES	CACTVS	3.370	COCCCOc1ccc(C#C[C@@]2(O)CN3CCC2CC3)c(Cc4ccccc4)n1
Canonical SMILES	OpenEye OEToolkits	1.7.6	COCCCOc1ccc(c(n1)Cc2ccccc2)C#C[C@]3(CN4CCC3CC4)O
InChI	InChI	1.03	InChI=1S/C25H30N2O3/c1-29-16-5-17-30-24-9-8-21(23(26-24)18-20-6-3-2-4-7-20)10-13-25(28)19-27-14-11-22(25)12-15-27/h2-4,6-9,22,28H,5,11-12,14-19H2,1H3/t25-/m1/s1
InChIKey	InChI	1.03	HVIKCINYHLGLMN-RUZDIDTESA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL258503
PubChem	9844255
ChEMBL	CHEMBL258503

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.