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Summary Geometry Related PDB entries

QNB

Summary

Name:	(3R)-1-azabicyclo[2.2.2]oct-3-yl hydroxy(diphenyl)acetate
Formula:	C21 H23 N O3
Formal charge:	0
Formula weight:	337.412 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3R)-1-azabicyclo[2.2.2]oct-3-yl hydroxy(diphenyl)acetate
OpenEye OEToolkits	1.7.6	[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-oxidanyl-2,2-diphenyl-ethanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC2C1CCN(CC1)C2)C(O)(c3ccccc3)c4ccccc4
InChI	InChI	1.03	InChI=1S/C21H23NO3/c23-20(25-19-15-22-13-11-16(19)12-14-22)21(24,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,16,19,24H,11-15H2/t19-/m0/s1
InChIKey	InChI	1.03	HGMITUYOCPPQLE-IBGZPJMESA-N
SMILES_CANONICAL	CACTVS	3.370	OC(C(=O)O[C@H]1CN2CCC1CC2)(c3ccccc3)c4ccccc4
SMILES	CACTVS	3.370	OC(C(=O)O[CH]1CN2CCC1CC2)(c3ccccc3)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc(cc1)C(c2ccccc2)(C(=O)O[C@H]3CN4CCC3CC4)O
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)C(c2ccccc2)(C(=O)OC3CN4CCC3CC4)O

222926

건을2024-07-24부터공개중

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