BS1

(3-EXO)-3-(10,11-DIHYDRO-5H-DIBENZO[A,D][7]ANNULEN-5-YLOXY)-8,8-DIMETHYL-8-AZONIABICYCLO[3.2.1]OCTANE

Created:2009-01-16
Last modified:  2011-06-04

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Chemical Details

Formal Charge1
Atom Count56
Chiral Atom Count3
Bond Count60
Aromatic Bond Count12
2D diagram of BS1
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Chemical Component Summary

Name(3-EXO)-3-(10,11-DIHYDRO-5H-DIBENZO[A,D][7]ANNULEN-5-YLOXY)-8,8-DIMETHYL-8-AZONIABICYCLO[3.2.1]OCTANE
Systematic Name (OpenEye OEToolkits)n/a
FormulaC24 H30 N O
Molecular Weight348.501
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O(C3c1ccccc1CCc2ccccc23)C5CC4[N+](C)(C(CC4)C5)C
SMILESCACTVS3.352C[N+]1(C)[CH]2CC[CH]1CC(C2)O[CH]3c4ccccc4CCc5ccccc35
SMILESOpenEye OEToolkits1.6.1C[N+]1(C2CCC1CC(C2)OC3c4ccccc4CCc5c3cccc5)C
Canonical SMILESCACTVS3.352 C[N+]1(C)[C@H]2CC[C@@H]1CC(C2)O[C@@H]3c4ccccc4CCc5ccccc35
Canonical SMILESOpenEye OEToolkits1.6.1 C[N+]1([C@H]2CC[C@@H]1CC(C2)OC3c4ccccc4CCc5c3cccc5)C
InChIInChI1.03 InChI=1S/C24H30NO/c1-25(2)19-13-14-20(25)16-21(15-19)26-24-22-9-5-3-7-17(22)11-12-18-8-4-6-10-23(18)24/h3-10,19-21,24H,11-16H2,1-2H3/q+1/t19-,20+,21-
InChIKeyInChI1.03 BADPXOSJBUEVTR-WKCHPHFGSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB07494 
Name(3-EXO)-3-(10,11-DIHYDRO-5H-DIBENZO[A,D][7]ANNULEN-5-YLOXY)-8,8-DIMETHYL-8-AZONIABICYCLO[3.2.1]OCTANE
Groups experimental
Synonyms(3-EXO)-3-(10,11-DIHYDRO-5H-DIBENZO[A,D][7]ANNULEN-5-YLOXY)-8,8-DIMETHYL-8-AZONIABICYCLO[3.2.1]OCTANE

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
NameTarget SequencePharmacological ActionActions
CHRNA7-FAM7A fusion proteinMQKYCIYQHFQFQLLIQHLWIAANCDIADERFDATFHTNVLVNSSGHCQY...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682