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L0B

Summary
Name:Alpha-Lobeline
Formula:C22 H27 N O2
Formal charge:0
Formula weight:337.455 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-{(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl}-1-phenylethanone
OpenEye OEToolkits1.7.62-[(2R,6S)-1-methyl-6-[(2S)-2-oxidanyl-2-phenyl-ethyl]piperidin-2-yl]-1-phenyl-ethanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(c1ccccc1)CC3N(C)C(CC(O)c2ccccc2)CCC3
InChIInChI1.03InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1
InChIKeyInChI1.03MXYUKLILVYORSK-HBMCJLEFSA-N
SMILES_CANONICALCACTVS3.370CN1[C@@H](CCC[C@@H]1CC(=O)c2ccccc2)C[C@H](O)c3ccccc3
SMILESCACTVS3.370CN1[CH](CCC[CH]1CC(=O)c2ccccc2)C[CH](O)c3ccccc3
SMILES_CANONICALOpenEye OEToolkits1.7.6CN1[C@@H](CCC[C@@H]1CC(=O)c2ccccc2)C[C@@H](c3ccccc3)O
SMILESOpenEye OEToolkits1.7.6CN1C(CCCC1CC(=O)c2ccccc2)CC(c3ccccc3)O

218853

PDB entries from 2024-04-24

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