Chemical Components in the PDB

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L0B : Summary

Code

L0B

One-letter code

X

Molecule name

Alpha-Lobeline

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl}-1-phenylethanone
OpenEye OEToolkits 1.7.6 2-[(2R,6S)-1-methyl-6-[(2S)-2-oxidanyl-2-phenyl-ethyl]piperidin-2-yl]-1-phenyl-ethanone

Formula

C22 H27 N O2

Formal charge

0

Molecular weight

337.455 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1ccccc1)CC3N(C)C(CC(O)c2ccccc2)CCC3
SMILES CACTVS 3.370 CN1[CH](CCC[CH]1CC(=O)c2ccccc2)C[CH](O)c3ccccc3
SMILES OpenEye OEToolkits 1.7.6 CN1C(CCCC1CC(=O)c2ccccc2)CC(c3ccccc3)O
Canonical SMILES CACTVS 3.370 CN1[C@@H](CCC[C@@H]1CC(=O)c2ccccc2)C[C@H](O)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.7.6 CN1[C@@H](CCC[C@@H]1CC(=O)c2ccccc2)C[C@@H](c3ccccc3)O

IUPAC InChI

InChI=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

IUPAC InChI key

MXYUKLILVYORSK-HBMCJLEFSA-N
L0B

wwPDB Information

Atom count

52 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-19

Last modified at

2014-04-28

Status

Released

Obsoleted

Not Assigned