Chemical Components in the PDB

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LOB : Summary

Code

LOB

One-letter code

X

Molecule name

LOBELINE

Synonyms

2-{(2S,6R)-6-[(2R)-2-HYDROXY-2-PHENYLETHYL]-1-METHYLPIPERIDIN-2-YL}-1-PHENYLETHANONE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-{(2S,6R)-6-[(2R)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl}-1-phenylethanone
OpenEye OEToolkits 1.5.0 2-[(1R,2S,6R)-6-[(2R)-2-hydroxy-2-phenyl-ethyl]-1-methyl-piperidin-2-yl]-1-phenyl-ethanone

Formula

C22 H27 N O2

Formal charge

0

Molecular weight

337.455 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c1ccccc1)CC3N(C)C(CC(O)c2ccccc2)CCC3
SMILES CACTVS 3.341 CN1[CH](CCC[CH]1CC(=O)c2ccccc2)C[CH](O)c3ccccc3
SMILES OpenEye OEToolkits 1.5.0 CN1C(CCCC1CC(=O)c2ccccc2)CC(c3ccccc3)O
Canonical SMILES CACTVS 3.341 CN1[C@H](CCC[C@H]1CC(=O)c2ccccc2)C[C@@H](O)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.5.0 C[N@@]1[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-/m1/s1

IUPAC InChI key

MXYUKLILVYORSK-QHAWAJNXSA-N
LOB

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

2005-08-04

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned