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- ChemComp-LOB: LOBELINE -

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Basic information

EntryDatabase: PDB chemical components / ID: LOB
NameName: lobeline
Synonyms: 2-{(2S,6R)-6-[(2R)-2-HYDROXY-2-PHENYLETHYL]-1-METHYLPIPERIDIN-2-YL}-1-PHENYLETHANONE
Commentalkaloid*YM

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Chemical information

Composition
Formula: C22H27NO2 / Number of atoms: 52 / Formula weight: 337.455 / Formal charge: 0
Others

2bys

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LOB / Model coordinates PDB-ID: 2BYS
History
Create componentAug 4, 2005
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / NMRShiftDB / PubChem / PubChem_TPharma / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(c1ccccc1)CC3N(C)C(CC(O)c2ccccc2)CCC3
CACTVS 3.341CN1[CH](CCC[CH]1CC(=O)c2ccccc2)C[CH](O)c3ccccc3
OpenEye OEToolkits 1.5.0CN1C(CCCC1CC(=O)c2ccccc2)CC(c3ccccc3)O

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SMILES CANONICAL

CACTVS 3.341CN1[C@H](CCC[C@H]1CC(=O)c2ccccc2)C[C@@H](O)c3ccccc3
OpenEye OEToolkits 1.5.0C[N@@]1[C@H](CCC[C@H]1CC(=O)c2ccccc2)C[C@H](c3ccccc3)O

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InChI

InChI 1.03InChI=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-/m1/s1

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InChIKey

InChI 1.03MXYUKLILVYORSK-QHAWAJNXSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-{(2S,6R)-6-[(2R)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl}-1-phenylethanone
OpenEye OEToolkits 1.5.02-[(1R,2S,6R)-6-[(2R)-2-hydroxy-2-phenyl-ethyl]-1-methyl-piperidin-2-yl]-1-phenyl-ethanone

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PDB entries

Showing all 1 items

PDB-2bys:
CRYSTAL STRUCTURE OF ACHBP FROM APLYSIA CALIFORNICA IN complex with lobeline

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