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- ChemComp-C5E: (1R,5S)-1,2,3,4,5,6-HEXAHYDRO-8H-1,5-METHANOPYRIDO[1,2-A][1,5]DIA... -

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Basic information

EntryDatabase: PDB chemical components / ID: C5E
NameName: (1R,5S)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-A][1,5]diazocin-8-one
Synonyms: CYTISINE

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Chemical information

Composition
Formula: C11H14N2O / Number of atoms: 28 / Formula weight: 190.242 / Formal charge: 0
Others

4afo
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C5E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4AFO
History
Create componentJan 23, 2012
Other modificationApr 28, 2014
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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 12.01O=C1C=CC=C2N1CC3CNCC2C3
CACTVS 3.370O=C1C=CC=C2[CH]3CNC[CH](C3)CN12
OpenEye OEToolkits 1.7.6C1C2CNCC1C3=CC=CC(=O)N3C2

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SMILES CANONICAL

CACTVS 3.370O=C1C=CC=C2[C@H]3CNC[C@H](C3)CN12
OpenEye OEToolkits 1.7.6C1[C@H]2CNC[C@@H]1C3=CC=CC(=O)N3C2

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InChI

InChI 1.03InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1

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InChIKey

InChI 1.03ANJTVLIZGCUXLD-DTWKUNHWSA-N

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PDB entries

Showing all 2 items

PDB-4bqt:
Aplysia californica AChBP in complex with Cytisine

PDB-5syo:
Crystal structure of a chimeric acetylcholine binding protein from Aplysia californica (Ac-AChBP) containing loop C from the human alpha 3 nicotinic acetylcholine receptor in complex with Cytisine

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