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- ChemComp-FN1: 5-fluoronicotine -

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Basic information

EntryDatabase: PDB chemical components / ID: FN1
NameName: 5-fluoronicotine / Synonyms: 3-fluoro-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine

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Chemical information

Composition
Formula: C10H13FN2 / Number of atoms: 26 / Formula weight: 180.222 / Formal charge: 0
Others

5bp0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FN1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5BP0
History
Create componentMay 28, 2015
Other modificationMay 29, 2015
Initial releaseJun 24, 2015
Other modificationJun 27, 2020
Modify synonymsMar 1, 2021
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 12.01Fc1cncc(c1)C2CCCN2C
CACTVS 3.385CN1CCC[CH]1c2cncc(F)c2
OpenEye OEToolkits 1.9.2CN1CCCC1c2cc(cnc2)F

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SMILES CANONICAL

CACTVS 3.385CN1CCC[C@H]1c2cncc(F)c2
OpenEye OEToolkits 1.9.2CN1CCC[C@H]1c2cc(cnc2)F

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InChI

InChI 1.03InChI=1S/C10H13FN2/c1-13-4-2-3-10(13)8-5-9(11)7-12-6-8/h5-7,10H,2-4H2,1H3/t10-/m0/s1

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InChIKey

InChI 1.03WEACEDDYURLEPK-JTQLQIEISA-N

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SYSTEMATIC NAME

ACDLabs 12.013-fluoro-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine
OpenEye OEToolkits 1.9.23-fluoranyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine

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PDB entries

Showing all 1 items

PDB-5bp0:
X-ray crystal structure of Lymnaea stagnalis acetylcholine binding protein (Ls-AChBP) in complex with 5-Fluoronicotine (TI-4650)

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