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- ChemComp-7IE: Flupyradifurone -

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Basic information

EntryDatabase: PDB chemical components / ID: 7IE
NameName: Flupyradifurone
Synonyms: 3-[2,2-bis(fluoranyl)ethyl-[(6-chloranylpyridin-3-yl)methyl]amino]-2~{H}-furan-5-one

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Chemical information

Composition
Formula: C12H11ClF2N2O2 / Number of atoms: 30 / Formula weight: 288.678 / Formal charge: 0
Others

7pdb

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7IE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7PDB
History
Create componentAug 5, 2021
Initial releaseFeb 2, 2022
External linksUniChem / ChemSpider / ChEBI / ChEMBL / ChemicalBook / CompTox / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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

CACTVS 3.385FC(F)CN(Cc1ccc(Cl)nc1)C2=CC(=O)OC2
OpenEye OEToolkits 2.0.7c1cc(ncc1CN(CC(F)F)C2=CC(=O)OC2)Cl

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SMILES CANONICAL

CACTVS 3.385FC(F)CN(Cc1ccc(Cl)nc1)C2=CC(=O)OC2
OpenEye OEToolkits 2.0.7c1cc(ncc1CN(CC(F)F)C2=CC(=O)OC2)Cl

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InChI

InChI 1.03InChI=1S/C12H11ClF2N2O2/c13-10-2-1-8(4-16-10)5-17(6-11(14)15)9-3-12(18)19-7-9/h1-4,11H,5-7H2

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InChIKey

InChI 1.03QOIYTRGFOFZNKF-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7pdb:
Crystal structure of Lymnaea stagnalis Acetylcholine-binding protein (Ls-AChBP) Q55R/M114V double mutant complexed with Flupyradifurone

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