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- ChemComp-7II: Sulfoxaflor -

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Basic information

EntryDatabase: PDB chemical components / ID: 7II
NameName: Sulfoxaflor
Synonyms: [methyl-oxidanylidene-[1-[6-(trifluoromethyl)pyridin-3-yl]ethyl]-$l^{6}-sulfanylidene]cyanamide
Commentneurotoxin*YM

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Chemical information

Composition
Formula: C10H10F3N3OS / Number of atoms: 28 / Formula weight: 277.266 / Formal charge: 0
Others

7pd6

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7II / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7PD6
History
Create componentAug 5, 2021
Initial releaseFeb 2, 2022
External linksUniChem / ChemSpider / ChEBI / PubChem / SureChEMBL / 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 3.385C[CH](c1ccc(nc1)C(F)(F)F)[S](C)(=O)=NC#N
OpenEye OEToolkits 2.0.7CC(c1ccc(nc1)C(F)(F)F)S(=NC#N)(=O)C

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SMILES CANONICAL

CACTVS 3.385C[C@@H](c1ccc(nc1)C(F)(F)F)[S@@](C)(=O)=NC#N
OpenEye OEToolkits 2.0.7CC(c1ccc(nc1)C(F)(F)F)[S@](=NC#N)(=O)C

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InChI

InChI 1.03InChI=1S/C10H10F3N3OS/c1-7(18(2,17)16-6-14)8-3-4-9(15-5-8)10(11,12)13/h3-5,7H,1-2H3/t7-,18+/m0/s1

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InChIKey

InChI 1.03ZVQOOHYFBIDMTQ-ULCDLSAGSA-N

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PDB entries

Showing all 1 items

PDB-7pd6:
Crystal structure of Lymnaea stagnalis Acetylcholine-binding protein (Ls-AChBP) Q55R/M114V double mutant complexed with Sulfoxaflor

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