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- ChemComp-OYI: 3-fluoranyl-4-methanoyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide -

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Basic information

EntryDatabase: PDB chemical components / ID: OYI
NameName: 3-fluoranyl-4-methanoyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide

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Chemical information

Composition
Formula: C11H12FNO2S / Number of atoms: 28 / Formula weight: 241.282 / Formal charge: 0
Others

8b4q

Type: non-polymer / PDB classification: HETAIN / Three letter code: OYI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8B4Q
History
Create componentSep 28, 2022
Modify aromatic flagSep 29, 2022
Initial releaseMar 29, 2023
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

CACTVS 3.385CN(CCS)C(=O)c1ccc(C=O)c(F)c1
OpenEye OEToolkits 3.1.0.0CN(CCS)C(=O)c1ccc(c(c1)F)C=O

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SMILES CANONICAL

CACTVS 3.385CN(CCS)C(=O)c1ccc(C=O)c(F)c1
OpenEye OEToolkits 3.1.0.0CN(CCS)C(=O)c1ccc(c(c1)F)C=O

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InChI

InChI 1.06InChI=1S/C11H12FNO2S/c1-13(4-5-16)11(15)8-2-3-9(7-14)10(12)6-8/h2-3,6-7,16H,4-5H2,1H3

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InChIKey

InChI 1.06IDNFWLDGQTXDHK-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8b4q:
Ternary structure of 14-3-3s, ERRg phosphopeptide and dual-reactive compound 5

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