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- ChemComp-T5Q: 2-[3,5-bis(fluoranyl)phenoxy]-2-methyl-~{N}-(2-sulfanylethyl)prop... -

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Basic information

EntryDatabase: PDB chemical components / ID: T5Q
NameName: 2-[3,5-bis(fluoranyl)phenoxy]-2-methyl-~{N}-(2-sulfanylethyl)propanamide

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Chemical information

Composition
Formula: C12H15F2NO2S / Number of atoms: 33 / Formula weight: 275.315 / Formal charge: 0
Others

7ba6

Type: non-polymer / PDB classification: HETAIN / Three letter code: T5Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BA6
History
Create componentDec 15, 2020
Initial releaseJul 7, 2021
External linksUniChem / ChemSpider / PubChem / 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 3.385CC(C)(Oc1cc(F)cc(F)c1)C(=O)NCCS
OpenEye OEToolkits 2.0.7CC(C)(C(=O)NCCS)Oc1cc(cc(c1)F)F

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SMILES CANONICAL

CACTVS 3.385CC(C)(Oc1cc(F)cc(F)c1)C(=O)NCCS
OpenEye OEToolkits 2.0.7CC(C)(C(=O)NCCS)Oc1cc(cc(c1)F)F

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InChI

InChI 1.03InChI=1S/C12H15F2NO2S/c1-12(2,11(16)15-3-4-18)17-10-6-8(13)5-9(14)7-10/h5-7,18H,3-4H2,1-2H3,(H,15,16)

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InChIKey

InChI 1.03HNNHYHUTCFDRHL-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7ba6:
Cys-42-tethered stabilizer 8 of 14-3-3(sigma)/ERa PPI

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