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- ChemComp-T5N: 2-(4-bromanylphenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide -

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Basic information

EntryDatabase: PDB chemical components / ID: T5N
NameName: 2-(4-bromanylphenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide

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Chemical information

Composition
Formula: C12H16BrNO2S / Number of atoms: 33 / Formula weight: 318.23 / Formal charge: 0
Others

7ba3

Type: non-polymer / PDB classification: HETAIN / Three letter code: T5N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BA3
History
Create componentDec 15, 2020
Initial releaseJul 7, 2021
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(C)(Oc1ccc(Br)cc1)C(=O)NCCS
OpenEye OEToolkits 2.0.7CC(C)(C(=O)NCCS)Oc1ccc(cc1)Br

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SMILES CANONICAL

CACTVS 3.385CC(C)(Oc1ccc(Br)cc1)C(=O)NCCS
OpenEye OEToolkits 2.0.7CC(C)(C(=O)NCCS)Oc1ccc(cc1)Br

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InChI

InChI 1.03InChI=1S/C12H16BrNO2S/c1-12(2,11(15)14-7-8-17)16-10-5-3-9(13)4-6-10/h3-6,17H,7-8H2,1-2H3,(H,14,15)

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InChIKey

InChI 1.03KYRLGFWGXVFTSV-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7ba3:
Cys-42-tethered stabilizer 6 of 14-3-3(sigma)/ERa PPI

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