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- ChemComp-GEH: 2-(4-chloranylphenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide -

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Basic information

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

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Chemical information

Composition
Formula: C12H16ClNO2S / Number of atoms: 33 / Formula weight: 273.779 / Formal charge: 0
Others

6hmt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GEH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HMT
History
Create componentSep 13, 2018
Initial releaseFeb 27, 2019
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 3.385CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCS
OpenEye OEToolkits 2.0.6CC(C)(C(=O)NCCS)Oc1ccc(cc1)Cl

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SMILES CANONICAL

CACTVS 3.385CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCS
OpenEye OEToolkits 2.0.6CC(C)(C(=O)NCCS)Oc1ccc(cc1)Cl

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InChI

InChI 1.03InChI=1S/C12H16ClNO2S/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 1.03NDZCOUBEYALMJI-UHFFFAOYSA-N

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PDB entries

Showing all 5 items

PDB-6hmt:
Ternary complex of Estrogen Receptor alpha peptide and 14-3-3 sigma C42 mutant bound to disulfide fragment PPI stabilizer 2

PDB-8bzb:
co-soak stabilizers for ERa - 14-3-3 interaction (884_AZ275)

PDB-8bzc:
co-soaked stabilizers for ERa - 14-3-3 interaction (884_AZ244)

PDB-8bzw:
Co-soaked stabilizers for ERa - 14-3-3 interaction (844_AZ210)

PDB-8c04:
Co-soaked stabilizers for ERa - 14-3-3 interaction (884_AZ354)

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