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- ChemComp-GE8: 2-(4-chloranylphenoxy)-2-methyl-~{N}-(3-sulfanylpropyl)propanamide -

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Basic information

EntryDatabase: PDB chemical components / ID: GE8
NameName: 2-(4-chloranylphenoxy)-2-methyl-~{N}-(3-sulfanylpropyl)propanamide

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Chemical information

Composition
Formula: C13H18ClNO2S / Number of atoms: 36 / Formula weight: 287.806 / Formal charge: 0
Others

6hmu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GE8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HMU
History
Create componentSep 13, 2018
Initial releaseFeb 27, 2019
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)(Oc1ccc(Cl)cc1)C(=O)NCCCS
OpenEye OEToolkits 2.0.6CC(C)(C(=O)NCCCS)Oc1ccc(cc1)Cl

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C13H18ClNO2S/c1-13(2,12(16)15-8-3-9-18)17-11-6-4-10(14)5-7-11/h4-7,18H,3,8-9H2,1-2H3,(H,15,16)

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InChIKey

InChI 1.03NOEIHAKSVWIMBY-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6hmu:
Ternary complex of Estrogen Receptor alpha peptide and 14-3-3 sigma C45 mutant bound to disulfide fragment PPI stabilizer 6

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