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- ChemComp-G4Z: (1~{R})-2-(4-chloranylphenoxy)-2-methyl-1-[methyl(2-sulfanylethyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: G4Z
NameName: (1~{R})-2-(4-chloranylphenoxy)-2-methyl-1-[methyl(2-sulfanylethyl)amino]propan-1-ol

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Chemical information

Composition
Formula: C13H20ClNO2S / Number of atoms: 38 / Formula weight: 289.821 / Formal charge: 0
Others

6hhp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G4Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HHP
History
Create componentAug 28, 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 3.385CN(CCS)[CH](O)C(C)(C)Oc1ccc(Cl)cc1
OpenEye OEToolkits 2.0.6CC(C)(C(N(C)CCS)O)Oc1ccc(cc1)Cl

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SMILES CANONICAL

CACTVS 3.385CN(CCS)[C@H](O)C(C)(C)Oc1ccc(Cl)cc1
OpenEye OEToolkits 2.0.6CC(C)([C@H](N(C)CCS)O)Oc1ccc(cc1)Cl

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InChI

InChI 1.03InChI=1S/C13H20ClNO2S/c1-13(2,12(16)15(3)8-9-18)17-11-6-4-10(14)5-7-11/h4-7,12,16,18H,8-9H2,1-3H3/t12-/m1/s1

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InChIKey

InChI 1.03AHYZNYDXIBVDSY-GFCCVEGCSA-N

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PDB entries

Showing all 1 items

PDB-6hhp:
Ternary complex of Estrogen Receptor alpha peptide and 14-3-3 sigma C42 mutant bound to disulfide fragment PPI stabilizer 1

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