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- ChemComp-G8Q: (1~{R},2~{S})-2-[methyl-[(~{R})-(2-methylpropan-2-yl)oxy-oxidanyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: G8Q
NameName: (1~{R},2~{S})-2-[methyl-[(~{R})-(2-methylpropan-2-yl)oxy-oxidanyl-methyl]amino]-2-phenyl-1-(2-sulfanylethylamino)ethanol

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Chemical information

Composition
Formula: C16H28N2O3S / Number of atoms: 50 / Formula weight: 328.47 / Formal charge: 0
Others

6hkb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G8Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HKB
History
Create componentSep 6, 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([CH](O)OC(C)(C)C)[CH]([CH](O)NCCS)c1ccccc1
OpenEye OEToolkits 2.0.6CC(C)(C)OC(N(C)C(c1ccccc1)C(NCCS)O)O

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SMILES CANONICAL

CACTVS 3.385CN([C@H](O)OC(C)(C)C)[C@H]([C@@H](O)NCCS)c1ccccc1
OpenEye OEToolkits 2.0.6CC(C)(C)O[C@H](N(C)[C@@H](c1ccccc1)[C@H](NCCS)O)O

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InChI

InChI 1.03InChI=1S/C16H28N2O3S/c1-16(2,3)21-15(20)18(4)13(14(19)17-10-11-22)12-8-6-5-7-9-12/h5-9,13-15,17,19-20,22H,10-11H2,1-4H3/t13-,14+,15+/m0/s1

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InChIKey

InChI 1.03HBKOTEFSPJNGLF-RRFJBIMHSA-N

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PDB entries

Showing all 1 items

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

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