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- ChemComp-G8T: (1~{S})-2,2-diphenyl-1-(2-sulfanylethylamino)propan-1-ol -

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Basic information

EntryDatabase: PDB chemical components / ID: G8T
NameName: (1~{S})-2,2-diphenyl-1-(2-sulfanylethylamino)propan-1-ol

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Chemical information

Composition
Formula: C17H21NOS / Number of atoms: 41 / Formula weight: 287.42 / Formal charge: 0
Others

6hkf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G8T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HKF
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 3.385CC([CH](O)NCCS)(c1ccccc1)c2ccccc2
OpenEye OEToolkits 2.0.6CC(c1ccccc1)(c2ccccc2)C(NCCS)O

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SMILES CANONICAL

CACTVS 3.385CC([C@H](O)NCCS)(c1ccccc1)c2ccccc2
OpenEye OEToolkits 2.0.6CC(c1ccccc1)(c2ccccc2)[C@@H](NCCS)O

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InChI

InChI 1.03InChI=1S/C17H21NOS/c1-17(16(19)18-12-13-20,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16,18-20H,12-13H2,1H3/t16-/m0/s1

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InChIKey

InChI 1.03KDPCPEKIGGUZRH-INIZCTEOSA-N

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PDB entries

Showing all 1 items

PDB-6hkf:
Ternary complex of Estrogen Receptor alpha peptide and 14-3-3 sigma C42 mutant bound to disulfide fragment PPI stabilizer 4

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