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- ChemComp-L6L: 3-[2-(dimethylamino)ethyldisulfanyl]-1-[4-oxidanyl-4-[3-(trifluor... -

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Basic information

EntryDatabase: PDB chemical components / ID: L6L
NameName: 3-[2-(dimethylamino)ethyldisulfanyl]-1-[4-oxidanyl-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one

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Chemical information

Composition
Formula: C19H27F3N2O2S2 / Number of atoms: 55 / Formula weight: 436.555 / Formal charge: 0
Others

8a6h

Type: non-polymer / PDB classification: HETAIN / Three letter code: L6L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8A6H
History
Create componentJun 20, 2022
Modify descriptorAug 22, 2022
Modify leaving atom flagSep 4, 2022
Initial releaseApr 26, 2023
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(C)CCSSCCC(=O)N1CCC(O)(CC1)c2cccc(c2)C(F)(F)F
OpenEye OEToolkits 3.1.0.0CN(C)CCSSCCC(=O)N1CCC(CC1)(c2cccc(c2)C(F)(F)F)O

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SMILES CANONICAL

CACTVS 3.385CN(C)CCSSCCC(=O)N1CCC(O)(CC1)c2cccc(c2)C(F)(F)F
OpenEye OEToolkits 3.1.0.0CN(C)CCSSCCC(=O)N1CCC(CC1)(c2cccc(c2)C(F)(F)F)O

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InChI

InChI 1.06InChI=1S/C19H27F3N2O2S2/c1-23(2)11-13-28-27-12-6-17(25)24-9-7-18(26,8-10-24)15-4-3-5-16(14-15)19(20,21)22/h3-5,14,26H,6-13H2,1-2H3

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InChIKey

InChI 1.06ODOXOFKRBGHUGR-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8a6h:
Small molecule stabilizer (compound 7) for C-RAF and 14-3-3

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