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- ChemComp-O56: 1-[4-[4-chloranyl-3-(trifluoromethyl)phenyl]-4-oxidanyl-piperidin... -

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Basic information

EntryDatabase: PDB chemical components / ID: O56
NameName: 1-[4-[4-chloranyl-3-(trifluoromethyl)phenyl]-4-oxidanyl-piperidin-1-yl]-3-[2-(dimethylamino)ethyldisulfanyl]propan-1-one

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Chemical information

Composition
Formula: C19H26ClF3N2O2S2 / Number of atoms: 55 / Formula weight: 471 / Formal charge: 0
Others

8a6f

Type: non-polymer / PDB classification: HETAIN / Three letter code: O56 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8A6F
History
Create componentAug 30, 2022
Initial releaseApr 26, 2023
External linksUniChem / ChemSpider / ChEMBL / PubChem / ZINC / 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)c2ccc(Cl)c(c2)C(F)(F)F
OpenEye OEToolkits 3.1.0.0CN(C)CCSSCCC(=O)N1CCC(CC1)(c2ccc(c(c2)C(F)(F)F)Cl)O

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SMILES CANONICAL

CACTVS 3.385CN(C)CCSSCCC(=O)N1CCC(O)(CC1)c2ccc(Cl)c(c2)C(F)(F)F
OpenEye OEToolkits 3.1.0.0CN(C)CCSSCCC(=O)N1CCC(CC1)(c2ccc(c(c2)C(F)(F)F)Cl)O

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InChI

InChI 1.06InChI=1S/C19H26ClF3N2O2S2/c1-24(2)10-12-29-28-11-5-17(26)25-8-6-18(27,7-9-25)14-3-4-16(20)15(13-14)19(21,22)23/h3-4,13,27H,5-12H2,1-2H3

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InChIKey

InChI 1.06SSTMQKOHFHMVOP-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8a6f:
Small molecule stabilizer (compound 8) for C-RAF and 14-3-3

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