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- ChemComp-L7U: ~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]-1-[(2~{R})-2-(6-... -

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Basic information

EntryDatabase: PDB chemical components / ID: L7U
NameName: ~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]-1-[(2~{R})-2-(6-methoxynaphthalen-2-yl)propanoyl]piperidine-4-carboxamide

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Chemical information

Composition
Formula: C26H37N3O3S2 / Number of atoms: 71 / Formula weight: 503.72 / Formal charge: 0
Others

8a68

Type: non-polymer / PDB classification: HETAIN / Three letter code: L7U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8A68
History
Create componentJun 20, 2022
Modify descriptorAug 22, 2022
Initial releaseApr 26, 2023
External linksUniChem / ChemSpider / 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 3.385COc1ccc2cc(ccc2c1)[CH](C)C(=O)N3CCC(CC3)C(=O)NCCSSCCN(C)C
OpenEye OEToolkits 3.1.0.0CC(c1ccc2cc(ccc2c1)OC)C(=O)N3CCC(CC3)C(=O)NCCSSCCN(C)C

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SMILES CANONICAL

CACTVS 3.385COc1ccc2cc(ccc2c1)[C@@H](C)C(=O)N3CCC(CC3)C(=O)NCCSSCCN(C)C
OpenEye OEToolkits 3.1.0.0C[C@H](c1ccc2cc(ccc2c1)OC)C(=O)N3CCC(CC3)C(=O)NCCSSCCN(C)C

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InChI

InChI 1.06InChI=1S/C26H37N3O3S2/c1-19(21-5-6-23-18-24(32-4)8-7-22(23)17-21)26(31)29-12-9-20(10-13-29)25(30)27-11-15-33-34-16-14-28(2)3/h5-8,17-20H,9-16H2,1-4H3,(H,27,30)/t19-/m1/s1

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InChIKey

InChI 1.06DZVLAKKQKOIIMO-LJQANCHMSA-N

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PDB entries

Showing all 1 items

PDB-8a68:
Small molecule stabilizer (compound 5) for C-RAF(pS259) and 14-3-3

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