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- ChemComp-M79: 2-chloranyl-N-[[1-(2-methyl-2-phenylazanyl-propanoyl)piperidin-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: M79
NameName: 2-chloranyl-N-[[1-(2-methyl-2-phenylazanyl-propanoyl)piperidin-4-yl]methyl]ethanamide

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Chemical information

Composition
Formula: C18H26ClN3O2 / Number of atoms: 50 / Formula weight: 351.871 / Formal charge: 0
Others

8ai0

Type: non-polymer / PDB classification: HETAIN / Three letter code: M79 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8AI0
History
Create componentJul 25, 2022
Modify leaving atom flagAug 16, 2022
Modify descriptorAug 22, 2022
Initial releaseSep 20, 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 3.385CC(C)(Nc1ccccc1)C(=O)N2CCC(CC2)CNC(=O)CCl
OpenEye OEToolkits 2.0.7CC(C)(C(=O)N1CCC(CC1)CNC(=O)CCl)Nc2ccccc2

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SMILES CANONICAL

CACTVS 3.385CC(C)(Nc1ccccc1)C(=O)N2CCC(CC2)CNC(=O)CCl
OpenEye OEToolkits 2.0.7CC(C)(C(=O)N1CCC(CC1)CNC(=O)CCl)Nc2ccccc2

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InChI

InChI 1.06InChI=1S/C18H26ClN3O2/c1-18(2,21-15-6-4-3-5-7-15)17(24)22-10-8-14(9-11-22)13-20-16(23)12-19/h3-7,14,21H,8-13H2,1-2H3,(H,20,23)

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InChIKey

InChI 1.06WCADFXCJTLAGNP-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8ai0:
Small molecular stabilizer for ERalpha and 14-3-3sigma (1080268)

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