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- ChemComp-N5U: 1-[(2~{R})-2-(3-methylimidazol-4-yl)piperidin-1-yl]propan-1-one -

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Basic information

EntryDatabase: PDB chemical components / ID: N5U
NameName: 1-[(2~{R})-2-(3-methylimidazol-4-yl)piperidin-1-yl]propan-1-one

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Chemical information

Composition
Formula: C12H19N3O / Number of atoms: 35 / Formula weight: 221.299 / Formal charge: 0
Others

8ao8

Type: non-polymer / PDB classification: HETAIN / Three letter code: N5U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8AO8
History
Create componentAug 12, 2022
Initial releaseSep 28, 2022
Modify formulaMay 15, 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 3.385CCC(=O)N1CCCC[CH]1c2cncn2C
OpenEye OEToolkits 2.0.7CCC(=O)N1CCCCC1c2cncn2C

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N1CCCC[C@@H]1c2cncn2C
OpenEye OEToolkits 2.0.7CCC(=O)N1CCCC[C@@H]1c2cncn2C

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InChI

InChI 1.06InChI=1S/C12H19N3O/c1-3-12(16)15-7-5-4-6-10(15)11-8-13-9-14(11)2/h8-10H,3-7H2,1-2H3/t10-/m1/s1

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InChIKey

InChI 1.06ZRIHLDNGAGNVRX-SNVBAGLBSA-N

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PDB entries

Showing all 1 items

PDB-8ao8:
Specific covalent inhibitor(9) of ERK2

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