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- ChemComp-OZ8: 4-morpholin-4-yl-6-[(2~{R})-2-(phenylmethyl)pyrrolidin-1-yl]-1~{H... -

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Basic information

EntryDatabase: PDB chemical components / ID: OZ8
NameName: 4-morpholin-4-yl-6-[(2~{R})-2-(phenylmethyl)pyrrolidin-1-yl]-1~{H}-pyridin-2-one

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Chemical information

Composition
Formula: C20H25N3O2 / Number of atoms: 50 / Formula weight: 339.431 / Formal charge: 0
Others

6ykg

Type: non-polymer / PDB classification: HETAIN / Three letter code: OZ8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YKG
History
Create componentApr 8, 2020
Initial releaseApr 14, 2021
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 3.385O=C1NC(=CC(=C1)N2CCOCC2)N3CCC[CH]3Cc4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC2CCCN2C3=CC(=CC(=O)N3)N4CCOCC4

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SMILES CANONICAL

CACTVS 3.385O=C1NC(=CC(=C1)N2CCOCC2)N3CCC[C@@H]3Cc4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@H]2CCCN2C3=CC(=CC(=O)N3)N4CCOCC4

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InChI

InChI 1.03InChI=1S/C20H25N3O2/c24-20-15-18(22-9-11-25-12-10-22)14-19(21-20)23-8-4-7-17(23)13-16-5-2-1-3-6-16/h1-3,5-6,14-15,17H,4,7-13H2,(H,21,24)/t17-/m1/s1

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InChIKey

InChI 1.03NUUYFIBMHLLMSL-QGZVFWFLSA-N

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PDB entries

Showing all 1 items

PDB-6ykg:
Structure-based exploration of selectivity for ATM inhibitors in Huntingtons disease

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