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- ChemComp-81T: ~{N}-[(3~{R})-2,2,5,5-tetramethyl-1-oxidanyl-pyrrolidin-3-yl]etha... -

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Basic information

EntryDatabase: PDB chemical components / ID: 81T
NameName: ~{N}-[(3~{R})-2,2,5,5-tetramethyl-1-oxidanyl-pyrrolidin-3-yl]ethanamide

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Chemical information

Composition
Formula: C10H20N2O2 / Number of atoms: 34 / Formula weight: 200.278 / Formal charge: 0
Others

7poy

Type: non-polymer / PDB classification: HETAIN / Three letter code: 81T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7POY
History
Create componentSep 27, 2021
Initial releaseJul 20, 2022
Modify descriptorAug 22, 2022
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(=O)N[CH]1CC(C)(C)N(O)C1(C)C
OpenEye OEToolkits 2.0.7CC(=O)NC1CC(N(C1(C)C)O)(C)C

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SMILES CANONICAL

CACTVS 3.385CC(=O)N[C@@H]1CC(C)(C)N(O)C1(C)C
OpenEye OEToolkits 2.0.7CC(=O)N[C@@H]1CC(N(C1(C)C)O)(C)C

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InChI

InChI 1.06InChI=1S/C10H20N2O2/c1-7(13)11-8-6-9(2,3)12(14)10(8,4)5/h8,14H,6H2,1-5H3,(H,11,13)/t8-/m1/s1

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InChIKey

InChI 1.06KYBFUZFDBKACCD-MRVPVSSYSA-N

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PDB entries

Showing all 1 items

PDB-7poy:
Spin labeled IPNS S55C variant in complex with Fe, ACV and NO

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