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- ChemComp-2IO: (3S,6S)-3,6-bis(2-methylpropyl)piperazine-2,5-dione -

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Basic information

EntryDatabase: PDB chemical components / ID: 2IO
NameName: (3S,6S)-3,6-bis(2-methylpropyl)piperazine-2,5-dione
Synonyms: cyclo(L-Leu-L-Leu); Leucinimid; 2,5-Piperazinedione, 3,6-bis(2-methylpropyl); 137006

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Chemical information

Composition
Formula: C12H22N2O2 / Number of atoms: 38 / Formula weight: 226.315 / Formal charge: 0
Others

7ow9

Type: non-polymer / PDB classification: HETAIN / Three letter code: 2IO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OW9
History
Create componentJun 17, 2021
Initial releaseAug 25, 2021
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / CompTox / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / Rhea / SureChEMBL / 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 3.385CC(C)C[CH]1NC(=O)[CH](CC(C)C)NC1=O
OpenEye OEToolkits 2.0.7CC(C)CC1C(=O)NC(C(=O)N1)CC(C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC1=O
OpenEye OEToolkits 2.0.7CC(C)C[C@H]1C(=O)N[C@H](C(=O)N1)CC(C)C

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InChI

InChI 1.03InChI=1S/C12H22N2O2/c1-7(2)5-9-11(15)14-10(6-8(3)4)12(16)13-9/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15)/t9-,10-/m0/s1

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InChIKey

InChI 1.03XWYXUMDVQIOAPR-UWVGGRQHSA-N

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PDB entries

Showing all 1 items

PDB-7ow9:
Crystal structure of a staphylococcal orthologue of CYP134A1 (CYPX) in complex with Cyclo-L-leucyl-L-leucine

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