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- ChemComp-ITH: 4-[(2S,3R)-3-[3,5-bis(oxidanylidene)piperazin-1-ium-1-yl]butan-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: ITH
NameName: 4-[(2S,3R)-3-[3,5-bis(oxidanylidene)piperazin-1-ium-1-yl]butan-2-yl]piperazin-4-ium-2,6-dione

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Chemical information

Composition
Formula: C12H20N4O4 / Number of atoms: 40 / Formula weight: 284.312 / Formal charge: 2
Others

7zbg

Type: non-polymer / PDB classification: HETAIN / Three letter code: ITH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZBG
History
Create componentApr 11, 2022
Initial releaseMay 25, 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 3.385C[CH]([CH](C)[NH+]1CC(=O)NC(=O)C1)[NH+]2CC(=O)NC(=O)C2
OpenEye OEToolkits 2.0.7CC(C(C)[NH+]1CC(=O)NC(=O)C1)[NH+]2CC(=O)NC(=O)C2

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SMILES CANONICAL

CACTVS 3.385C[C@@H]([C@@H](C)[NH+]1CC(=O)NC(=O)C1)[NH+]2CC(=O)NC(=O)C2
OpenEye OEToolkits 2.0.7C[C@H]([C@H](C)[NH+]1CC(=O)NC(=O)C1)[NH+]2CC(=O)NC(=O)C2

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InChI

InChI 1.06InChI=1S/C12H18N4O4/c1-7(15-3-9(17)13-10(18)4-15)8(2)16-5-11(19)14-12(20)6-16/h7-8H,3-6H2,1-2H3,(H,13,17,18)(H,14,19,20)/p+2/t7-,8+

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InChIKey

InChI 1.06OBYGAPWKTPDTAS-OCAPTIKFSA-P

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PDB entries

Showing all 1 items

PDB-7zbg:
Human Topoisomerase II Beta ATPase ADP

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