| PDB CCD ID: | ITH |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C12 H20 N4 O4 |
| InChI: | InChI=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+ |
| InChIKey: | OBYGAPWKTPDTAS-OCAPTIKFSA-P |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.385 | C[C@@H]([C@@H](C)[NH+]1CC(=O)NC(=O)C1)[NH+]2CC(=O)NC(=O)C2 | | OpenEye OEToolkits 2.0.7 | CC(C(C)[NH+]1CC(=O)NC(=O)C1)[NH+]2CC(=O)NC(=O)C2 | | OpenEye OEToolkits 2.0.7 | C[C@H]([C@H](C)[NH+]1CC(=O)NC(=O)C1)[NH+]2CC(=O)NC(=O)C2 | | CACTVS 3.385 | C[CH]([CH](C)[NH+]1CC(=O)NC(=O)C1)[NH+]2CC(=O)NC(=O)C2 |
|
| Name: | 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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