S18
Summary
Name: | [N-(3-{bis[2-(pyridin-2-yl-kappaN)ethyl]amino-kappaN}ethyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide](azido)copper |
Formula: | C26 H37 Cu N9 O2 S |
Formal charge: | 0 |
Formula weight: | 603.242 Da |
Component type: | NON-POLYMER |
Ambiguous Chemistry Warning: | The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution. |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C26H36N6O2S.Cu.HN3/c33-24(10-2-1-9-23-25-22(19-35-23)30-26(34)31-25)29-15-18-32(16-11-20-7-3-5-13-27-20)17-12-21-8-4-6-14-28-21;;1-3-2/h3-8,13-14,22-23,25H,1-2,9-12,15-19H2,(H,29,33)(H2,30,31,34);;1H/q;+1;-1/t22-,23-,25-;;/m0../s1 |
InChIKey | InChI | 1.03 | KONQVOWZMULWRO-HRKQCRCBSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | [Cu]N=[N+]=[NH-].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCN(CCc3ccccn3)CCc4ccccn4 |
SMILES | CACTVS | 3.385 | [Cu]N=[N+]=[NH-].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCN(CCc3ccccn3)CCc4ccccn4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C1C[N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC=C4)N=[N+]=[NH-])CCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6 |
SMILES | OpenEye OEToolkits | 2.0.6 | C1C[N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC=C4)N=[N+]=[NH-])CCNC(=O)CCCCC5C6C(CS5)NC(=O)N6 |