SQ1
Summary
| Name: | [N-(2-{bis[2-(pyridin-2-yl-kappaN)ethyl]amino-kappaN}ethyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide]copper |
| Formula: | C26 H36 Cu N6 O2 S |
| Formal charge: | 0 |
| Formula weight: | 560.214 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [N-(2-{bis[2-(pyridin-2-yl-kappaN)ethyl]amino-kappaN}ethyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide]copper |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | [Cu]15N(CCc2n1cccc2)(CCNC(CCCCC3C4C(CS3)NC(N4)=O)=O)CCc6n5cccc6 |
| InChI | InChI | 1.03 | InChI=1S/C26H36N6O2S.Cu/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;/h3-8,13-14,22-23,25H,1-2,9-12,15-19H2,(H,29,33)(H2,30,31,34);/t22-,23-,25-;/m0./s1 |
| InChIKey | InChI | 1.03 | SAHQKCHSOKYSAG-LTWAPREQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | [Cu].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCN(CCc3ccccn3)CCc4ccccn4 |
| SMILES | CACTVS | 3.385 | [Cu].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=[N]([Cu]2[N]4=C1C=CC=C4)C=CC=C3)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=[N]([Cu]2[N]4=C1C=CC=C4)C=CC=C3)CCNC(=O)CCCCC5C6C(CS5)NC(=O)N6 |
