CU6
Summary
| Name: | [CuII(biot-et-dpea)]2+ |
| Formula: | C26 H40 Cu N6 O4 S |
| Formal charge: | null |
| Formula weight: | 596.245 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-[1,1-bis($l^{3}-oxidanyl)-2$l^{4},10$l^{4},18$l^{4}-triaza-1$l^{5}-cupratetracyclo[8.8.0.0^{2,7}.0^{13,18}]octadeca-2(7),3,5,13,15,17-hexaen-10-yl]ethyl]pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C26H36N6O2S.Cu.2H2O/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);;2*1H2/t22-,23-,25-;;;/m0.../s1 |
| InChIKey | InChI | 1.06 | OGXISJRDUFOUOD-GPELIKAGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O.O.[Cu].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCN(CCc3ccccn3)CCc4ccccn4 |
| SMILES | CACTVS | 3.385 | O.O.[Cu].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCN(CCc3ccccn3)CCc4ccccn4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C1C[N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC=C4)([OH2])[OH2])CCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | C1C[N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC=C4)([OH2])[OH2])CCNC(=O)CCCCC5C6C(CS5)NC(=O)N6 |
