S31
Summary
| Name: | 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}-[3-(1-azido-1-$l^{3}-oxidanyl-2$l^{4},10$l^{4},18$l^{4}-triaza-1$l^{5}-cupratetracyclo[8.8.0.0^{2,7}.0^{13,18}]octadeca-2(7),3,5,13,15,17-hexaen-10-yl)propyl]pentanamide |
| Formula: | C27 H40 Cu N9 O3 S |
| Formal charge: | null |
| Formula weight: | 634.276 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[3-(1-azido-1-$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)propyl]pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H38N6O2S.Cu.N3.H2O/c34-25(11-2-1-10-24-26-23(20-36-24)31-27(35)32-26)30-16-7-17-33(18-12-21-8-3-5-14-28-21)19-13-22-9-4-6-15-29-22;;1-3-2;/h3-6,8-9,14-15,23-24,26H,1-2,7,10-13,16-20H2,(H,30,34)(H2,31,32,35);;;1H2/q;+1;-1;/t23-,24-,26-;;;/m0.../s1 |
| InChIKey | InChI | 1.06 | FGIMXRBYHOFJEZ-RGZPRUOZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O.[Cu]N=[N+]=[N-].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCN(CCc3ccccn3)CCc4ccccn4 |
| SMILES | CACTVS | 3.385 | O.[Cu]N=[N+]=[N-].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCN(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)(N=[N+]=[N-])[OH2])CCCNC(=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)(N=[N+]=[N-])[OH2])CCCNC(=O)CCCCC5C6C(CS5)NC(=O)N6 |
