KM3
Summary
| Name: | {N-(4-{bis[(pyridin-2-yl-kappaN)methyl]amino-kappaN}butyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}iron(3+) |
| Formula: | C26 H36 Fe N6 O2 S |
| Formal charge: | 3 |
| Formula weight: | 552.513 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {N-(4-{bis[(pyridin-2-yl-kappaN)methyl]amino-kappaN}butyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}iron(3+) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NC2C(N1)C(SC2)CCCCC(NCCCC[N+]35[Fe]([n+]4ccccc4C3)[n+]6ccccc6C5)=O |
| InChI | InChI | 1.03 | InChI=1S/C26H36N6O2S.Fe/c33-24(12-2-1-11-23-25-22(19-35-23)30-26(34)31-25)29-15-7-8-16-32(17-20-9-3-5-13-27-20)18-21-10-4-6-14-28-21;/h3-6,9-10,13-14,22-23,25H,1-2,7-8,11-12,15-19H2,(H,29,33)(H2,30,31,34);/q;+3/t22-,23-,25-;/m0./s1 |
| InChIKey | InChI | 1.03 | BLSJCACNFKSTBA-LTWAPREQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCCN3Cc4cccc[n+]4[Fe][n+]5ccccc5C3 |
| SMILES | CACTVS | 3.385 | O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCCN3Cc4cccc[n+]4[Fe][n+]5ccccc5C3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc[n+]2c(c1)C[N+]3([Fe]2[n+]4ccccc4C3)CCCCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc[n+]2c(c1)C[N+]3([Fe]2[n+]4ccccc4C3)CCCCNC(=O)CCCCC5C6C(CS5)NC(=O)N6 |
