A1IKK
Summary
| Name: | (R,E)-2-methyl-1,2,3,5,9,10,11,12,18,19,22,23-dodecahydro-17H,21H-14,16-etheno-7,26-(metheno)[1,4]diazepino[2,3-l]pyrido[2,1-d][1]oxa[5,17]diazacycloicosine-4,8-dione |
| Formula: | C28 H36 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 476.61 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 | 1.06 | InChI=1S/C28H36N4O3/c1-19-15-26(33)31-24-17-22-16-21(27(24)30-19)7-3-2-4-12-32-13-5-8-20-9-10-23(18-25(20)32)35-14-6-11-29-28(22)34/h9-10,16-19,30H,2-8,11-15H2,1H3,(H,29,34)(H,31,33)/t19-/m1/s1 |
| InChIKey | InChI | 1.06 | LWYJFDNVCBLIQC-LJQANCHMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CC(=O)Nc2cc3cc(CCCCCN4CCCc5ccc(OCCCNC3=O)cc45)c2N1 |
| SMILES | CACTVS | 3.385 | C[CH]1CC(=O)Nc2cc3cc(CCCCCN4CCCc5ccc(OCCCNC3=O)cc45)c2N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1CC(=O)Nc2cc3cc(c2N1)CCCCCN4CCCc5c4cc(cc5)OCCCNC3=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CC(=O)Nc2cc3cc(c2N1)CCCCCN4CCCc5c4cc(cc5)OCCCNC3=O |
