J4H
Summary
| Name: | CMBL4 |
| Formula: | C26 H29 N8 O4 |
| Formal charge: | 1 |
| Formula weight: | 517.56 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 | 1.03 | InChI=1S/C26H28N8O4/c35-25-33-21-9-5-17-3-7-19(29-23(17)31-21)15-28-16-20-8-4-18-6-10-22(32-24(18)30-20)34-26(36)38-14-2-12-27-11-1-13-37-25/h3-10,27-28H,1-2,11-16H2,(H,29,31,33,35)(H,30,32,34,36)/p+1 |
| InChIKey | InChI | 1.03 | XPQLVLKMYDQLQU-UHFFFAOYSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C1Nc2ccc3ccc(C[NH2+]Cc4ccc5ccc(NC(=O)OCCCNCCCO1)nc5n4)nc3n2 |
| SMILES | CACTVS | 3.385 | O=C1Nc2ccc3ccc(C[NH2+]Cc4ccc5ccc(NC(=O)OCCCNCCCO1)nc5n4)nc3n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc2nc3c1ccc(n3)NC(=O)OCCCNCCCOC(=O)Nc4ccc5ccc(nc5n4)C[NH2+]C2 |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc2nc3c1ccc(n3)NC(=O)OCCCNCCCOC(=O)Nc4ccc5ccc(nc5n4)C[NH2+]C2 |
