J48
Summary
| Name: | CMBL3a |
| Formula: | C26 H26 N7 O4 |
| Formal charge: | 1 |
| Formula weight: | 500.529 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/C26H25N7O4/c34-25-32-21-11-7-17-5-9-19(28-23(17)30-21)15-27-16-20-10-6-18-8-12-22(31-24(18)29-20)33-26(35)37-14-4-2-1-3-13-36-25/h1-2,5-12,27H,3-4,13-16H2,(H,28,30,32,34)(H,29,31,33,35)/p+1/b2-1+ |
| InChIKey | InChI | 1.03 | GBOMGPRBHPRGNP-OWOJBTEDSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C1Nc2ccc3ccc(C[NH2+]Cc4ccc5ccc(NC(=O)OCC\C=C\CCO1)nc5n4)nc3n2 |
| SMILES | CACTVS | 3.385 | O=C1Nc2ccc3ccc(C[NH2+]Cc4ccc5ccc(NC(=O)OCCC=CCCO1)nc5n4)nc3n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc2nc3c1ccc(n3)NC(=O)OCC/C=C/CCOC(=O)Nc4ccc5ccc(nc5n4)C[NH2+]C2 |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc2nc3c1ccc(n3)NC(=O)OCCC=CCCOC(=O)Nc4ccc5ccc(nc5n4)C[NH2+]C2 |
