7MB
Summary
| Name: | Agelastatin A |
| Formula: | C12 H13 Br N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 341.161 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/C12H13BrN4O3/c1-16-11(19)15-9-8-6(4-12(9,16)20)17-5(10(18)14-8)2-3-7(17)13/h2-3,6,8-9,20H,4H2,1H3,(H,14,18)(H,15,19)/t6-,8-,9+,12+/m1/s1 |
| InChIKey | InChI | 1.03 | MPASKXAEPUAMBS-WJOUQXRDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)N[C@H]2[C@@H]3NC(=O)c4ccc(Br)n4[C@@H]3C[C@@]12O |
| SMILES | CACTVS | 3.385 | CN1C(=O)N[CH]2[CH]3NC(=O)c4ccc(Br)n4[CH]3C[C]12O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CN1C(=O)N[C@@H]2[C@]1(C[C@@H]3[C@H]2NC(=O)c4n3c(cc4)Br)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CN1C(=O)NC2C1(CC3C2NC(=O)c4n3c(cc4)Br)O |
