8FW
Summary
| Name: | ~{N}-[(1~{S})-1-(1~{H}-benzimidazol-2-yl)-4-(ethanimidoylamino)butyl]-3-oxidanylidene-isoindole-4-carboxamide |
| Formula: | C22 H22 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 402.449 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[(1~{S})-1-(1~{H}-benzimidazol-2-yl)-4-(ethanimidoylamino)butyl]-3-oxidanylidene-isoindole-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C22H22N6O2/c1-13(23)24-11-5-10-18(20-26-16-8-2-3-9-17(16)27-20)28-21(29)15-7-4-6-14-12-25-22(30)19(14)15/h2-4,6-9,12,18H,5,10-11H2,1H3,(H2,23,24)(H,26,27)(H,28,29)/t18-/m0/s1 |
| InChIKey | InChI | 1.03 | YBTBNNSKYRVVMF-SFHVURJKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=N)NCCC[C@H](NC(=O)c1cccc2C=NC(=O)c12)c3[nH]c4ccccc4n3 |
| SMILES | CACTVS | 3.385 | CC(=N)NCCC[CH](NC(=O)c1cccc2C=NC(=O)c12)c3[nH]c4ccccc4n3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | [H]/N=C(\C)/NCCC[C@@H](c1[nH]c2ccccc2n1)NC(=O)c3cccc4c3C(=O)N=C4 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(=N)NCCCC(c1[nH]c2ccccc2n1)NC(=O)c3cccc4c3C(=O)N=C4 |
