A1LYF
Summary
| Name: | (3~{Z},6~{S})-3-(1~{H}-imidazol-4-ylmethylidene)-6-propan-2-yl-piperazine-2,5-dione |
| Formula: | C11 H14 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 234.254 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{Z},6~{S})-3-(1~{H}-imidazol-4-ylmethylidene)-6-propan-2-yl-piperazine-2,5-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C11H14N4O2/c1-6(2)9-11(17)14-8(10(16)15-9)3-7-4-12-5-13-7/h3-6,9H,1-2H3,(H,12,13)(H,14,17)(H,15,16)/b8-3-/t9-/m0/s1 |
| InChIKey | InChI | 1.06 | VFDJEJCELMPUBS-CHDHTGKKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@@H]1NC(=O)\C(NC1=O)=C\c2c[nH]cn2 |
| SMILES | CACTVS | 3.385 | CC(C)[CH]1NC(=O)C(NC1=O)=Cc2c[nH]cn2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)[C@H]1C(=O)N/C(=C\c2c[nH]cn2)/C(=O)N1 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C1C(=O)NC(=Cc2c[nH]cn2)C(=O)N1 |
