PJE
Summary
| Name: | (E,4S)-4-azanyl-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pent-2-enoic acid |
| Formula: | C9 H14 N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 198.219 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.7.6 | (E,4S)-4-azanyl-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pent-2-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C9H14N2O3/c10-7(1-2-8(12)13)5-6-3-4-11-9(6)14/h1-2,6-7H,3-5,10H2,(H,11,14)(H,12,13)/b2-1+/t6-,7+/m0/s1 |
| InChIKey | InChI | 1.03 | DGQBDXFRBIXHDR-FJZRIBRESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](C[C@@H]1CCNC1=O)/C=C/C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](C[CH]1CCNC1=O)C=CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C1CNC(=O)[C@@H]1C[C@@H](/C=C/C(=O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | C1CNC(=O)C1CC(C=CC(=O)O)N |
