DA3
Summary
| Name: | (2S,5',S)-2-AMINO-3-(3-CARBOXY-2-ISOXAZOLIN-5-YL)PROPANOIC ACID |
| Formula: | C7 H10 N2 O5 |
| Formal charge: | 0 |
| Formula weight: | 202.165 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (5S)-5-[(2S)-2-amino-2-carboxyethyl]-4,5-dihydroisoxazole-3-carboxylic acid |
| OpenEye OEToolkits | 1.5.0 | (5S)-5-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C1=NOC(CC(C(=O)O)N)C1 |
| SMILES_CANONICAL | CACTVS | 3.341 | N[C@@H](C[C@H]1CC(=NO1)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.341 | N[CH](C[CH]1CC(=NO1)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1[C@@H](ON=C1C(=O)O)C[C@@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1C(ON=C1C(=O)O)CC(C(=O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C7H10N2O5/c8-4(6(10)11)1-3-2-5(7(12)13)9-14-3/h3-4H,1-2,8H2,(H,10,11)(H,12,13)/t3-,4-/m0/s1 |
| InChIKey | InChI | 1.03 | AUXNPKGXCSBLJK-IMJSIDKUSA-N |
