AM1
Summary
| Name: | (S)-2-AMINO-3-(3-CARBOXY-5-METHYLISOXAZOL-4-YL)PROPIONIC ACID |
| Synonyms: | ACPA |
| Formula: | C8 H10 N2 O5 |
| Formal charge: | 0 |
| Formula weight: | 214.175 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 4-(2-amino-2-carboxyethyl)-5-methylisoxazole-3-carboxylic acid |
| OpenEye OEToolkits | 1.5.0 | 4-(2-amino-3-hydroxy-3-oxo-propyl)-5-methyl-1,2-oxazole-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)c1noc(c1CC(C(=O)O)N)C |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1onc(C(O)=O)c1CC(N)C(O)=O |
| SMILES | CACTVS | 3.341 | Cc1onc(C(O)=O)c1CC(N)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(c(no1)C(=O)O)CC(C(=O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(c(no1)C(=O)O)CC(C(=O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C8H10N2O5/c1-3-4(2-5(9)7(11)12)6(8(13)14)10-15-3/h5H,2,9H2,1H3,(H,11,12)(H,13,14) |
| InChIKey | InChI | 1.03 | JDNMYUBSFDGCSX-UHFFFAOYSA-N |
