AVN
Summary
| Name: | (2S)-AMINO[(5S)-3-CHLORO-4,5-DIHYDROISOXAZOL-5-YL]ACETIC ACID |
| Synonyms: | ACIVICIN |
| Formula: | C5 H7 Cl N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 178.574 Da |
| Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S)-amino[(5S)-3-chloro-4,5-dihydroisoxazol-5-yl]ethanoic acid |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-amino-2-[(5S)-3-chloro-4,5-dihydro-1,2-oxazol-5-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | ClC1=NOC(C(C(=O)O)N)C1 |
| SMILES_CANONICAL | CACTVS | 3.341 | N[C@@H]([C@@H]1CC(=NO1)Cl)C(O)=O |
| SMILES | CACTVS | 3.341 | N[CH]([CH]1CC(=NO1)Cl)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1[C@H](ON=C1Cl)[C@@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1C(ON=C1Cl)C(C(=O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C5H7ClN2O3/c6-3-1-2(11-8-3)4(7)5(9)10/h2,4H,1,7H2,(H,9,10)/t2-,4-/m0/s1 |
| InChIKey | InChI | 1.03 | QAWIHIJWNYOLBE-OKKQSCSOSA-N |
