1IP
Summary
| Name: | N~2~-(PHOSPHONOACETYL)-L-ASPARAGINE |
| Formula: | C6 H11 N2 O7 P |
| Formal charge: | 0 |
| Formula weight: | 254.135 Da |
| Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N~2~-(phosphonoacetyl)-L-asparagine |
| OpenEye OEToolkits | 1.5.0 | (2S)-4-amino-4-oxo-2-(2-phosphonoethanoylamino)butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(C(=O)O)CC(=O)N)CP(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | NC(=O)C[C@H](NC(=O)C[P](O)(O)=O)C(O)=O |
| SMILES | CACTVS | 3.341 | NC(=O)C[CH](NC(=O)C[P](O)(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C([C@@H](C(=O)O)NC(=O)CP(=O)(O)O)C(=O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | C(C(C(=O)O)NC(=O)CP(=O)(O)O)C(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C6H11N2O7P/c7-4(9)1-3(6(11)12)8-5(10)2-16(13,14)15/h3H,1-2H2,(H2,7,9)(H,8,10)(H,11,12)(H2,13,14,15)/t3-/m0/s1 |
| InChIKey | InChI | 1.03 | DDKQZYWRWCFCJX-VKHMYHEASA-N |
