UKD
Summary
| Name: | 3-(4-phosphono-1H-1,2,3-triazol-1-yl)-L-alanine |
| Synonyms: | pHis |
| Formula: | C5 H9 N4 O5 P |
| Formal charge: | 0 |
| Formula weight: | 236.123 Da |
| Component type: | L-peptide linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-(4-phosphono-1H-1,2,3-triazol-1-yl)-L-alanine |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-azanyl-3-(4-phosphono-1,2,3-triazol-1-yl)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OP(=O)(O)c1nnn(c1)CC(N)C(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C5H9N4O5P/c6-3(5(10)11)1-9-2-4(7-8-9)15(12,13)14/h2-3H,1,6H2,(H,10,11)(H2,12,13,14)/t3-/m0/s1 |
| InChIKey | InChI | 1.03 | ANOPRINJTAMRJE-VKHMYHEASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](Cn1cc(nn1)[P](O)(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](Cn1cc(nn1)[P](O)(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(nnn1C[C@@H](C(=O)O)N)P(=O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(nnn1CC(C(=O)O)N)P(=O)(O)O |
