PUS
Summary
| Name: | (E)-O-(carbamoylamino)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine |
| Formula: | C12 H17 N4 O9 P |
| Formal charge: | 0 |
| Formula weight: | 392.259 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (E)-O-(carbamoylamino)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine |
| OpenEye OEToolkits | 1.7.6 | (2S)-3-(aminocarbonylamino)oxy-2-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N(/C(CONC(N)=O)C(O)=O)=C\c1c(c(ncc1COP(O)(=O)O)C)O |
| InChI | InChI | 1.03 | InChI=1S/C12H17N4O9P/c1-6-10(17)8(7(2-14-6)4-25-26(21,22)23)3-15-9(11(18)19)5-24-16-12(13)20/h2-3,9,17H,4-5H2,1H3,(H,18,19)(H3,13,16,20)(H2,21,22,23)/b15-3+/t9-/m0/s1 |
| InChIKey | InChI | 1.03 | LKTMSPZJJUSLRR-FUOCOAHQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](CONC(N)=O)C(O)=O)c1O |
| SMILES | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](CONC(N)=O)C(O)=O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](CONC(=O)N)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CONC(=O)N)C(=O)O)O |
