9ZN
Summary
| Name: | (2~{R})-3-methyl-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-sulfanyl-butanoic acid |
| Formula: | C13 H19 N2 O7 P S |
| Formal charge: | 0 |
| Formula weight: | 378.338 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-3-methyl-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-sulfanyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C13H19N2O7PS/c1-7-10(16)9(5-15-11(12(17)18)13(2,3)24)8(4-14-7)6-22-23(19,20)21/h4-5,11,16,24H,6H2,1-3H3,(H,17,18)(H2,19,20,21)/b15-5+/t11-/m1/s1 |
| InChIKey | InChI | 1.03 | QCEQCGHUNRWSKE-WFWRNDJQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(C=N[C@H](C(O)=O)C(C)(C)S)c1O |
| SMILES | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](C(O)=O)C(C)(C)S)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@H](C(=O)O)C(C)(C)S)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(C(=O)O)C(C)(C)S)O |
