A1CR8
Summary
| Name: | (2S)-2-{(2Z)-2-[({6-methyl-5-oxo-3-[(phosphonooxy)methyl]-2,5-dihydropyridin-4-yl}methyl)imino]ethyl}pentanoic acid |
| Formula: | C15 H23 N2 O7 P |
| Formal charge: | 0 |
| Formula weight: | 374.326 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2S)-2-{(2Z)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]ethyl}pentanoic acid |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S})-2-[(2~{Z})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylimino]ethyl]pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Oc1c(C/N=C\CC(CCC)C(=O)O)c(cnc1C)COP(=O)(O)O |
| InChI | InChI | 1.06 | InChI=1S/C15H23N2O7P/c1-3-4-11(15(19)20)5-6-16-8-13-12(9-24-25(21,22)23)7-17-10(2)14(13)18/h6-7,11,18H,3-5,8-9H2,1-2H3,(H,19,20)(H2,21,22,23)/b16-6-/t11-/m0/s1 |
| InChIKey | InChI | 1.06 | JASYSGHHEXWMFI-JHJXWGGOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC[C@@H](CC=NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | CCC[CH](CC=NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCC[C@@H](C/C=N\Cc1c(cnc(c1O)C)COP(=O)(O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCCC(CC=NCc1c(cnc(c1O)C)COP(=O)(O)O)C(=O)O |
