PPJ
Summary
| Name: | N-(HYDROXY{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)NORVALINE |
| Formula: | C13 H19 N2 O8 P |
| Formal charge: | 0 |
| Formula weight: | 362.272 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (E,4S)-4-hydroxy-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-norvaline |
| OpenEye OEToolkits | 1.5.0 | (2S,4S)-4-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)CC(O)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@H](O)C[C@H](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O |
| SMILES | CACTVS | 3.341 | C[CH](O)C[CH](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)\C=N\[C@@H](C[C@H](C)O)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CC(C)O)C(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C13H19N2O8P/c1-7(16)3-11(13(18)19)15-5-10-9(6-23-24(20,21)22)4-14-8(2)12(10)17/h4-5,7,11,16-17H,3,6H2,1-2H3,(H,18,19)(H2,20,21,22)/b15-5+/t7-,11-/m0/s1 |
| InChIKey | InChI | 1.03 | XZPXXYMXESJHME-PMICCBOBSA-N |
