P3B
Summary
| Name: | (3E,4R,5R)-4,5-dihydroxy-3-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}cyclohex-1-ene-1-carboxylic acid |
| Formula: | C15 H19 N2 O9 P |
| Formal charge: | 0 |
| Formula weight: | 402.293 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3E,4R,5R)-4,5-dihydroxy-3-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}cyclohex-1-ene-1-carboxylic acid |
| OpenEye OEToolkits | 1.9.2 | (3E,4R,5R)-3-[(Z)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)-1H-pyridin-4-ylidene]methyl]imino-4,5-bis(oxidanyl)cyclohexene-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OP(O)(=O)OCC1=CNC(C)=C(C1=[C@H]\N=C2/C=C(C(O)=O)CC(C2O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C15H19N2O9P/c1-7-13(19)10(9(4-16-7)6-26-27(23,24)25)5-17-11-2-8(15(21)22)3-12(18)14(11)20/h2,4-5,12,14,16,18-20H,3,6H2,1H3,(H,21,22)(H2,23,24,25)/b10-5-,17-11+/t12-,14-/m1/s1 |
| InChIKey | InChI | 1.03 | KOPNIGHVUGDBMS-FEZKIMOASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=C(O)C(=C/N=C2C=C(C[C@@H](O)[C@@H]2O)C(O)=O)\C(=CN1)CO[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | CC1=C(O)C(=CN=C2C=C(C[CH](O)[CH]2O)C(O)=O)C(=CN1)CO[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC1=C(/C(=C\N=C\2/C=C(C[C@H]([C@@H]2O)O)C(=O)O)/C(=CN1)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC1=C(C(=CN=C2C=C(CC(C2O)O)C(=O)O)C(=CN1)COP(=O)(O)O)O |
