VE4
Summary
| Name: | 4-[(E)-({1-carboxy-2-[(3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-id-1-yl}iminio)methyl]-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium-3-olate |
| Formula: | C19 H20 N3 O9 P |
| Formal charge: | 0 |
| Formula weight: | 465.351 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-[(E)-({1-carboxy-2-[(3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-id-1-yl}iminio)methyl]-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium-3-olate |
| OpenEye OEToolkits | 2.0.7 | 2-methyl-4-[(~{E})-[1-oxidanyl-1-oxidanylidene-3-[(3~{R})-3-oxidanyl-2-oxidanylidene-1~{H}-indol-3-yl]propan-2-yl]azaniumylidenemethyl]-5-(phosphonooxymethyl)pyridin-1-ium-3-olate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(c1c[nH+]c(c(c1[C@H]=[NH+][C-](CC3(O)c2ccccc2NC3=O)C(O)=O)[O-])C)OP(O)(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C19H20N3O9P/c1-10-16(23)12(11(7-20-10)9-31-32(28,29)30)8-21-15(17(24)25)6-19(27)13-4-2-3-5-14(13)22-18(19)26/h2-5,7-8,21,23,27H,6,9H2,1H3,(H,22,26)(H,24,25)(H2,28,29,30)/b21-8+/t19-/m1/s1 |
| InChIKey | InChI | 1.03 | KVWUPOTUZSGNFK-JWWNMXMMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1[nH+]cc(CO[P](O)(O)=O)c(C=[NH+][C-](C[C@]2(O)C(=O)Nc3ccccc23)C(O)=O)c1[O-] |
| SMILES | CACTVS | 3.385 | Cc1[nH+]cc(CO[P](O)(O)=O)c(C=[NH+][C-](C[C]2(O)C(=O)Nc3ccccc23)C(O)=O)c1[O-] |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(c[nH+]1)COP(=O)(O)O)/C=[NH+]/[C-](C[C@]2(c3ccccc3NC2=O)O)C(=O)O)[O-] |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(c[nH+]1)COP(=O)(O)O)C=[NH+][C-](CC2(c3ccccc3NC2=O)O)C(=O)O)[O-] |
