Q0P
Summary
| Name: | (2S)-4-(2-aminophenyl)-2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-oxobutanoic acid |
| Formula: | C18 H20 N3 O8 P |
| Formal charge: | 0 |
| Formula weight: | 437.34 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-4-(2-aminophenyl)-2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-oxobutanoic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-4-(2-aminophenyl)-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-4-oxidanylidene-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(/c1c(c(C)ncc1COP(O)(O)=O)O)=N\C(CC(c2ccccc2N)=O)C(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C18H20N3O8P/c1-10-17(23)13(11(7-20-10)9-29-30(26,27)28)8-21-15(18(24)25)6-16(22)12-4-2-3-5-14(12)19/h2-5,7-8,15,23H,6,9,19H2,1H3,(H,24,25)(H2,26,27,28)/b21-8+/t15-/m0/s1 |
| InChIKey | InChI | 1.03 | PUWQXAONJQUTHM-SJTXTDJHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](CC(=O)c2ccccc2N)C(O)=O)c1O |
| SMILES | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](CC(=O)c2ccccc2N)C(O)=O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](CC(=O)c2ccccc2N)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CC(=O)c2ccccc2N)C(=O)O)O |
