A1BCS
Summary
| Name: | (2S)-3-(3,4-dihydroxyphenyl)-2-[(2E)-2-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)hydrazin-1-yl]-2-methylpropanoic acid |
| Formula: | C18 H22 N3 O9 P |
| Formal charge: | 0 |
| Formula weight: | 455.356 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2S)-3-(3,4-dihydroxyphenyl)-2-[(2E)-2-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)hydrazin-1-yl]-2-methylpropanoic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-3-[3,4-bis(oxidanyl)phenyl]-2-methyl-2-[2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylidene]hydrazinyl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Oc1c(/C=N/NC(C)(Cc2ccc(O)c(O)c2)C(=O)O)c(cnc1C)COP(=O)(O)O |
| InChI | InChI | 1.06 | InChI=1S/C18H22N3O9P/c1-10-16(24)13(12(7-19-10)9-30-31(27,28)29)8-20-21-18(2,17(25)26)6-11-3-4-14(22)15(23)5-11/h3-5,7-8,21-24H,6,9H2,1-2H3,(H,25,26)(H2,27,28,29)/t18-/m0/s1 |
| InChIKey | InChI | 1.06 | MRJFEJHXBDNBGU-SFHVURJKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(\C=N/N[C@@](C)(Cc2ccc(O)c(O)c2)C(O)=O)c1O |
| SMILES | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(C=NN[C](C)(Cc2ccc(O)c(O)c2)C(O)=O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)C=NN[C@@](C)(Cc2ccc(c(c2)O)O)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)C=NNC(C)(Cc2ccc(c(c2)O)O)C(=O)O)O |
