A1BD1
Summary
| Name: | (2R)-6-amino-2-[(2E)-2-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)hydrazin-1-yl]hexanoic acid |
| Formula: | C14 H23 N4 O7 P |
| Formal charge: | 0 |
| Formula weight: | 390.329 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2R)-6-amino-2-[(2E)-2-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)hydrazin-1-yl]hexanoic acid |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S})-6-azanyl-2-[(2~{E})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylidene]hydrazinyl]hexanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Oc1c(/C=N/NC(CCCCN)C(=O)O)c(cnc1C)COP(=O)(O)O |
| InChI | InChI | 1.06 | InChI=1S/C14H23N4O7P/c1-9-13(19)11(10(6-16-9)8-25-26(22,23)24)7-17-18-12(14(20)21)4-2-3-5-15/h6-7,12,18-19H,2-5,8,15H2,1H3,(H,20,21)(H2,22,23,24) |
| InChIKey | InChI | 1.06 | OUJFSRRLFCKCMC-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(\C=N\N[C@@H](CCCCN)C(O)=O)c1O |
| SMILES | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(C=NN[CH](CCCCN)C(O)=O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/N[C@@H](CCCCN)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1c(c(c(cn1)COP(=O)(O)O)C=NNC(CCCCN)C(=O)O)O |
