A1J85
Summary
| Name: | PLP-phenelzine |
| Synonyms: | [6-methyl-5-oxidanyl-4-[(~{E})-(2-phenylethylhydrazinylidene)methyl]pyridin-3-yl]methyl dihydrogen phosphate |
| Formula: | C16 H20 N3 O5 P |
| Formal charge: | 0 |
| Formula weight: | 365.321 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [6-methyl-5-oxidanyl-4-[(~{E})-(2-phenylethylhydrazinylidene)methyl]pyridin-3-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C16H20N3O5P/c1-12-16(20)15(14(9-17-12)11-24-25(21,22)23)10-19-18-8-7-13-5-3-2-4-6-13/h2-6,9-10,18,20H,7-8,11H2,1H3,(H2,21,22,23)/b19-10+ |
| InChIKey | InChI | 1.06 | FKEPBPLJOPQKKR-VXLYETTFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(\C=N\NCCc2ccccc2)c1O |
| SMILES | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(C=NNCCc2ccccc2)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/NCCc2ccccc2)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)C=NNCCc2ccccc2)O |
