3QN
Summary
| Name: | (E)-N~6~-{2-hydroxy-3-methyl-6-[(phosphonooxy)methyl]benzylidene}-L-lysine |
| Formula: | C15 H23 N2 O7 P |
| Formal charge: | 0 |
| Formula weight: | 374.326 Da |
| Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (E)-N~6~-{2-hydroxy-3-methyl-6-[(phosphonooxy)methyl]benzylidene}-L-lysine |
| OpenEye OEToolkits | 1.7.0 | (2S)-2-azanyl-6-[(E)-[2-hydroxy-3-methyl-6-(phosphonooxymethyl)phenyl]methylideneamino]hexanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(N)CCCC/N=C/c1c(ccc(c1O)C)COP(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1ccc(CO[P](O)(O)=O)c(C=NCCCC[C@H](N)C(O)=O)c1O |
| SMILES | CACTVS | 3.370 | Cc1ccc(CO[P](O)(O)=O)c(C=NCCCC[CH](N)C(O)=O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1ccc(c(c1O)/C=N/CCCC[C@@H](C(=O)O)N)COP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | Cc1ccc(c(c1O)C=NCCCCC(C(=O)O)N)COP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C15H23N2O7P/c1-10-5-6-11(9-24-25(21,22)23)12(14(10)18)8-17-7-3-2-4-13(16)15(19)20/h5-6,8,13,18H,2-4,7,9,16H2,1H3,(H,19,20)(H2,21,22,23)/b17-8+/t13-/m0/s1 |
| InChIKey | InChI | 1.03 | PWEHKEQDPFXDSM-TVYFDWKESA-N |
