PRD_001177
Summary
| Name: | P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-4-methyl-1-oxo-1-(phenethylamino)pentan-2-yl)phosphonamidic acid |
| Synonyms: | N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-(2-phenylethyl)-L-leucinamide |
| Formula: | C23 H32 N3 O5 P |
| Formal charge: | 0 |
| Fomular weight: | 461.491 |
| Component type: | PEPTIDE-LIKE |
| Polymer sequences: | PHQ, PGL, LEU, PEA |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-(2-phenylethyl)-L-leucinamide |
| OpenEye OEToolkits | 1.7.6 | N-[(2S)-4-methyl-1-oxidanylidene-1-(2-phenylethylamino)pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(OC(=O)NCP(NC(CC(C)C)C(=O)NCCc1ccccc1)(=O)O)c2ccccc2 |
| InChI | InChI | 1.03 | InChI=1S/C23H32N3O5P/c1-18(2)15-21(22(27)24-14-13-19-9-5-3-6-10-19)26-32(29,30)17-25-23(28)31-16-20-11-7-4-8-12-20/h3-12,18,21H,13-17H2,1-2H3,(H,24,27)(H,25,28)(H2,26,29,30)/t21-/m0/s1 |
| InChIKey | InChI | 1.03 | YDQXQNYYSTUPNL-NRFANRHFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCCc2ccccc2 |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCCc2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)C[C@@H](C(=O)NCCc1ccccc1)NP(=O)(CNC(=O)OCc2ccccc2)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)NCCc1ccccc1)NP(=O)(CNC(=O)OCc2ccccc2)O |
