PRD_001179
Summary
| Name: | P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-4-methyl-1-(((S)-2-methylbutyl)amino)-1-oxopentan- 2-yl)phosphonamidic acid |
| Synonyms: | N~2~-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-[(2S)-2-methylbutyl]-L-leucinamide |
| Formula: | C20 H34 N3 O5 P |
| Formal charge: | 0 |
| Fomular weight: | 427.475 |
| Component type: | PEPTIDE-LIKE |
| Polymer sequences: | PHQ, PGL, LEU, DCI |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-[(2S)-2-methylbutyl]-L-leucinamide |
| OpenEye OEToolkits | 1.7.6 | N-[(2S)-4-methyl-1-[[(2S)-2-methylbutyl]amino]-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCC(C)CC)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C20H34N3O5P/c1-5-16(4)12-21-19(24)18(11-15(2)3)23-29(26,27)14-22-20(25)28-13-17-9-7-6-8-10-17/h6-10,15-16,18H,5,11-14H2,1-4H3,(H,21,24)(H,22,25)(H2,23,26,27)/t16-,18-/m0/s1 |
| InChIKey | InChI | 1.03 | BHKZMZPMRWFXJX-WMZOPIPTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)CNC(=O)[C@H](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1 |
| SMILES | CACTVS | 3.385 | CC[CH](C)CNC(=O)[CH](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C)CNC(=O)[C@H](CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)CNC(=O)C(CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O |
