PRD_001182
Summary
| Name: | P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-4-methyl-1-(neopentylamino)-1-oxopentan-2-yl)phosphonamidic acid |
| Synonyms: | N~2~-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-(2,2-dimethylpropyl)-L-leucinamide |
| Formula: | C20 H34 N3 O5 P |
| Formal charge: | 0 |
| Fomular weight: | 427.475 |
| Component type: | peptide-like |
| Polymer sequences: | PHQ, PGL, LEU, NPT |
| 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-(2,2-dimethylpropyl)-L-leucinamide |
| OpenEye OEToolkits | 1.7.6 | N-[(2S)-1-(2,2-dimethylpropylamino)-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCC(C)(C)C)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C20H34N3O5P/c1-15(2)11-17(18(24)21-13-20(3,4)5)23-29(26,27)14-22-19(25)28-12-16-9-7-6-8-10-16/h6-10,15,17H,11-14H2,1-5H3,(H,21,24)(H,22,25)(H2,23,26,27)/t17-/m0/s1 |
| InChIKey | InChI | 1.03 | GRURGYQNFDMDDQ-KRWDZBQOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCC(C)(C)C |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCC(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)C[C@@H](C(=O)NCC(C)(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)NCC(C)(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O |
