PRD_001180
Summary
| Name: | P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-1-((3,3-dimethylbutyl)amino)-4-methyl-1-oxopentan-2-yl)phosphonamidic acid |
| Synonyms: | N~2~-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-(3,3-dimethylbutyl)-L-leucinamide |
| Formula: | C21 H36 N3 O5 P |
| Formal charge: | 0 |
| Fomular weight: | 441.501 |
| Component type: | peptide-like |
| Polymer sequences: | PHQ, PGL, LEU, 2G3 |
| 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-(3,3-dimethylbutyl)-L-leucinamide |
| OpenEye OEToolkits | 1.7.6 | N-[(2S)-1-(3,3-dimethylbutylamino)-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCCC(C)(C)C)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C21H36N3O5P/c1-16(2)13-18(19(25)22-12-11-21(3,4)5)24-30(27,28)15-23-20(26)29-14-17-9-7-6-8-10-17/h6-10,16,18H,11-15H2,1-5H3,(H,22,25)(H,23,26)(H2,24,27,28)/t18-/m0/s1 |
| InChIKey | InChI | 1.03 | TXSGDQAWMSICEP-SFHVURJKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCCC(C)(C)C |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCCC(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)C[C@@H](C(=O)NCCC(C)(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)NCCC(C)(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O |
