PRD_001183
Summary
| Name: | P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-1-(isopentylamino)-4-methyl-1-oxopentan-2-yl)phosphonamidic acid |
| Synonyms: | N~2~-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-(3-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, LEN |
| 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-methylbutyl)-L-leucinamide |
| OpenEye OEToolkits | 1.7.6 | N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCCC(C)C)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C20H34N3O5P/c1-15(2)10-11-21-19(24)18(12-16(3)4)23-29(26,27)14-22-20(25)28-13-17-8-6-5-7-9-17/h5-9,15-16,18H,10-14H2,1-4H3,(H,21,24)(H,22,25)(H2,23,26,27)/t18-/m0/s1 |
| InChIKey | InChI | 1.03 | HVPXEVZYFZOOTH-SFHVURJKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)CCNC(=O)[C@H](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1 |
| SMILES | CACTVS | 3.385 | CC(C)CCNC(=O)[CH](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)CCNC(=O)[C@H](CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CCNC(=O)C(CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O |
