PRD_000426
Summary
| Name: | N-(tert-butoxycarbonyl)-L-alpha-glutamyl-N-[(1R)-1-(carboxycarbonyl)-3,3-difluoropropyl]-L-leucinamide |
| Formula: | C21 H33 F2 N3 O9 |
| Formal charge: | 0 |
| Fomular weight: | 509.498 |
| Component type: | peptide-like |
| Polymer sequences: | BOC, GLU, LEU, FKI |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Program | Version | Name |
| ACDLabs | 10.04 | N-(tert-butoxycarbonyl)-L-alpha-glutamyl-N-[(1R)-1-(carboxycarbonyl)-3,3-difluoropropyl]-L-leucinamide |
| OpenEye OEToolkits | 1.6.1 | (3S)-5,5-difluoro-3-[[(2S)-2-[[(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-pentanoyl]amino]-4-methyl-pentanoyl]amino]-2-oxo-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)NC(C(=O)C(=O)O)CC(F)F)CC(C)C)CCC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.352 | CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(O)=O |
| SMILES | CACTVS | 3.352 | CC(C)C[CH](NC(=O)[CH](CCC(O)=O)NC(=O)OC(C)(C)C)C(=O)N[CH](CC(F)F)C(=O)C(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C21H33F2N3O9/c1-10(2)8-13(18(31)24-12(9-14(22)23)16(29)19(32)33)25-17(30)11(6-7-15(27)28)26-20(34)35-21(3,4)5/h10-14H,6-9H2,1-5H3,(H,24,31)(H,25,30)(H,26,34)(H,27,28)(H,32,33)/t11-,12-,13-/m0/s1 |
| InChIKey | InChI | 1.03 | WXVMZATZAOHPFR-AVGNSLFASA-N |
