PRD_000261
Summary
| Name: | N-(tert-butoxycarbonyl)-L-alanyl-N-[(1R)-1-(dihydroxyboranyl)-2-methylpropyl]-L-prolinamide |
| Synonyms: | N-tert-butyloxycarbonylalanylprolylvaline boronic acid |
| Formula: | C17 H32 B N3 O6 |
| Formal charge: | 0 |
| Fomular weight: | 385.263 |
| Component type: | peptide-like |
| Polymer sequences: | BOC, ALA, PRO, B2V |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_000134 |
| Program | Version | Name |
| ACDLabs | 10.04 | N-(tert-butoxycarbonyl)-L-alanyl-N-[(1R)-1-(dihydroxyboranyl)-2-methylpropyl]-L-prolinamide |
| OpenEye OEToolkits | 1.5.0 | [(1R)-2-methyl-1-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]carbonylamino]propyl]boronic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(B(O)O)C(C)C)C1N(C(=O)C(NC(=O)OC(C)(C)C)C)CCC1 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)OC(C)(C)C)B(O)O |
| SMILES | CACTVS | 3.341 | CC(C)[CH](NC(=O)[CH]1CCCN1C(=O)[CH](C)NC(=O)OC(C)(C)C)B(O)O |
| InChI | InChI | 1.03 | InChI=1S/C17H32BN3O6/c1-10(2)13(18(25)26)20-14(22)12-8-7-9-21(12)15(23)11(3)19-16(24)27-17(4,5)6/h10-13,25-26H,7-9H2,1-6H3,(H,19,24)(H,20,22)/t11-,12-,13-/m0/s1 |
| InChIKey | InChI | 1.03 | VWVBZPYREZAAER-AVGNSLFASA-N |
