PRD_000329
Summary
| Name: | N~2~-[(benzyloxy)carbonyl]-N-[(1R,2S)-1-(dihydroxyboranyl)-2-methylbutyl]-L-alaninamide |
| Synonyms: | ZAIB |
| Formula: | C16 H25 B N2 O5 |
| Formal charge: | 0 |
| Fomular weight: | 336.191 |
| Component type: | peptide-like |
| Polymer sequences: | PHQ, ALA, B2I |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_000198 |
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-[(benzyloxy)carbonyl]-N-[(1R,2S)-1-(dihydroxyboranyl)-2-methylbutyl]-L-alaninamide |
| OpenEye OEToolkits | 1.7.0 | [(1R,2S)-2-methyl-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]boronic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(B(O)O)C(C)CC)C(NC(=O)OCc1ccccc1)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)B(O)O |
| SMILES | CACTVS | 3.370 | CC[CH](C)[CH](NC(=O)[CH](C)NC(=O)OCc1ccccc1)B(O)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | B([C@H]([C@@H](C)CC)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | B(C(C(C)CC)NC(=O)C(C)NC(=O)OCc1ccccc1)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C16H25BN2O5/c1-4-11(2)14(17(22)23)19-15(20)12(3)18-16(21)24-10-13-8-6-5-7-9-13/h5-9,11-12,14,22-23H,4,10H2,1-3H3,(H,18,21)(H,19,20)/t11-,12-,14-/m0/s1 |
| InChIKey | InChI | 1.03 | WMMGWXIYADLQHX-OBJOEFQTSA-N |
