PRD_000909
Summary
| Name: | N-[(benzyloxy)carbonyl]-L-leucyl-N-[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]-L-leucinamide |
| Synonyms: | MG262 |
| Formula: | C25 H42 B N3 O6 |
| Formal charge: | 0 |
| Fomular weight: | 491.428 |
| Component type: | peptide-like |
| Polymer sequences: | PHQ, LEU, LEU, BLE |
| Non-polymer components: | |
| BIRD class: | Enzyme inhibitor |
| Represented as: | single molecule |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(benzyloxy)carbonyl]-L-leucyl-N-[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]-L-leucinamide |
| OpenEye OEToolkits | 1.7.6 | [(1R)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butyl]boronic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(B(O)O)CC(C)C)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)CC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C25H42BN3O6/c1-16(2)12-20(24(31)29-22(26(33)34)14-18(5)6)27-23(30)21(13-17(3)4)28-25(32)35-15-19-10-8-7-9-11-19/h7-11,16-18,20-22,33-34H,12-15H2,1-6H3,(H,27,30)(H,28,32)(H,29,31)/t20-,21-,22-/m0/s1 |
| InChIKey | InChI | 1.03 | MWKOOGAFELWOCD-FKBYEOEOSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)B(O)O |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1)B(O)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | B([C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | B(C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)(O)O |
