PRD_000316
Summary
| Name: | METHOXYSUCCINYL-ALA-ALA-PRO-VALINE BORONIC ACID |
| Formula: | C20 H35 B N4 O8 |
| Fomular weight: | 470.325 |
| Component type: | peptide-like |
| Polymer sequences: | MSU, ALA, ALA, PRO, B2V |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000184 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-(4-methoxy-4-oxobutanoyl)-L-alanyl-L-alanyl-N-[(1R)-1-(dihydroxyboranyl)-2-methylpropyl]-L-prolinamide |
| OpenEye OEToolkits | 1.7.6 | [(1R)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-[(4-methoxy-4-oxidanylidene-butanoyl)amino]propanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]-2-methyl-propyl]boronic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(B(O)O)C(C)C)C1N(C(=O)C(NC(=O)C(NC(=O)CCC(=O)OC)C)C)CCC1 |
| InChI | InChI | 1.03 | InChI=1S/C20H35BN4O8/c1-11(2)17(21(31)32)24-19(29)14-7-6-10-25(14)20(30)13(4)23-18(28)12(3)22-15(26)8-9-16(27)33-5/h11-14,17,31-32H,6-10H2,1-5H3,(H,22,26)(H,23,28)(H,24,29)/t12-,13?,14?,17-/m0/s1 |
| InChIKey | InChI | 1.03 | YPHQJTAKLOESOF-VWLISTAJSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](B(O)O)C(C)C |
| SMILES | CACTVS | 3.370 | COC(=O)CCC(=O)N[CH](C)C(=O)N[CH](C)C(=O)N1CCC[CH]1C(=O)N[CH](B(O)O)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | B([C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)OC)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | B(C(C(C)C)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)NC(=O)CCC(=O)OC)(O)O |
