PRD_000314
Summary
| Name: | METHOXYSUCCINYL-ALA-ALA-PRO-ALANINE BORONIC ACID |
| Formula: | C18 H31 B N4 O8 |
| Fomular weight: | 442.272 |
| Component type: | peptide-like |
| Polymer sequences: | MSU, ALA, ALA, PRO, B2A |
| 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)ethyl]-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]ethyl]boronic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(B(O)O)C)C1N(C(=O)C(NC(=O)C(NC(=O)CCC(=O)OC)C)C)CCC1 |
| InChI | InChI | 1.03 | InChI=1S/C18H31BN4O8/c1-10(20-14(24)7-8-15(25)31-4)16(26)21-11(2)18(28)23-9-5-6-13(23)17(27)22-12(3)19(29)30/h10-13,29-30H,5-9H2,1-4H3,(H,20,24)(H,21,26)(H,22,27)/t10-,11?,12-,13?/m0/s1 |
| InChIKey | InChI | 1.03 | DEEKOPUDSUGYBY-QCXCNERSSA-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](C)B(O)O |
| SMILES | CACTVS | 3.370 | COC(=O)CCC(=O)N[CH](C)C(=O)N[CH](C)C(=O)N1CCC[CH]1C(=O)N[CH](C)B(O)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | B([C@H](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)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)NC(=O)CCC(=O)OC)(O)O |
