S5K
Summary
| Name: | [(1R)-2-(1-benzofuran-3-yl)-1-{[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]formamido}ethyl]boronic acid |
| Synonyms: | [(1~{R})-2-(1-benzofuran-3-yl)-1-[[(1~{S},2~{R},4~{R})-7-oxabicyclo[2.2.1]heptan-2-yl]carbonylamino]ethyl]boronic acid [(1R)-2-(1-benzofuran-3-yl)-1-{[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]formamido}ethyl]boronic acid; ((R)-2-(benzofuran-3-yl)-1-((1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxamido)ethyl)boronic acid; [(1R)-2-(1-benzofuran-3-yl)-1-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]carbonylamino]ethyl]boronic acid |
| Formula: | C17 H20 B N O5 |
| Formal charge: | 0 |
| Formula weight: | 329.155 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(1~{R})-2-(1-benzofuran-3-yl)-1-[[(1~{S},2~{R},4~{R})-7-oxabicyclo[2.2.1]heptan-2-yl]carbonylamino]ethyl]boronic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C17H20BNO5/c20-17(13-8-11-5-6-15(13)24-11)19-16(18(21)22)7-10-9-23-14-4-2-1-3-12(10)14/h1-4,9,11,13,15-16,21-22H,5-8H2,(H,19,20)/t11-,13-,15+,16+/m1/s1 |
| InChIKey | InChI | 1.03 | RFQDLTYXNINJON-OYNZBZHQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OB(O)[C@H](Cc1coc2ccccc12)NC(=O)[C@@H]3C[C@H]4CC[C@@H]3O4 |
| SMILES | CACTVS | 3.385 | OB(O)[CH](Cc1coc2ccccc12)NC(=O)[CH]3C[CH]4CC[CH]3O4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | B([C@H](Cc1coc2c1cccc2)NC(=O)[C@@H]3C[C@H]4CC[C@@H]3O4)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | B(C(Cc1coc2c1cccc2)NC(=O)C3CC4CCC3O4)(O)O |
