6V7
Summary
| Name: | [(1~{R})-3-methyl-1-[[(2~{S},3~{S})-3-oxidanyl-2-[(6-phenylpyridin-2-yl)carbonylamino]butanoyl]amino]butyl]boronic acid |
| Formula: | C21 H28 B N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 413.275 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.5 | [(1~{R})-3-methyl-1-[[(2~{S},3~{S})-3-oxidanyl-2-[(6-phenylpyridin-2-yl)carbonylamino]butanoyl]amino]butyl]boronic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C21H28BN3O5/c1-13(2)12-18(22(29)30)24-21(28)19(14(3)26)25-20(27)17-11-7-10-16(23-17)15-8-5-4-6-9-15/h4-11,13-14,18-19,26,29-30H,12H2,1-3H3,(H,24,28)(H,25,27)/t14-,18-,19-/m0/s1 |
| InChIKey | InChI | 1.03 | SJFBTAPEPRWNKH-JVPBZIDWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(n1)c2ccccc2)[C@H](C)O)B(O)O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)[CH](NC(=O)c1cccc(n1)c2ccccc2)[CH](C)O)B(O)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | B([C@H](CC(C)C)NC(=O)[C@H]([C@H](C)O)NC(=O)c1cccc(n1)c2ccccc2)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.5 | B(C(CC(C)C)NC(=O)C(C(C)O)NC(=O)c1cccc(n1)c2ccccc2)(O)O |
