BY0
Summary
| Name: | [(1S)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]ethyl]boronic acid |
| Formula: | C14 H18 B N O4 S |
| Formal charge: | 0 |
| Formula weight: | 307.173 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | [(1~{S})-2-(1-benzofuran-3-yl)-1-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]ethyl]boronic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C14H18BNO4S/c1-9(8-21)14(17)16-13(15(18)19)6-10-7-20-12-5-3-2-4-11(10)12/h2-5,7,9,13,18-19,21H,6,8H2,1H3,(H,16,17)/t9-,13-/m1/s1 |
| InChIKey | InChI | 1.03 | RHFFZKGRUWBIGC-NOZJJQNGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](CS)C(=O)N[C@H](Cc1coc2ccccc12)B(O)O |
| SMILES | CACTVS | 3.385 | C[CH](CS)C(=O)N[CH](Cc1coc2ccccc12)B(O)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | B([C@@H](Cc1coc2c1cccc2)NC(=O)[C@H](C)CS)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | B(C(Cc1coc2c1cccc2)NC(=O)C(C)CS)(O)O |
