A1MBD
Summary
| Name: | (3~{R})-2-oxidanyl-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid |
| Formula: | C12 H14 B N O5 |
| Formal charge: | 0 |
| Formula weight: | 263.054 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{R})-2-oxidanyl-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C12H14BNO5/c1-2-10(15)14-9-6-7-4-3-5-8(12(16)17)11(7)19-13(9)18/h3-5,9,18H,2,6H2,1H3,(H,14,15)(H,16,17)/t9-/m0/s1 |
| InChIKey | InChI | 1.06 | QAGGLFCWUVSERJ-VIFPVBQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)N[C@H]1Cc2cccc(C(O)=O)c2OB1O |
| SMILES | CACTVS | 3.385 | CCC(=O)N[CH]1Cc2cccc(C(O)=O)c2OB1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | B1([C@H](Cc2cccc(c2O1)C(=O)O)NC(=O)CC)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | B1(C(Cc2cccc(c2O1)C(=O)O)NC(=O)CC)O |
