A1LXG
Summary
| Name: | 2-[[(3~{R})-6-(azetidin-3-yloxy)-1,1-bis(oxidanyl)-3~{H}-2,1-benzoxaborol-1-ium-3-yl]methyl]prop-2-enoic acid |
| Formula: | C14 H17 B N O6 |
| Formal charge: | -1 |
| Formula weight: | 306.099 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[[(9~{R})-4-(azetidin-3-yloxy)-7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-9-yl]methyl]prop-2-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C14H17BNO6/c1-8(14(17)18)4-13-11-3-2-9(21-10-6-16-7-10)5-12(11)15(19,20)22-13/h2-3,5,10,13,16,19-20H,1,4,6-7H2,(H,17,18)/q-1/t13-/m1/s1 |
| InChIKey | InChI | 1.06 | JUFYVFSDLSYUPR-CYBMUJFWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C(=C)C[C@H]1O[B-](O)(O)c2cc(OC3CNC3)ccc12 |
| SMILES | CACTVS | 3.385 | OC(=O)C(=C)C[CH]1O[B-](O)(O)c2cc(OC3CNC3)ccc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [B-]1(c2cc(ccc2[C@H](O1)CC(=C)C(=O)O)OC3CNC3)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | [B-]1(c2cc(ccc2C(O1)CC(=C)C(=O)O)OC3CNC3)(O)O |
