WXM
Summary
| Name: | 2-[(3~{R},6~{S})-2,2-bis(oxidanyl)-3-(2-thiophen-2-ylethanoylamino)-1-oxa-2-boranuidacyclohex-6-yl]ethanoic acid |
| Formula: | C12 H17 B N O6 S |
| Formal charge: | -1 |
| Formula weight: | 314.142 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[(3~{R},6~{S})-2,2-bis(oxidanyl)-3-(2-thiophen-2-ylethanoylamino)-1-oxa-2-boranuidacyclohex-6-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C12H17BNO6S/c15-11(7-9-2-1-5-21-9)14-10-4-3-8(6-12(16)17)20-13(10,18)19/h1-2,5,8,10,18-19H,3-4,6-7H2,(H,14,15)(H,16,17)/q-1/t8-,10-/m0/s1 |
| InChIKey | InChI | 1.03 | ZHOJKQMRDCUTLH-WPRPVWTQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C[C@@H]1CC[C@H](NC(=O)Cc2sccc2)[B-](O)(O)O1 |
| SMILES | CACTVS | 3.385 | OC(=O)C[CH]1CC[CH](NC(=O)Cc2sccc2)[B-](O)(O)O1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [B-]1([C@H](CC[C@H](O1)CC(=O)O)NC(=O)Cc2cccs2)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | [B-]1(C(CCC(O1)CC(=O)O)NC(=O)Cc2cccs2)(O)O |
