K9B
Summary
| Name: | (4~{R})-4-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid |
| Formula: | C19 H29 B N3 O6 |
| Formal charge: | -1 |
| Formula weight: | 406.261 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (4~{R})-4-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C19H29BN3O6/c21-8-9-22-14-6-4-12(5-7-14)10-17(24)23-16-11-13-2-1-3-15(19(25)26)18(13)29-20(16,27)28/h1-3,12,14,16,22,27-28H,4-11,21H2,(H,23,24)(H,25,26)/q-1/t12-,14-,16-/m0/s1 |
| InChIKey | InChI | 1.03 | BZPCNLIYJBPHQK-NOLJZWGESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCCN[C@H]1CC[C@@H](CC1)CC(=O)N[C@H]2Cc3cccc(C(O)=O)c3O[B-]2(O)O |
| SMILES | CACTVS | 3.385 | NCCN[CH]1CC[CH](CC1)CC(=O)N[CH]2Cc3cccc(C(O)=O)c3O[B-]2(O)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [B-]1([C@H](Cc2cccc(c2O1)C(=O)O)NC(=O)CC3CCC(CC3)NCCN)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | [B-]1(C(Cc2cccc(c2O1)C(=O)O)NC(=O)CC3CCC(CC3)NCCN)(O)O |
