K9K
Summary
| Name: | (10aR)-2-(((1r,4R)-4-((2-aminoethyl)amino)cyclohexyl)methyl)-6-carboxy-4-hydroxy-4,10a-dihydro-10H-benzo[5,6][1,2]oxaborinino[2,3-b][1,4,2]oxazaborol-4-uide |
| Formula: | C19 H27 B N3 O5 |
| Formal charge: | -1 |
| Formula weight: | 388.246 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (7~{R})-5-[[4-(2-azanylethylamino)cyclohexyl]methyl]-3-oxidanyl-2,4-dioxa-6-aza-3-boranuidatricyclo[7.4.0.0^{3,7}]trideca-1(13),5,9,11-tetraene-13-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C19H27BN3O5/c21-8-9-22-14-6-4-12(5-7-14)10-17-23-16-11-13-2-1-3-15(19(24)25)18(13)28-20(16,26)27-17/h1-3,12,14,16,22,26H,4-11,21H2,(H,24,25)/q-1/t12-,14-,16-,20-/m0/s1 |
| InChIKey | InChI | 1.03 | SXCHFKLXJGSRKQ-DXJCSPRDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCCN[C@@H]1CC[C@H](CC1)CC2=N[C@H]3Cc4cccc(C(O)=O)c4O[B-]3(O)O2 |
| SMILES | CACTVS | 3.385 | NCCN[CH]1CC[CH](CC1)CC2=N[CH]3Cc4cccc(C(O)=O)c4O[B-]3(O)O2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [B-]12([C@H](Cc3cccc(c3O1)C(=O)O)N=C(O2)CC4CCC(CC4)NCCN)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | [B-]12(C(Cc3cccc(c3O1)C(=O)O)N=C(O2)CC4CCC(CC4)NCCN)O |
