O93
Summary
| Name: | 2-[(1~{R},3~{R},4~{S})-3-azanyl-3-carboxy-4-[(dimethylamino)methyl]cyclohexyl]ethyl-$l^{3}-oxidanyl-bis(oxidanyl)boron |
| Formula: | C12 H27 B N2 O5 |
| Formal charge: | 1 |
| Formula weight: | 290.164 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | 2-[(1~{R},3~{R},4~{S})-3-azanyl-3-carboxy-4-[(dimethylamino)methyl]cyclohexyl]ethyl-oxidaniumyl-bis(oxidanyl)boron |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C12H27BN2O5/c1-15(2)8-10-4-3-9(5-6-13(18,19)20)7-12(10,14)11(16)17/h9-10,18-19H,3-8,14,20H2,1-2H3,(H,16,17)/q+1/t9-,10-,12+/m0/s1 |
| InChIKey | InChI | 1.06 | MIFIXLBUGCLQNB-JBLDHEPKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)C[C@@H]1CC[C@@H](CC[B](O)(O)[OH2+])C[C@]1(N)C(O)=O |
| SMILES | CACTVS | 3.385 | CN(C)C[CH]1CC[CH](CC[B](O)(O)[OH2+])C[C]1(N)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | B(CC[C@@H]1CC[C@H]([C@](C1)(C(=O)O)N)CN(C)C)([OH2+])(O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | B(CCC1CCC(C(C1)(C(=O)O)N)CN(C)C)([OH2+])(O)O |
