KJK
Summary
| Name: | (3~{R})-3-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid |
| Formula: | C19 H28 B N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 389.254 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{R})-3-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C19H28BN3O5/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)28-20(16)27/h1-3,12,14,16,22,27H,4-11,21H2,(H,23,24)(H,25,26)/t12-,14-,16-/m0/s1 |
| InChIKey | InChI | 1.03 | PFZUWUXKQPRWAL-NOLJZWGESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCCN[C@@H]1CC[C@H](CC1)CC(=O)N[C@H]2Cc3cccc(C(O)=O)c3OB2O |
| SMILES | CACTVS | 3.385 | NCCN[CH]1CC[CH](CC1)CC(=O)N[CH]2Cc3cccc(C(O)=O)c3OB2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | B1([C@H](Cc2cccc(c2O1)C(=O)O)NC(=O)CC3CCC(CC3)NCCN)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | B1(C(Cc2cccc(c2O1)C(=O)O)NC(=O)CC3CCC(CC3)NCCN)O |
