A1H04
Summary
| Name: | [(5~{S})-5-azanyl-4-[[[(2~{S})-2-azanyl-3-methyl-butanoyl]amino]methyl]-6-oxidanyl-6-oxidanylidene-hexyl]-$l^{3}-oxidanyl-bis(oxidanyl)boron |
| Formula: | C12 H27 B N3 O6 |
| Formal charge: | -1 |
| Formula weight: | 320.17 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(4~{S},5~{S})-5-azanyl-4-[[[(2~{S})-2-azanyl-3-methyl-butanoyl]amino]methyl]-6-oxidanyl-6-oxidanylidene-hexyl]-tris(oxidanyl)boranuide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C12H27BN3O6/c1-7(2)9(14)11(17)16-6-8(10(15)12(18)19)4-3-5-13(20,21)22/h7-10,20-22H,3-6,14-15H2,1-2H3,(H,16,17)(H,18,19)/q-1/t8-,9-,10-/m0/s1 |
| InChIKey | InChI | 1.06 | OFEFMXQRUGBNSS-GUBZILKMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](N)C(=O)NC[C@H](CCC[B-](O)(O)O)[C@H](N)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)[CH](N)C(=O)NC[CH](CCC[B-](O)(O)O)[CH](N)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [B-](CCC[C@@H](CNC(=O)[C@H](C(C)C)N)[C@@H](C(=O)O)N)(O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | [B-](CCCC(CNC(=O)C(C(C)C)N)C(C(=O)O)N)(O)(O)O |
