Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(NC(C)[B-](O)(O)O)CCCCC(C(=O)O)N |
SMILES_CANONICAL | CACTVS | 3.352 | C[C@@H](NC(=O)CCCC[C@@H](N)C(O)=O)[B-](O)(O)O |
SMILES | CACTVS | 3.352 | C[CH](NC(=O)CCCC[CH](N)C(O)=O)[B-](O)(O)O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | [B-]([C@@H](C)NC(=O)CCCC[C@H](C(=O)O)N)(O)(O)O |
SMILES | OpenEye OEToolkits | 1.6.1 | [B-](C(C)NC(=O)CCCCC(C(=O)O)N)(O)(O)O |
InChI | InChI | 1.03 | InChI=1S/C9H20BN2O6/c1-6(10(16,17)18)12-8(13)5-3-2-4-7(11)9(14)15/h6-7,16-18H,2-5,11H2,1H3,(H,12,13)(H,14,15)/q-1/t6-,7-/m1/s1 |
InChIKey | InChI | 1.03 | ZSMKWHGOAVMEJJ-RNFRBKRXSA-N |