Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c1ccccc1C(c3ccc(\C=C2\C(N(C(C(C(O)C)N)=N2)CC(=O)O)=O)cc3)=O |
InChI | InChI | 1.03 | InChI=1S/C22H21N3O5/c1-13(26)19(23)21-24-17(22(30)25(21)12-18(27)28)11-14-7-9-16(10-8-14)20(29)15-5-3-2-4-6-15/h2-11,13,19,26H,12,23H2,1H3,(H,27,28)/b17-11-/t13-,19-/m0/s1 |
InChIKey | InChI | 1.03 | QQKMSEAMLFRSCX-GBQBQLPHSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](O)[C@H](N)C1=NC(=C/c2ccc(cc2)C(=O)c3ccccc3)\C(=O)N1CC(O)=O |
SMILES | CACTVS | 3.385 | C[CH](O)[CH](N)C1=NC(=Cc2ccc(cc2)C(=O)c3ccccc3)C(=O)N1CC(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@H]([C@@H](C1=N/C(=C\c2ccc(cc2)C(=O)c3ccccc3)/C(=O)N1CC(=O)O)N)O |
SMILES | OpenEye OEToolkits | 2.0.6 | CC(C(C1=NC(=Cc2ccc(cc2)C(=O)c3ccccc3)C(=O)N1CC(=O)O)N)O |