95B
Summary
| Name: | Azotochelin |
| Formula: | C20 H22 N2 O8 |
| Formal charge: | 0 |
| Formula weight: | 418.397 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-2,6-bis[[2,3-bis(oxidanyl)phenyl]carbonylamino]hexanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C20H22N2O8/c23-14-8-3-5-11(16(14)25)18(27)21-10-2-1-7-13(20(29)30)22-19(28)12-6-4-9-15(24)17(12)26/h3-6,8-9,13,23-26H,1-2,7,10H2,(H,21,27)(H,22,28)(H,29,30)/t13-/m0/s1 |
| InChIKey | InChI | 1.03 | KQPFLOCEYZIIRD-ZDUSSCGKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c2cccc(O)c2O |
| SMILES | CACTVS | 3.385 | OC(=O)[CH](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c2cccc(O)c2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(c(c(c1)O)O)C(=O)NCCCC[C@@H](C(=O)O)NC(=O)c2cccc(c2O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(c(c(c1)O)O)C(=O)NCCCCC(C(=O)O)NC(=O)c2cccc(c2O)O |
