JO9
Summary
| Name: | (2~{R},4~{S})-2-[(1~{R})-2-(azepan-1-yl)-1-formamido-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
| Synonyms: | mecillinam degradation product |
| Formula: | C15 H25 N3 O4 S |
| Formal charge: | 0 |
| Formula weight: | 343.442 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R},4~{S})-2-[(1~{R})-2-(azepan-1-yl)-1-formamido-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C15H25N3O4S/c1-15(2)11(14(21)22)17-12(23-15)10(16-9-19)13(20)18-7-5-3-4-6-8-18/h9-12,17H,3-8H2,1-2H3,(H,16,19)(H,21,22)/t10-,11-,12+/m0/s1 |
| InChIKey | InChI | 1.06 | PMJUGUXXJDBOJL-SDDRHHMPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC=O)C(=O)N2CCCCCC2 |
| SMILES | CACTVS | 3.385 | CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC=O)C(=O)N2CCCCCC2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1([C@@H](N[C@H](S1)[C@@H](C(=O)N2CCCCCC2)NC=O)C(=O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(C(NC(S1)C(C(=O)N2CCCCCC2)NC=O)C(=O)O)C |
