DH4
Summary
| Name: | 2-[(1R)-1-{[(E)-azepan-1-ylmethylidene]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
| Synonyms: | Mecillinam, bound form |
| Formula: | C15 H25 N3 O3 S |
| Formal charge: | 0 |
| Formula weight: | 327.442 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[(1R)-1-{[(E)-azepan-1-ylmethylidene]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | 2-[(1S)-1-[(E)-azepan-1-ylmethylideneamino]-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1NC(SC1(C)C)C(/N=C/N2CCCCCC2)C=O |
| InChI | InChI | 1.03 | InChI=1S/C15H25N3O3S/c1-15(2)12(14(20)21)17-13(22-15)11(9-19)16-10-18-7-5-3-4-6-8-18/h9-13,17H,3-8H2,1-2H3,(H,20,21)/b16-10+/t11-,12?,13?/m1/s1 |
| InChIKey | InChI | 1.03 | GIESTXBEHWEDNC-XRSRENSCSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC1(C)SC(NC1C(O)=O)[C@@H](C=O)N=CN2CCCCCC2 |
| SMILES | CACTVS | 3.370 | CC1(C)SC(NC1C(O)=O)[CH](C=O)N=CN2CCCCCC2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1(C(NC(S1)[C@H](C=O)/N=C/N2CCCCCC2)C(=O)O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1(C(NC(S1)C(C=O)N=CN2CCCCCC2)C(=O)O)C |
