BG3
Summary
| Name: | 3-METHYL-5-SULFO-PYRROLIDINE-2-CARBOXYLIC ACID |
| Formula: | C6 H11 N O5 S |
| Formal charge: | 0 |
| Formula weight: | 209.22 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3R,5S)-3-methyl-5-sulfo-D-proline |
| OpenEye OEToolkits | 1.5.0 | (2R,3R,5S)-3-methyl-5-sulfo-pyrrolidine-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(O)C1NC(C(=O)O)C(C)C1 |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H]1C[C@@H](N[C@H]1C(O)=O)[S](O)(=O)=O |
| SMILES | CACTVS | 3.341 | C[CH]1C[CH](N[CH]1C(O)=O)[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H]1C[C@@H](N[C@H]1C(=O)O)S(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1CC(NC1C(=O)O)S(=O)(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C6H11NO5S/c1-3-2-4(13(10,11)12)7-5(3)6(8)9/h3-5,7H,2H2,1H3,(H,8,9)(H,10,11,12)/t3-,4+,5-/m1/s1 |
| InChIKey | InChI | 1.03 | PZCKFQRRNSACOM-MROZADKFSA-N |
