04F
Summary
| Name: | (1S,2S)-2-amino-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| Formula: | C7 H14 N2 O5 S |
| Formal charge: | 0 |
| Formula weight: | 238.261 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,2S)-2-amino-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| OpenEye OEToolkits | 1.7.6 | (1S,2S)-2-azanyl-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NCCC1CC(N)C(O)S(=O)(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C7H14N2O5S/c8-5(7(11)15(12,13)14)3-4-1-2-9-6(4)10/h4-5,7,11H,1-3,8H2,(H,9,10)(H,12,13,14)/t4-,5-,7?/m0/s1 |
| InChIKey | InChI | 1.03 | XADNOHUHGUXHMN-CNGBTNQNSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)[S](O)(=O)=O |
| SMILES | CACTVS | 3.370 | N[CH](C[CH]1CCNC1=O)[CH](O)[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C1CNC(=O)[C@@H]1C[C@@H]([C@@H](O)S(=O)(=O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | C1CNC(=O)C1CC(C(O)S(=O)(=O)O)N |
