XPR
Summary
| Name: | (2S,3aS,6R,7aS)-6-(sulfooxy)octahydro-1H-indole-2-carboxylic acid |
| Formula: | C9 H15 N O6 S |
| Formal charge: | 0 |
| Formula weight: | 265.283 Da |
| Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,3aS,6R,7aS)-6-(sulfooxy)octahydro-1H-indole-2-carboxylic acid |
| OpenEye OEToolkits | 1.7.0 | (2S,3aS,6R,7aS)-6-sulfooxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(O)OC1CCC2CC(C(=O)O)NC2C1 |
| SMILES_CANONICAL | CACTVS | 3.370 | OC(=O)[C@@H]1C[C@@H]2CC[C@H](C[C@@H]2N1)O[S](O)(=O)=O |
| SMILES | CACTVS | 3.370 | OC(=O)[CH]1C[CH]2CC[CH](C[CH]2N1)O[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C1C[C@H](C[C@H]2[C@@H]1C[C@H](N2)C(=O)O)OS(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | C1CC(CC2C1CC(N2)C(=O)O)OS(=O)(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C9H15NO6S/c11-9(12)8-3-5-1-2-6(4-7(5)10-8)16-17(13,14)15/h5-8,10H,1-4H2,(H,11,12)(H,13,14,15)/t5-,6+,7-,8-/m0/s1 |
| InChIKey | InChI | 1.03 | LLXVNHJENHJBBL-YWIQKCBGSA-N |
