CGB
Summary
| Name: | CALYSTEGINE B2 |
| Synonyms: | (1S,2R,3S,4R,5S)-8-AZABICYCLO[3.2.1]OCTANE-1,2,3,4-TETROL |
| Formula: | C7 H13 N O4 |
| Formal charge: | 0 |
| Formula weight: | 175.182 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol |
| OpenEye OEToolkits | 1.5.0 | (1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | OC12NC(CC1)C(O)C(O)C2O |
| SMILES_CANONICAL | CACTVS | 3.341 | O[C@@H]1[C@@H](O)[C@H](O)[C@]2(O)CC[C@H]1N2 |
| SMILES | CACTVS | 3.341 | O[CH]1[CH](O)[CH](O)[C]2(O)CC[CH]1N2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1C[C@]2([C@H]([C@@H]([C@H]([C@@H]1N2)O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1CC2(C(C(C(C1N2)O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4+,5-,6+,7-/m1/s1 |
| InChIKey | InChI | 1.03 | FXFBVZOJVHCEDO-IBISWUOJSA-N |
