PDB CCD ID: | CGB |
Number of entries in BioLiP: | 4 |
Chemical formula: | C7 H13 N O4 |
InChI: | 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: | FXFBVZOJVHCEDO-IBISWUOJSA-N |
SMILES: | Software | SMILES |
---|
CACTVS 3.341 | O[CH]1[CH](O)[CH](O)[C]2(O)CC[CH]1N2 | CACTVS 3.341 | O[C@@H]1[C@@H](O)[C@H](O)[C@]2(O)CC[C@H]1N2 | OpenEye OEToolkits 1.5.0 | C1C[C@]2([C@H]([C@@H]([C@H]([C@@H]1N2)O)O)O)O | OpenEye OEToolkits 1.5.0 | C1CC2(C(C(C(C1N2)O)O)O)O | ACDLabs 10.04 | OC12NC(CC1)C(O)C(O)C2O |
|
Name: | CALYSTEGINE B2; (1S,2R,3S,4R,5S)-8-AZABICYCLO[3.2.1]OCTANE-1,2,3,4-TETROL |
ChEMBL: | CHEMBL526330 |
DrugBank: | DB04658 |
ZINC: | ZINC000012504453 |