Ligand |
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| Ligand Name: 3-(3-HYDROXY-BENZOYLOXY)-8-METHYL-8-AZA-BICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID | ||
| HET ID: OBE | PubChem: 448357, 5289062 | |
| DrugBank: - | ChEMBL: CHEMBL1234918 | |
| Canonical SMILES: Oc1cccc(c1)C(=O)O[C@H]1C[C@@H]2CC[C@H]([C@H]1C(=O)[O-])[N@H+]2C | ||
| Standard InChI: InChI=1S/C16H19NO5/c1-17-10-5-6-12(17)14(15(19)20)13(8-10)22-16(21)9-3-2-4-11(18)7-9/h2-4,7,10,12-14,18H,5-6,8H2,1H3,(H,19,20)/t10-,12+,13-,14+/m0/s1 | ||
| Molecular Formula: C16H19NO5 | Mol. Weight: 305.32578 | Heavy Atoms: 22 |
| Charge: 0 | Is Chiral: True | logP: 0.3023 |
| HBD: 2 | HBA: 5 | TPSA: 91.1 |
| #Bonds: 29 | #Rotatable Bonds: 4 | Shape Complexity: 0.5 |
| Stereocomplexity: 0.3125 | Ligand Type: Small Molecule | |
Binding Affinity |
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