Ligand |
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| Ligand Name: IPRATROPIUM | ||
| HET ID: X8M | PubChem: 6604365 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: OC[C@@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N@@+]2(C)C(C)C | ||
| Standard InChI: InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17+,18+,19-,21-/m0/s1 | ||
| Molecular Formula: C20H30NO3+ | Mol. Weight: 332.4571 | Heavy Atoms: 24 |
| Charge: 1 | Is Chiral: True | logP: 2.8129 |
| HBD: 1 | HBA: 3 | TPSA: 46.53 |
| #Bonds: 30 | #Rotatable Bonds: 6 | Shape Complexity: 0.65 |
| Stereocomplexity: 0.25 | Ligand Type: Small Molecule | |
Binding Affinity |
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