Ligand |
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| Ligand Name: 18-carboxymethoxy-cleaviminium | ||
| HET ID: KJE | PubChem: 146018684 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: COC(=O)[C@@H]1C[C@H]2C[N+](=CC(=C2)CC)CCC2C1=Nc1c2cccc1 | ||
| Standard InChI: InChI=1S/C21H25N2O2/c1-3-14-10-15-11-18(21(24)25-2)20-17(8-9-23(12-14)13-15)16-6-4-5-7-19(16)22-20/h4-7,10,12,15,17-18H,3,8-9,11,13H2,1-2H3/q+1/t15-,17?,18+/m0/s1 | ||
| Molecular Formula: C21H25N2O2+ | Mol. Weight: 337.4354 | Heavy Atoms: 25 |
| Charge: 1 | Is Chiral: True | logP: 2.8832 |
| HBD: 0 | HBA: 3 | TPSA: 41.67 |
| #Bonds: 30 | #Rotatable Bonds: 3 | Shape Complexity: 0.47619048 |
| Stereocomplexity: 0.14285715 | Ligand Type: Small Molecule | |
Binding Affinity |
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