Ligand |
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| Ligand Name: (Z6-benzene)Ru(1-{5-[bis(pyridin-2-yl)]pentyl}pyrrole2,5-dione)Cl | ||
| Canonical SMILES: Cl[Ru].O=C1C=CC(=O)N1CCCCCN(C1=CC=CC=N1)C1=NC=CC=C1 | ||
| Standard InChI: InChI=1S/C19H20N4O2.ClH.Ru/c24-18-10-11-19(25)23(18)15-7-1-6-14-22(16-8-2-4-12-20-16)17-9-3-5-13-21-17;;/h2-5,8-13H,1,6-7,14-15H2;1H;/q;;+1/p-1 | ||
| HET Code: YXX | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C19H20N4O2ClRu | Mol. Weight: 472.92 | logP: -3.32 |
| HBD: 0 | HBA: 5 | |
| #Rotatable Bonds: 6 | TPSA: 50.48 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 25 | J | 21.14 | - | Vinyl Carbonyl |  |
Binding Affinity |
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