Ligand |
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| Ligand Name: [Rh(Cp-Mal)(COD)] (NB4-Rh) | ||
| Canonical SMILES: [Rh]12345678C9C1CCC2C3CC9.C1=CC(N(C1=O)CCC41C5C6C7C81)=O | ||
| Standard InChI: InChI=1S/C11H10NO2.C8H12.Rh/c13-10-5-6-11(14)12(10)8-7-9-3-1-2-4-9;1-2-4-6-8-7-5-3-1;/h1-6H,7-8H2;1-2,7-8H,3-6H2; | ||
| HET Code: RMD | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C19H22NO2Rh | Mol. Weight: 399.07056 | logP: 4.2834 |
| HBD: 0 | HBA: 2 | |
| #Rotatable Bonds: 3 | TPSA: 37.38 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 96 | A | 12.86 | - | Vinyl Carbonyl |  |
Binding Affinity |
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