Ligand |
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| Ligand Name: bis[diethyl(methyl)-lambda~5~-phosphanyl]{bis[{[(2-{[2-(2,5-dioxopyrrol-1-yl)ethyl]amino}-2-oxoethyl)amino]methyl}(diethyl)-lambda~5~-phosphanyl]}rhodium | ||
| Canonical SMILES: CC[P](C)(CC)[Rh]([P](C)(CC)CC)([P](CC)(CC)CNCC(=O)NCCN1C(=O)C=CC1=O)[P](CC)(CC)CNCC(=O)NCCN2C(=O)C=CC2=O | ||
| Standard InChI: InChI=1S/2C13H22N3O3P.2C5H13P.Rh/c2*1-3-20(4-2)10-14-9-11(17)15-7-8-16-12(18)5-6-13(16)19;2*1-4-6(3)5-2;/h2*5-6,14H,3-4,7-10H2,1-2H3,(H,15,17);2*4-5H2,1-3H3; | ||
| HET Code: JY1 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C36H70N6O6P4Rh | Mol. Weight: 909.33624 | logP: 4.4661 |
| HBD: 4 | HBA: 8 | |
| #Rotatable Bonds: 26 | TPSA: 157.02 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 89 | A | 40.13 | - | Vinyl Carbonyl |  |
Binding Affinity |
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