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| Ligand Name: (3R,5R)-4-bromo-9-{3-[(R)-ethoxy(4-nitrophenoxy)phosphoryl]propyl}-3,5-dimethyl-3,5-dithia-4-palladatricyclo[5.3.1.0⁴,¹¹]undeca-1(11),7,9-triene-3,5-diium |
| Ligand Type: non-polymer |
| Ligand ID: COVPDB1329 |
PubChem:
49867699
|
Synonym(s):
- bromo(4-{3-[(r)-ethoxy(4-nitrophenoxy)phosphoryl]propyl}-2,6-bis[(methylsulfanyl-kappas)methyl]phenyl-kappac~1~)palladium(2+)
- ethyl 4-nitrophenyl p-[3-(4-(bromopallado)-1,3-bis[(methylthio)methyl]-phenyl)propyl]phosphonate
show 1 synonym(s)
|
| DrugBank: - |
ChEMBL: - |
| Canonical SMILES: CCO[P@](=O)(CCCc1cc2c3c(c1)C[S@+]([Pd]3([S@@+](C2)C)Br)C)Oc4ccc(cc4)[N+](=O)[O-] |
| Standard InChI: InChI=1S/C21H27NO5PS2.BrH.Pd/c1-4-26-28(25,27-21-9-7-20(8-10-21)22(23)24)11-5-6-17-12-18(15-29-2)14-19(13-17)16-30-3;;/h7-10,12-13H,4-6,11,15-16H2,1-3H3;1H;/q;;+3/p-1/t28-;;/m1../s1 |
| Molecular Formula: C21H27BrNO5PPdS2+2 |
Mol. Weight: 652.92755 |
logP: 5.2785 |
| HBD: 0 | HBA: 5 |
| #Rotatable Bonds: 9 | TPSA: 78.67 |