Info
| ID | 5317 |
| Metal | Ir |
| Oxidation state | 3 |
| Charge | 0 |
| Donor atoms | {"O": 1, "N": 3} |
| Abbreviation | 5BrIr |
| SMILES | [O-]c1ccc(Br)c2cccnc12.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1 |
TUCAN
C39H25BrIrN3O/(1-29)(2-38)(3-28)(4-31)(5-41)(6-36)(7-57)(8-44)(9-34)(10-33)(11-40)(12-45)(13-47)(14-35)(15-50)(16-37)(17-32)(18-43)(19-42)(20-30)(21-49)(22-51)(23-46)(24-39)(25-48)(26-30)(26-52)(27-51)(27-55)(28-41)(28-58)(29-31)(29-33)(30-40)(31-61)(32-44)(32-59)(33-42)(34-43)(34-62)(35-43)(35-46)(36-38)(36-40)(37-48)(37-64)(38-52)(39-50)(39-56)(41-53)(42-53)(44-54)(45-49)(45-55)(46-54)(47-49)(47-51)(48-63)(50-57)(52-58)(53-61)(54-62)(55-59)(56-60)(56-64)(57-67)(58-65)(59-66)(60-63)(60-67)(61-65)(62-66)(63-68)(64-69)(65-70)(66-70)(67-70)
Measurements (3)
| Cell line | IC₅₀ dark (µM) | IC₅₀ light (µM) | DOI | Year |
| A549cisR | 0.09 | — | 10.1016/j.inoche.2022.109609 | 2022 |
| A549 | 3.7 | — | 10.1016/j.inoche.2022.109609 | 2022 |
| HL-7702 | 86 | — | 10.1016/j.inoche.2022.109609 | 2022 |
Source-assisted 2D generator
Builds the drawing from source ligand graphs and explicit donor metadata, then uses Metal2D only for layout. Publication output uses black bonds without arrows or colour highlighting; validated octahedral enantiomers are encoded directly with solid and hashed wedge bonds.
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