Info
| ID | 5316 |
| Metal | Ir |
| Oxidation state | 3 |
| Charge | 0 |
| Donor atoms | {"O": 1, "N": 3} |
| Abbreviation | 4BrIr |
| SMILES | [O-]c1cccc2c(Br)ccnc12.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1 |
TUCAN
C39H25BrIrN3O/(1-29)(2-38)(3-30)(4-32)(5-31)(6-40)(7-36)(8-41)(9-42)(10-39)(11-44)(12-46)(13-33)(14-47)(15-57)(16-48)(17-43)(18-34)(19-35)(20-28)(21-49)(22-51)(23-45)(24-50)(25-37)(26-28)(26-52)(27-51)(27-55)(28-39)(29-31)(29-33)(30-40)(30-58)(31-60)(32-43)(32-59)(33-41)(34-42)(34-61)(35-42)(35-45)(36-38)(36-39)(37-47)(37-48)(38-52)(40-53)(41-53)(43-54)(44-49)(44-55)(45-54)(46-49)(46-51)(47-63)(48-56)(50-57)(50-64)(52-58)(53-60)(54-61)(55-59)(56-62)(56-64)(57-65)(58-66)(59-67)(60-66)(61-67)(62-63)(62-65)(63-68)(64-69)(65-70)(66-70)(67-70)
Measurements (3)
| Cell line | IC₅₀ dark (µM) | IC₅₀ light (µM) | DOI | Year |
| A549cisR | 0.53 | — | 10.1016/j.inoche.2022.109609 | 2022 |
| A549 | 6.4 | — | 10.1016/j.inoche.2022.109609 | 2022 |
| HL-7702 | 83 | — | 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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