Info
| ID | 838 |
| Metal | Ru |
| Oxidation state | 2 |
| Charge | 0 |
| Donor atoms | {"O": 1, "N": 4} |
| Abbreviation | Complex 1 |
| SMILES | Cc1ccc(C(C)C)cc1.O=S(=O)([O-])OCCc1cn(Cc2ccccn2)nn1.[Cl-] |
TUCAN
C20H25N4O4RuS/(1-26)(2-32)(3-27)(4-26)(5-26)(6-30)(7-41)(8-29)(9-42)(10-31)(11-45)(12-36)(13-45)(14-40)(15-42)(16-36)(17-35)(18-27)(19-27)(20-28)(21-33)(22-28)(23-39)(24-34)(25-28)(26-37)(27-39)(28-39)(29-30)(29-44)(30-31)(31-41)(32-33)(32-37)(33-38)(34-35)(34-38)(35-37)(36-43)(36-45)(38-39)(40-43)(40-47)(41-48)(42-44)(42-47)(43-46)(44-48)(45-53)(46-49)(47-49)(48-55)(49-55)(50-54)(51-54)(52-54)(53-54)(53-55)(54-55)
Measurements (6)
| Cell line | IC₅₀ dark (µM) | IC₅₀ light (µM) | DOI | Year |
| A375 | 33 | — | 10.14233/ajchem.2022.23788 | 2022 |
| HCT-15 | 36 | — | 10.14233/ajchem.2022.23788 | 2022 |
| BxPC-3 | 49 | — | 10.14233/ajchem.2022.23788 | 2022 |
| A431 | 1.1e+02 | — | 10.14233/ajchem.2022.23788 | 2022 |
| A549 | 1.3e+02 | — | 10.14233/ajchem.2022.23788 | 2022 |
| HEK293 | 4.6e+02 | — | 10.14233/ajchem.2022.23788 | 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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