home← all complexes Ir builderC^N familiesD-MPNN

Complex #978 — Ru(2) [1]

2D Structure

Structure
⬇ MOL V3000

Info

ID978
MetalRu
Oxidation state2
Charge0
Donor atoms{"O": 1}
Abbreviation1
SMILESCOc1ccc(/C=C/C(=O)/C=C([O-])/C=C/c2ccc(OC)c(OC)c2)cc1OC.Cc1ccc(C(C)C)cc1.[Cl-]

TUCAN

C33ClO6Ru/(1-21)(2-22)(3-21)(4-10)(4-28)(5-12)(5-32)(6-16)(6-19)(7-13)(7-20)(8-28)(8-32)(9-17)(9-23)(10-19)(11-19)(11-29)(12-23)(13-22)(14-18)(14-20)(15-23)(15-31)(16-30)(17-33)(18-22)(20-21)(24-37)(25-38)(26-36)(27-39)(28-34)(29-30)(29-37)(30-36)(31-33)(31-38)(32-35)(33-39)

Measurements (10)

Cell lineIC₅₀ dark (µM)IC₅₀ light (µM)DOIYear
A27809.4 10.1016/j.jinorgbio.2016.06.00... 2016
U-87 MG9.4 10.1016/j.jinorgbio.2016.06.00... 2016
MCF-711 10.1016/j.jinorgbio.2016.06.00... 2016
A54914 10.1016/j.jinorgbio.2016.06.00... 2016
HCT-11616 10.1016/j.jinorgbio.2016.06.00... 2016
HCT-116173.8 10.3390/molecules28227537 2023
HT-29295.2 10.3390/molecules28227537 2023
HepG231 10.1002/aoc.3685 2016
HeLa33 10.1002/aoc.3685 2016
HEK293T42 10.1002/aoc.3685 2016

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.

experimental validation surface
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