home← all complexes Ir builderC^N familiesD-MPNN

Complex #1598 — Ru(2) [TM85]

2D Structure

Structure
⬇ MOL V3000

Info

ID1598
MetalRu
Oxidation state2
Charge1
Donor atoms{"O": 1, "P": 1, "N": 2}
AbbreviationTM85
SMILESO=S(=O)([O-])c1cccc(P(c2ccccc2)c2ccccc2)c1.[Na+].c1cc[cH-]c1.c1ccc(-c2ccccn2)nc1

TUCAN

C33H27N2O3PRuS/(1-33)(2-53)(3-30)(4-29)(5-45)(6-54)(7-35)(8-28)(9-38)(10-36)(11-31)(12-43)(13-39)(14-37)(15-40)(16-42)(17-41)(18-44)(19-32)(20-49)(21-34)(22-46)(23-52)(24-48)(25-47)(26-51)(27-50)(28-31)(28-32)(29-30)(29-55)(30-33)(31-34)(32-46)(33-53)(34-46)(35-38)(35-41)(36-58)(36-60)(37-38)(37-57)(39-43)(39-51)(40-41)(40-57)(42-44)(42-52)(43-60)(44-49)(45-48)(45-54)(47-48)(47-56)(49-59)(50-52)(50-59)(51-58)(53-61)(54-62)(55-56)(55-61)(56-62)(57-66)(58-66)(59-66)(60-67)(61-68)(62-68)(63-67)(64-67)(65-67)(66-68)(67-68)

Measurements (19)

Cell lineIC₅₀ dark (µM)IC₅₀ light (µM)DOIYear
A27800.21— 10.1016/j.jinorgbio.2013.09.01... 2014
MCF-70.28— 10.1016/j.jinorgbio.2013.09.01... 2014
A2780cisR3.6— 10.1016/j.jinorgbio.2013.09.01... 2014
A27805— 10.1016/j.jinorgbio.2013.09.01... 2014
MCF-714— 10.1016/j.jinorgbio.2013.09.01... 2014
A278014— 10.1016/j.jinorgbio.2013.09.01... 2014
MDA-MB-23118— 10.1016/j.jinorgbio.2013.09.01... 2014
MCF-721— 10.1016/j.jinorgbio.2013.09.01... 2014
MDA-MB-23122— 10.1016/j.jinorgbio.2013.09.01... 2014
PC-326— 10.1016/j.jinorgbio.2013.09.01... 2014
HT-2928— 10.1016/j.jinorgbio.2013.09.01... 2014
V7940— 10.1016/j.jinorgbio.2013.09.01... 2014
A278040— 10.1016/j.jinorgbio.2013.09.01... 2014
A278040— 10.1007/s00775-014-1120-y 2014
MDA-MB-23146— 10.1016/j.jinorgbio.2013.09.01... 2014
MCF-7—— 10.1016/j.jinorgbio.2013.09.01... 2014
MDA-MB-231—— 10.1016/j.jinorgbio.2013.09.01... 2014
MCF-7—— 10.1007/s00775-014-1120-y 2014
MDA-MB-231—— 10.1007/s00775-014-1120-y 2014

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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