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Complex #1384 — Ru(2) [2]

2D Structure

Structure
⬇ MOL V3000

Info

ID1384
MetalRu
Oxidation state2
Charge0
Donor atoms{"O": 2, "N": 6}
Abbreviation2
SMILESO=S(=O)([O-])c1cccc(-c2ccnc3c2ccc2c(-c4cccc(S(=O)(=O)[O-])c4)ccnc23)c1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1

TUCAN

C72H46N6O6RuS2/(1-105)(2-48)(3-52)(4-49)(5-50)(6-51)(7-55)(8-60)(9-54)(10-62)(11-59)(12-67)(13-65)(14-64)(15-68)(16-69)(17-70)(18-47)(19-53)(20-77)(21-56)(22-72)(23-75)(24-74)(25-108)(26-58)(27-57)(28-83)(29-71)(30-63)(31-66)(32-78)(33-106)(34-107)(35-84)(36-86)(37-73)(38-109)(39-61)(40-76)(41-81)(42-110)(43-79)(44-80)(45-82)(46-85)(47-53)(47-88)(48-49)(48-51)(49-95)(50-51)(50-55)(52-87)(52-105)(53-89)(54-60)(54-62)(55-95)(56-92)(56-108)(57-91)(57-117)(58-72)(58-117)(59-62)(59-65)(60-98)(61-90)(61-106)(63-66)(63-96)(64-67)(64-77)(65-98)(66-99)(67-69)(68-70)(68-71)(69-78)(70-79)(71-80)(72-74)(73-93)(73-118)(74-91)(75-94)(75-110)(76-97)(76-107)(77-100)(78-100)(79-101)(80-101)(81-102)(81-109)(82-86)(82-93)(83-85)(83-103)(84-86)(84-118)(85-104)(87-88)(87-95)(88-112)(89-90)(89-113)(90-98)(91-92)(92-103)(93-94)(94-104)(96-97)(96-115)(97-100)(99-102)(99-116)(101-102)(103-111)(104-114)(105-119)(106-121)(107-122)(108-120)(109-123)(110-124)(111-114)(111-120)(112-113)(112-119)(113-121)(114-124)(115-116)(115-122)(116-123)(117-131)(118-132)(119-133)(120-133)(121-133)(122-133)(123-133)(124-133)(125-131)(126-131)(127-131)(128-132)(129-132)(130-132)(131-133)(132-133)

Measurements (6)

Cell lineIC₅₀ dark (µM)IC₅₀ light (µM)DOIYear
SF3— 10.1016/j.jphotochem.2017.10.0... 2018
ML210— 10.1016/j.jphotochem.2017.10.0... 2018
B1613— 10.1016/j.jphotochem.2017.10.0... 2018
MDA-MB-231—— 10.1016/j.jphotochem.2017.10.0... 2018
MCF-7—— 10.1016/j.jphotochem.2017.10.0... 2018
Caco-2—— 10.1016/j.jphotochem.2017.10.0... 2018

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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