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Complex #1435 — Ru(2) [Rup-04]

2D Structure

Structure
⬇ MOL V3000

Info

ID1435
MetalRu
Oxidation state2
Charge1
Donor atoms{"N": 6}
AbbreviationRup-04
SMILESC1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3cccnc3)c3ccc([nH]3)c2-c2ccccc2)C=C1.[Cl-].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12

TUCAN

C67H45N9Ru/(1-53)(2-65)(3-67)(4-57)(5-64)(6-49)(7-55)(8-71)(9-95)(10-73)(11-56)(12-58)(13-74)(14-96)(15-47)(16-81)(17-46)(18-50)(19-51)(20-99)(21-77)(22-63)(23-68)(24-62)(25-66)(26-48)(27-69)(28-60)(29-59)(30-70)(31-61)(32-100)(33-52)(34-72)(35-78)(36-54)(37-97)(38-75)(39-82)(40-98)(41-76)(42-79)(43-80)(44-114)(45-115)(46-50)(46-83)(47-53)(47-83)(48-78)(48-84)(49-66)(49-92)(50-84)(51-55)(51-109)(52-54)(52-85)(53-95)(54-86)(55-112)(56-58)(56-64)(57-67)(57-106)(58-63)(59-60)(59-89)(60-98)(61-66)(61-72)(62-65)(62-108)(63-68)(64-87)(65-111)(67-107)(68-87)(69-70)(69-110)(70-105)(71-79)(71-96)(72-76)(73-74)(73-81)(74-90)(75-82)(75-90)(76-92)(77-80)(77-99)(78-100)(79-85)(80-86)(81-82)(83-101)(84-102)(85-103)(86-104)(87-88)(88-106)(88-111)(89-91)(89-97)(90-93)(91-105)(91-112)(92-94)(93-108)(93-109)(94-107)(94-110)(95-116)(96-117)(97-113)(98-113)(99-119)(100-120)(101-102)(101-116)(102-120)(103-104)(103-117)(104-119)(105-114)(106-118)(107-118)(108-115)(109-121)(110-114)(111-115)(112-121)(116-122)(117-122)(118-122)(119-122)(120-122)(121-122)

Measurements (8)

Cell lineIC₅₀ dark (µM)IC₅₀ light (µM)DOIYear
A54940— 10.1016/j.pdpdt.2017.02.001 2017
SGC-790140— 10.1016/j.pdpdt.2017.02.001 2017
MCF-752— 10.1016/j.pdpdt.2017.02.001 2017
RAW 264.73e+02— 10.1016/j.pdpdt.2017.02.001 2017
HepG2—— 10.1016/j.pdpdt.2017.02.001 2017
CNE-1—— 10.1016/j.pdpdt.2017.02.001 2017
CNE-2—— 10.1016/j.pdpdt.2017.02.001 2017
SW480—— 10.1016/j.pdpdt.2017.02.001 2017

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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