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Complex #1192 — Ru(2) [Ru-RGD]

2D Structure

Structure
⬇ MOL V3000

Info

ID1192
MetalRu
Oxidation state2
Charge2
Donor atoms{"N": 6}
AbbreviationRu-RGD
SMILESCOc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.COc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.N=C(N)NCCCC1NC(=O)C(CCCCNC(=O)CCCNC(=O)c2ccc3nc(-c4ccccn4)[nH]c3c2)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(=O)O)NC(=O)CNC1=O

TUCAN

C84H83N21O11Ru/(1-148)(2-114)(3-118)(4-89)(5-111)(6-117)(7-133)(8-86)(9-156)(10-156)(11-93)(12-134)(13-114)(14-119)(15-84)(16-111)(17-117)(18-156)(19-157)(20-128)(21-157)(22-149)(23-151)(24-116)(25-103)(26-135)(27-115)(28-136)(29-98)(30-112)(31-85)(32-99)(33-112)(34-90)(35-101)(36-119)(37-133)(38-102)(39-100)(40-135)(41-115)(42-136)(43-118)(44-116)(45-134)(46-130)(47-113)(48-97)(49-113)(50-150)(51-95)(52-88)(53-87)(54-131)(55-104)(56-91)(57-92)(58-94)(59-106)(60-157)(61-96)(62-108)(63-105)(64-110)(65-129)(66-132)(67-107)(68-109)(69-175)(70-168)(71-177)(72-168)(73-183)(74-174)(75-180)(76-176)(77-179)(78-172)(79-173)(80-178)(81-181)(82-182)(83-197)(84-89)(84-101)(85-90)(85-101)(86-88)(86-158)(87-94)(87-129)(88-126)(89-121)(90-121)(91-92)(91-158)(92-126)(93-95)(93-128)(94-124)(95-120)(96-104)(96-122)(97-99)(97-130)(98-99)(98-137)(100-123)(100-140)(102-103)(102-123)(103-139)(104-131)(105-110)(105-125)(106-108)(106-159)(107-109)(107-159)(108-127)(109-127)(110-132)(111-121)(111-149)(112-113)(112-114)(113-135)(114-148)(115-150)(115-167)(116-117)(116-162)(117-133)(118-119)(118-136)(119-151)(120-141)(120-146)(122-138)(122-143)(123-160)(124-142)(124-147)(125-144)(125-145)(126-153)(127-154)(128-184)(129-169)(130-170)(131-188)(132-171)(133-174)(134-164)(134-175)(135-172)(136-180)(137-152)(137-170)(138-144)(138-186)(139-140)(139-185)(140-176)(141-142)(141-184)(142-169)(143-145)(143-188)(144-181)(145-171)(146-147)(146-187)(147-182)(148-166)(148-179)(149-165)(149-178)(150-161)(150-173)(151-163)(151-177)(152-176)(152-185)(153-181)(153-186)(154-182)(154-187)(155-168)(155-180)(155-183)(156-198)(157-199)(158-198)(159-199)(160-174)(160-192)(161-178)(161-193)(162-172)(162-191)(163-175)(163-189)(164-173)(164-194)(165-179)(165-190)(166-177)(166-195)(167-196)(167-197)(183-200)(184-200)(185-200)(186-200)(187-200)(188-200)

Measurements (6)

Cell lineIC₅₀ dark (µM)IC₅₀ light (µM)DOIYear
CaSki3.8— 10.1016/j.biomaterials.2018.12... 2019
SiHa8.9— 10.1016/j.biomaterials.2018.12... 2019
HeLa12— 10.1016/j.biomaterials.2018.12... 2019
Ect1/E6E721— 10.1016/j.biomaterials.2018.12... 2019
MCF-727— 10.1016/j.biomaterials.2018.12... 2019
LO256— 10.1016/j.biomaterials.2018.12... 2019

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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