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- ChemComp-JY1: bis[diethyl(methyl)-lambda~5~-phosphanyl]{bis[{[(2-{[2-(2,5-dioxo... -

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Basic information

EntryDatabase: PDB chemical components / ID: JY1
NameName: bis[diethyl(methyl)-lambda~5~-phosphanyl]{bis[{[(2-{[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino}-2-oxoethyl)amino]methyl}(diethyl)-lambda~5~-phosphanyl]}rhodium

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Chemical information

Composition
Formula: C36H74N6O6P4Rh / Number of atoms: 127 / Formula weight: 913.81 / Formal charge: 0
Others

6do0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JY1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DO0
History
Create componentOct 16, 2018
Initial releaseFeb 6, 2019
Other modificationJan 18, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01C(C)P(CC)(CNCC(NCCN1C(CCC1=O)=O)=O)[Rh](P(CC)(CC)C)(P(CC)(CC)CNCC(NCCN2C(CCC2=O)=O)=O)P(C)(CC)CC
CACTVS 3.385[Rh].CCP(C)CC.CCP(C)CC.CCP(CC)CNCC(=O)NCCN1C(=O)CCC1=O.CCP(CC)CNCC(=O)NCCN2C(=O)CCC2=O
OpenEye OEToolkits 2.0.7CC[P](C)(CC)[Rh]([P](C)(CC)CC)([P](CC)(CC)CNCC(=O)NCCN1C(=O)CCC1=O)[P](CC)(CC)CNCC(=O)NCCN2C(=O)CCC2=O

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SMILES CANONICAL

CACTVS 3.385[Rh].CCP(C)CC.CCP(C)CC.CCP(CC)CNCC(=O)NCCN1C(=O)CCC1=O.CCP(CC)CNCC(=O)NCCN2C(=O)CCC2=O
OpenEye OEToolkits 2.0.7CC[P](C)(CC)[Rh]([P](C)(CC)CC)([P](CC)(CC)CNCC(=O)NCCN1C(=O)CCC1=O)[P](CC)(CC)CNCC(=O)NCCN2C(=O)CCC2=O

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InChI

InChI 1.03InChI=1S/2C13H24N3O3P.2C5H13P.Rh/c2*1-3-20(4-2)10-14-9-11(17)15-7-8-16-12(18)5-6-13(16)19;2*1-4-6(3)5-2;/h2*14H,3-10H2,1-2H3,(H,15,17);2*4-5H2,1-3H3;/q;;;;-4/p+4

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InChIKey

InChI 1.03WBSWUPZUVFVXQZ-UHFFFAOYSA-R

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SYSTEMATIC NAME

ACDLabs 12.01bis[diethyl(methyl)-lambda~5~-phosphanyl]{bis[{[(2-{[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino}-2-oxoethyl)amino]methyl}(diethyl)-lambda~5~-phosphanyl]}rhodium (non-preferred name)
OpenEye OEToolkits 2.0.7bis[[[2-[2-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]ethylamino]-2-oxidanylidene-ethyl]amino]methyl-diethyl-$l^{4}-phosphanyl]-bis[diethyl(methyl)-$l^{4}-phosphanyl]rhodium

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PDB entries

Showing all 2 items

PDB-6do0:
Crystal structure of the multidrug binding transcriptional regulator LmrR in complex with Rhodium Bis-diphosphine Complex

PDB-6vwe:
Crystal structure of the D100R multidrug binding transcriptional regulator LmrR in complex with Rhodium Bis-diphosphine Complex

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