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- ChemComp-U0J: {(2R)-1-[(anthracen-9-yl)methyl]-3-methyl-2,3-dihydro-1H-imidazol... -

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Basic information

EntryDatabase: PDB chemical components / ID: U0J
NameName: {(2R)-1-[(anthracen-9-yl)methyl]-3-methyl-2,3-dihydro-1H-imidazol-2-yl}(dichloro)ruthenium

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Chemical information

Composition
Formula: C19H16Cl2N2Ru / Number of atoms: 40 / Formula weight: 444.32 / Formal charge: 0
Others

6wgo

Type: non-polymer / PDB classification: HETAIN / Three letter code: U0J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6WGO
History
Create componentApr 8, 2020
Initial releaseOct 6, 2021
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 12.01C4=CN(Cc2c1ccccc1cc3ccccc23)C(N4C)[Ru](Cl)Cl
CACTVS 3.385CN1CN(Cc2c3ccccc3cc4ccccc24)C=C1.Cl[Ru]Cl
OpenEye OEToolkits 2.0.7CN1C=CN([C]1[Ru](Cl)Cl)Cc2c3ccccc3cc4c2cccc4

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SMILES CANONICAL

CACTVS 3.385CN1CN(Cc2c3ccccc3cc4ccccc24)C=C1.Cl[Ru]Cl
OpenEye OEToolkits 2.0.7CN1C=CN([C]1[Ru](Cl)Cl)Cc2c3ccccc3cc4c2cccc4

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InChI

InChI 1.03InChI=1S/C19H17N2.2ClH.Ru/c1-20-10-11-21(14-20)13-19-17-8-4-2-6-15(17)12-16-7-3-5-9-18(16)19;;;/h2-12,14H,13H2,1H3;2*1H;/q;;;+2/p-2

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InChIKey

InChI 1.03KISMSSNGIFBOOC-UHFFFAOYSA-L

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SYSTEMATIC NAME

ACDLabs 12.01{(2R)-1-[(anthracen-9-yl)methyl]-3-methyl-2,3-dihydro-1H-imidazol-2-yl}(dichloro)ruthenium
OpenEye OEToolkits 2.0.7[1-(anthracen-9-ylmethyl)-3-methyl-imidazol-2-yl]-bis(chloranyl)ruthenium

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PDB entries

Showing all 1 items

PDB-6wgo:
The interaction of dichlorido(3-(anthracen-9-ylmethyl)-1-methylimidazol-2-ylidene)(eta6-p-cymene)ruthenium(II) with HEWL after 1 week

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