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- ChemComp-R1C: bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)[chrysene-5,6-diiminato(2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: R1C
NameName: bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)[chrysene-5,6-diiminato(2-)-kappa~2~N,N']rhodium(4+)
Synonyms: DELTA-Rhodium(III)- bis-(2,2'-bipyridyl)-5,6-chrysenequinone diimine

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Chemical information

Composition
Formula: C38H26N6Rh / Number of atoms: 71 / Formula weight: 669.559 / Formal charge: 4
Others

2o1i

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: R1C / Model coordinates PDB-ID: 2O1I
History
Create componentJul 10, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify nameJun 7, 2011
Modify descriptorJun 7, 2011
Modify identifierJun 7, 2011
Modify synonymsMar 13, 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 12.01N1=C8C(=N[Rh]173([n+]4c(c2cccc[n+]23)cccc4)[n+]5ccccc5c6cccc[n+]67)c%10c%11c(ccc%10c9ccccc89)cccc%11
CACTVS 3.370c1ccc2c(c1)ccc3c4ccccc4C5=N[Rh]67(N=C5c23)([n+]8ccccc8c9cccc[n+]69)[n+]%10ccccc%10c%11cccc[n+]7%11
OpenEye OEToolkits 1.7.2c1ccc2c(c1)ccc-3c2C4=N[Rh]56(N=C4c7c3cccc7)([n+]8ccccc8-c9[n+]5cccc9)[n+]1ccccc1-c1[n+]6cccc1

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SMILES CANONICAL

CACTVS 3.370c1ccc2c(c1)ccc3c4ccccc4C5=N[Rh]67(N=C5c23)([n+]8ccccc8c9cccc[n+]69)[n+]%10ccccc%10c%11cccc[n+]7%11
OpenEye OEToolkits 1.7.2c1ccc2c(c1)ccc-3c2C4=N[Rh]56(N=C4c7c3cccc7)([n+]8ccccc8-c9[n+]5cccc9)[n+]1ccccc1-c1[n+]6cccc1

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InChI

InChI 1.03InChI=1S/C18H10N2.2C10H8N2.Rh/c19-17-15-8-4-3-7-13(15)14-10-9-11-5-1-2-6-12(11)16(14)18(17)20;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h1-10H;2*1-8H;/q-2;;;+6

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InChIKey

InChI 1.03UKDZOHAQCIISRY-UHFFFAOYSA-N

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PDB entries

Showing all 3 items

PDB-2o1i:
RH(BPY)2CHRYSI complexed to mismatched DNA

PDB-3gsj:
A Bulky Rhodium Complex Bound to an Adenosine-Adenosine DNA Mismatch

PDB-3gsk:
A Bulky Rhodium Complex Bound to an Adenosine-Adenosine DNA Mismatch

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