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- ChemComp-RHL: [N,N-di(pyridin-2-yl-kappaN)dodecanamide]rhodium -

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Basic information

EntryDatabase: PDB chemical components / ID: RHL
NameName: [N,N-di(pyridin-2-yl-kappaN)dodecanamide]rhodium

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Chemical information

Composition
Formula: C22H31N3ORh / Number of atoms: 58 / Formula weight: 456.407 / Formal charge: 0
Others

4kii

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RHL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4KII
History
Create componentMay 27, 2013
Initial releaseSep 4, 2013
External linksUniChem / ChemSpider / PubChem / 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 12.01O=C(N1c3n([Rh]n2c1cccc2)cccc3)CCCCCCCCCCC
CACTVS 3.370[Rh]|1|n2ccccc2N(C(=O)CCCCCCCCCCC)c3ccccn|13
OpenEye OEToolkits 1.7.6CCCCCCCCCCCC(=O)N1C2=[N](C=CC=C2)[Rh][N]3=CC=CC=C31

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SMILES CANONICAL

CACTVS 3.370[Rh]|1|n2ccccc2N(C(=O)CCCCCCCCCCC)c3ccccn|13
OpenEye OEToolkits 1.7.6CCCCCCCCCCCC(=O)N1C2=[N](C=CC=C2)[Rh][N]3=CC=CC=C31

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InChI

InChI 1.03InChI=1S/C22H31N3O.Rh/c1-2-3-4-5-6-7-8-9-10-17-22(26)25(20-15-11-13-18-23-20)21-16-12-14-19-24-21;/h11-16,18-19H,2-10,17H2,1H3;

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InChIKey

InChI 1.03ZXPSHQNTCOAEBQ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-4kii:
Beta-lactoglobulin in complex with Cp*Rh(III)Cl N,N-di(pyridin-2-yl)dodecanamide

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