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- ChemComp-RKL: Ru(tap)2(dppz) complex -

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Basic information

EntryDatabase: PDB chemical components / ID: RKL
NameName: Ru(tap)2(dppz) complex

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Chemical information

Composition
Formula: C38H22N12Ru / Number of atoms: 73 / Formula weight: 747.732 / Formal charge: 2
Others

3qf8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RKL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3QF8 / Ambiguous flag: Yes
History
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01n1c3c6c5c4c(c3nc2c1cccc2)cccn4[Ru+2]%12%10(n5ccc6)(n7c9c(ncc7)ccc8nccn%10c89)n%13c%14c%11c(nccn%11%12)ccc%14ncc%13
CACTVS 3.370[Ru++]|1|2|3(|n4cccc5c4c6n|1cccc6c7nc8ccccc8nc57)(|n9ccnc%10ccc%11nccn|2c%11c9%10)|n%12ccnc%13ccc%14nccn|3c%14c%12%13
OpenEye OEToolkits 1.7.0c1ccc2c(c1)nc3c(n2)C4=CC=C[N]5=C4C6=[N]([Ru+2]578([N]9=C1C(=NC=C9)C=CC2=NC=C[N]7=C21)[N]1=C2C(=NC=C1)C=CC1=NC=C[N]8=C12)C=CC=C36

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SMILES CANONICAL

CACTVS 3.370[Ru++]|1|2|3(|n4cccc5c4c6n|1cccc6c7nc8ccccc8nc57)(|n9ccnc%10ccc%11nccn|2c%11c9%10)|n%12ccnc%13ccc%14nccn|3c%14c%12%13
OpenEye OEToolkits 1.7.0c1ccc2c(c1)nc3c(n2)C4=CC=C[N]5=C4C6=[N]([Ru+2]578([N]9=C1C(=NC=C9)C=CC2=NC=C[N]7=C21)[N]1=C2C(=NC=C1)C=CC1=NC=C[N]8=C12)C=CC=C36

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InChI

InChI 1.02InChI=1S/C18H10N4.2C10H6N4.Ru/c1-2-8-14-13(7-1)21-17-11-5-3-9-19-15(11)16-12(18(17)22-14)6-4-10-20-16;2*1-2-8-10(14-6-4-12-8)9-7(1)11-3-5-13-9;/h1-10H;2*1-6H;/q;;;+2

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InChIKey

InChI 1.02PIKVAZQLFXBUSD-UHFFFAOYSA-N

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