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RKP : Summary
Code
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RKP
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One-letter code
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X
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Molecule name
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Lambda-Ru(phen)2(dppz) complex
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Systematic names
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Formula
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C42 H26 N8 Ru
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Formal charge
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0
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Molecular weight
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743.779 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
n1c3c6c5c4c(c3nc2c1cccc2)cccn4[Ru]%10%14(n5ccc6)(n8c7c9c(ccc7ccc8)cccn9%10)n%12cccc%11ccc%13c(c%11%12)n%14ccc%13 |
SMILES
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CACTVS |
3.370 |
[Ru]|1|2|3(|n4cccc5ccc6cccn|1c6c45)(|n7cccc8ccc9cccn|2c9c78)|n%10cccc%11c%10c%12n|3cccc%12c%13nc%14ccccc%14nc%11%13 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1ccc2c(c1)nc3c4c5c6c(c3n2)C=CC=[N]6[Ru]78([N]5=CC=C4)([N]9=CC=Cc1c9c2c(cc1)C=CC=[N]72)[N]1=CC=Cc2c1c1c(cc2)C=CC=[N]81 |
Canonical SMILES
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CACTVS |
3.370 |
[Ru]|1|2|3(|n4cccc5ccc6cccn|1c6c45)(|n7cccc8ccc9cccn|2c9c78)|n%10cccc%11c%10c%12n|3cccc%12c%13nc%14ccccc%14nc%11%13 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1ccc2c(c1)nc3c4c5c6c(c3n2)C=CC=[N]6[Ru]78([N]5=CC=C4)([N]9=CC=Cc1c9c2c(cc1)C=CC=[N]72)[N]1=CC=Cc2c1c1c(cc2)C=CC=[N]81 |
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IUPAC InChI | InChI=1S/C18H10N4.2C12H8N2.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*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h1-10H;2*1-8H; |
IUPAC InChI key | OYSRBLHMGIHFCB-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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77 (51 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2011-10-18
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Last modified at
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2013-04-17
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Status
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Released
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Obsoleted
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Not Assigned
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RKP : Atoms of Molecule
Total Number of Atoms: 77
RKP : Chemical Bonds
Total Number of Bonds: 90
RKP : Used in PDB Entries
Total Number of PDB Entries: 5
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