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- ChemComp-YJT: 6,8-bis(4-fluorophenyl)-1,5-bis(oxidanyl)-2,4-dioxa-6,8-diaza-1$l... -

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Basic information

EntryDatabase: PDB chemical components / ID: YJT
NameName: 6,8-bis(4-fluorophenyl)-1,5-bis(oxidanyl)-2,4-dioxa-6,8-diaza-1$l^{4},5$l^{4}-diruthenabicyclo[3.3.0]octan-3-one

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Chemical information

Composition
Formula: C14H12F2N2O5Ru2 / Number of atoms: 37 / Formula weight: 528.392 / Formal charge: 0
Others

8pft

Type: non-polymer / PDB classification: HETAIN / Three letter code: YJT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8PFT
History
Create componentJun 19, 2023
Initial releaseJul 19, 2023
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

CACTVS 3.385O[Ru]12OC(=O)O[Ru]1(O)N(CN2c3ccc(F)cc3)c4ccc(F)cc4
OpenEye OEToolkits 2.0.7c1cc(ccc1N2CN([Ru]3([Ru]2(OC(=O)O3)O)O)c4ccc(cc4)F)F

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SMILES CANONICAL

CACTVS 3.385O[Ru@]12OC(=O)O[Ru@@]1(O)N(CN2c3ccc(F)cc3)c4ccc(F)cc4
OpenEye OEToolkits 2.0.7c1cc(ccc1N2CN([Ru]3([Ru]2(OC(=O)O3)O)O)c4ccc(cc4)F)F

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InChI

InChI 1.06InChI=1S/C13H10F2N2.CH2O3.2H2O.2Ru/c14-10-1-5-12(6-2-10)16-9-17-13-7-3-11(15)4-8-13;2-1(3)4;;;;/h1-8H,9H2;(H2,2,3,4);2*1H2;;/q-2;;;;2*+3/p-4

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InChIKey

InChI 1.06MTQUSIMNYQTHAA-UHFFFAOYSA-J

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PDB entries

Showing all 3 items

PDB-8pft:
X-ray structure of the adduct formed upon reaction of Lysozyme with K2[Ru2(D-p-FPhF)(CO3)3] in condition A

PDB-8pfu:
X-ray structure of the adduct formed upon reaction of Lysozyme with K3[Ru2(CO3)4] in condition A

PDB-8pfx:
X-ray structure of the adduct formed upon reaction of Lysozyme with K2[Ru2(D-p-FPhF)(CO3)3] in condition B

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