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- ChemComp-IRQ: lambda-{1-([2,2'-bipyridin]-5-ylmethyl)pyrrolidine-2,5-dione}bis[... -

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Basic information

EntryDatabase: PDB chemical components / ID: IRQ
NameName: lambda-{1-([2,2'-bipyridin]-5-ylmethyl)pyrrolidine-2,5-dione}bis[2-(2,4-difluorophenyl)pyridine)]iridium(iii)

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Chemical information

Composition
Formula: C37H25F4IrN5O2 / Number of atoms: 74 / Formula weight: 839.837 / Formal charge: 3
Others

7ylk

Type: non-polymer / PDB classification: HETAIN / Three letter code: IRQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7YLK
History
Create componentAug 27, 2022
Initial releaseMar 15, 2023
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Fc1cc(F)c(c([Ir+3]c2cc(F)cc(F)c2c3ccccn3)c1)c4ccccn4.O=C5CCC(=O)N5Cc6ccc(nc6)c7ccccn7
OpenEye OEToolkits 2.0.7c1c(cc2c(c1F)C3=[N]([Ir+3]245(c6cc(cc(c6C7=CC=CC=[N]47)F)F)[N]8=C(C=CC=C8)C9=[N]5C=C(C=C9)CN1C(=O)CCC1=O)C=CC=C3)F

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SMILES CANONICAL

CACTVS 3.385Fc1cc(F)c(c([Ir+3]c2cc(F)cc(F)c2c3ccccn3)c1)c4ccccn4.O=C5CCC(=O)N5Cc6ccc(nc6)c7ccccn7
OpenEye OEToolkits 2.0.7c1c(cc2c(c1F)C3=[N]([Ir+3]245(c6cc(cc(c6C7=CC=CC=[N]47)F)F)[N]8=C(C=CC=C8)C9=[N]5C=C(C=C9)CN1C(=O)CCC1=O)C=CC=C3)F

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InChI

InChI 1.06InChI=1S/C15H13N3O2.2C11H6F2N.Ir/c19-14-6-7-15(20)18(14)10-11-4-5-13(17-9-11)12-3-1-2-8-16-12;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h1-5,8-9H,6-7,10H2;2*1-4,6-7H;/q;;;+3

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InChIKey

InChI 1.06QUFXSILAYVLQGU-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7ylk:
Myoglobin containing Ir complex

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