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IRQ : Summary
Code ![](/pdbe/static/images/help.png)
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IRQ
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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lambda-{1-([2,2'-bipyridin]-5-ylmethyl)pyrrolidine-2,5-dione}bis[2-(2,4-difluorophenyl)pyridine)]iridium(III)
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Systematic names ![](/pdbe/static/images/help.png)
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Not Assigned
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Formula ![](/pdbe/static/images/help.png)
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C37 H25 F4 Ir N5 O2
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Formal charge ![](/pdbe/static/images/help.png)
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3
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Molecular weight ![](/pdbe/static/images/help.png)
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839.837 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
Fc1cc(F)c(c([Ir+3]c2cc(F)cc(F)c2c3ccccn3)c1)c4ccccn4.O=C5CCC(=O)N5Cc6ccc(nc6)c7ccccn7 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1c(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 |
Canonical SMILES
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CACTVS |
3.385 |
Fc1cc(F)c(c([Ir+3]c2cc(F)cc(F)c2c3ccccn3)c1)c4ccccn4.O=C5CCC(=O)N5Cc6ccc(nc6)c7ccccn7 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1c(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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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=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 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | QUFXSILAYVLQGU-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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74 (49 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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non-polymer
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2022-08-27
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Last modified at ![](/pdbe/static/images/help.png)
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2023-03-10
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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