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O39 : Summary
Code ![](/pdbe/static/images/help.png)
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O39
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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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(N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-{[(pyridin-3-yl)methyl]sulfanyl}propanamide)bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C50 H40 Ir N6 O S
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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965.174 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(NCc1ccc2c3ccccn3[Ir]34(c5ccccc5c5ccc6ccccc6n53)(c3ccccc3c3ccc5ccccc5n34)n2c1)CCSCc1cccnc1 |
SMILES
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CACTVS |
3.385 |
O=C(CCSCc1cccnc1)NCc2ccc(nc2)c3ccccn3.[Ir](c4ccccc4c5ccc6ccccc6n5)c7ccccc7c8ccc9ccccc9n8 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc2c(c1)C=CC3=[N]2[Ir]45(c6c3cccc6)(c7ccccc7C8=[N]4c9ccccc9C=C8)[N]1=C(C=CC=C1)C1=[N]5C=C(C=C1)CNC(=O)CCSCc1cccnc1 |
Canonical SMILES
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CACTVS |
3.385 |
O=C(CCSCc1cccnc1)NCc2ccc(nc2)c3ccccn3.[Ir](c4ccccc4c5ccc6ccccc6n5)c7ccccc7c8ccc9ccccc9n8 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc2c(c1)C=CC3=[N]2[Ir]45(c6c3cccc6)(c7ccccc7C8=[N]4c9ccccc9C=C8)[N]1=C(C=CC=C1)C1=[N]5C=C(C=C1)CNC(=O)CCSCc1cccnc1 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C20H20N4OS.2C15H10N.Ir/c25-20(8-11-26-15-17-4-3-9-21-12-17)24-14-16-6-7-19(23-13-16)18-5-1-2-10-22-18;2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;/h1-7,9-10,12-13H,8,11,14-15H2,(H,24,25);2*1-6,8-11H; |
IUPAC InChI key ![](/pdbe/static/images/help.png) | PZEUMNNZEIBAQI-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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99 (59 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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2022-04-20
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Last modified at ![](/pdbe/static/images/help.png)
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2022-08-26
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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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