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Summary Geometry Related PDB entries

O3L

Summary

Name:	(N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-{[(pyridin-3-yl)methyl]sulfanyl}propanamide)bis[2-(pyridin-2-yl-kappaN)phenyl-kappaC~1~]iridium
Formula:	C42 H36 Ir N6 O S
Formal charge:	0
Formula weight:	865.057 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-{[(pyridin-3-yl)methyl]sulfanyl}propanamide)bis[2-(pyridin-2-yl-kappaN)phenyl-kappaC~1~]iridium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCc1ccc2c3ccccn3[Ir]34(c5ccccc5c5ccccn53)(c3ccccc3c3ccccn34)n2c1)CCSCc1cccnc1
InChI	InChI	1.06	InChI=1S/C20H20N4OS.2C11H8N.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;21-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-7,9-10,12-13H,8,11,14-15H2,(H,24,25);21-6,8-9H;
InChIKey	InChI	1.06	QMZANNRXXNOPDT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(CCSCc1cccnc1)NCc2ccc(nc2)c3ccccn3.[Ir](c4ccccc4c5ccccn5)c6ccccc6c7ccccn7
SMILES	CACTVS	3.385	O=C(CCSCc1cccnc1)NCc2ccc(nc2)c3ccccn3.[Ir](c4ccccc4c5ccccn5)c6ccccc6c7ccccn7
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C3=[N]([Ir]245(c6ccccc6C7=[N]4C=CC=C7)[N]8=CC=CC=C8C9=CC=C(C=[N]59)CNC(=O)CCSCc1cccnc1)C=CC=C3
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C3=[N]([Ir]245(c6ccccc6C7=[N]4C=CC=C7)[N]8=CC=CC=C8C9=CC=C(C=[N]59)CNC(=O)CCSCc1cccnc1)C=CC=C3

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