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Summary Geometry PCM/PTM Related PDB entries

A1J46

Summary

Name:	3,7-dimethyl-9,11-bis(2-methylphenyl)-2,4,6,8-tetraoxa-9,11-diaza-1$l^{4},5$l^{4}-diruthenatricyclo[3.3.3.0^{1,5}]undecane
Formula:	C19 H21 N2 O4 Ru2
Formal charge:	null
Formula weight:	543.521 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	3,7-dimethyl-9,11-bis(2-methylphenyl)-2,4,6,8-tetraoxa-9,11-diaza-1$l^{4},5$l^{4}-diruthenatricyclo[3.3.3.0^{1,5}]undecane
ACDLabs	14.52	(mu-acetato-kappaO:kappaO')(mu-acetato-kappaO':kappaO)-{mu-[2-methyl-N-({[(1P)-2-methylphenyl]imino-kappaN}methyl)benzen-1-aminido-kappaN]}diruthenium(2+)(Ru-Ru)

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1ccccc1N1=CN(c2ccccc2C)[Ru+2]23[O-]C(C)=O[Ru+2]13[O-]C(C)=O2
InChI	InChI	1.06	InChI=1S/C15H15N2.2C2H4O2.2Ru/c1-12-7-3-5-9-14(12)16-11-17-15-10-6-4-8-13(15)2;21-2(3)4;;/h3-11H,1-2H3;21H3,(H,3,4);;/q-1;;;+2;+3/p-2
InChIKey	InChI	1.06	QIHNMEWOGLLIPX-UHFFFAOYSA-L
SMILES_CANONICAL	CACTVS	3.385	[Ru++].CC(=O)[O-].CC(=O)[O-].Cc1ccccc1N=CN([Ru++])c2ccccc2C
SMILES	CACTVS	3.385	[Ru++].CC(=O)[O-].CC(=O)[O-].Cc1ccccc1N=CN([Ru++])c2ccccc2C
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1ccccc1[N]2=CN([Ru+2]34[Ru+2]2([O-]C(=O3)C)O=C([O-]4)C)c5ccccc5C
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1ccccc1[N]2=CN([Ru+2]34[Ru+2]2([O-]C(=O3)C)O=C([O-]4)C)c5ccccc5C

259693

PDB entries from 2026-09-16

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