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Summary Geometry Related PDB entries

KHK

Summary

Name:	Ruthenium (bis-(phenanthroline)) (11-nitro-dipyridophenazine)
Formula:	C42 H25 N9 O2 Ru
Formal charge:	0
Formula weight:	788.777 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(OC-6-33'-A)-(11-nitrodipyrido[3,2-a:2',3'-c]phenazine-kappa~2~N~4~,N~5~)bis(1,10-phenanthroline-kappa~2~N~1~,N~10~)ruthenium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	[O-][N+](=O)c1ccc2nc3c4cccn5c4c4c(cccn4[Ru]545(n6cccc7ccc8cccn4c8c67)n4cccc6ccc7cccn5c7c64)c3nc2c1
InChI	InChI	1.06	InChI=1S/C18H9N5O2.2C12H8N2.Ru/c24-23(25)10-5-6-13-14(9-10)22-18-12-4-2-8-20-16(12)15-11(17(18)21-13)3-1-7-19-15;21-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h1-9H;21-8H;
InChIKey	InChI	1.06	RISFCRNHHKRLCH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	[Ru].[O-][N+](=O)c1ccc2nc3c4cccnc4c5ncccc5c3nc2c1.c6cnc7c(c6)ccc8cccnc78.c9cnc%10c(c9)ccc%11cccnc%10%11
SMILES	CACTVS	3.385	[Ru].[O-][N+](=O)c1ccc2nc3c4cccnc4c5ncccc5c3nc2c1.c6cnc7c(c6)ccc8cccnc78.c9cnc%10c(c9)ccc%11cccnc%10%11
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc2c(cc1[N+](=O)[O-])nc3c(n2)C4=CC=C[N]5=C4C6=[N]([Ru]578([N]9=CC=Cc1c9c2c(cc1)C=CC=[N]72)[N]1=CC=Cc2c1c1c(cc2)C=CC=[N]81)C=CC=C36
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc2c(cc1[N+](=O)[O-])nc3c(n2)C4=CC=C[N]5=C4C6=[N]([Ru]578([N]9=CC=Cc1c9c2c(cc1)C=CC=[N]72)[N]1=CC=Cc2c1c1c(cc2)C=CC=[N]81)C=CC=C36

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