KHN Ligand Summary Page - RCSB PDB

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247,086Structures from the PDB archive 1,068,577Computed Structure Models (CSM)

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Data API KHN

Ruthenium (bis-(phenanthroline)) (10-nitro-dipyridophenazine)

Created:	2019-05-22
Last modified:	2020-07-08

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1 entries where KHN is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	80
Chiral Atom Count	0
Bond Count	93
Aromatic Bond Count	58

Toggle HydrogenToggle Labels

Chemical Component Summary
Name	Ruthenium (bis-(phenanthroline)) (10-nitro-dipyridophenazine)
Formula	C42 H26 N9 O2 Ru
Molecular Weight	789.785
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	[Ru].[OH-][N+](=O)c1cccc2nc3c4cccnc4c5ncccc5c3nc12.c6cnc7c(c6)ccc8cccnc78.c9cnc%10c(c9)ccc%11cccnc%10%11
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(c(c1)[N+](=O)[OH-])nc3c4c5c6c(c3n2)C=CC=[N]6[Ru]78([N]5=CC=C4)([N]9=C1C(=CC=C9)C=CC2=CC=C[N]7=C21)[N]1=C2C(=CC=C1)C=CC1=CC=C[N]8=C12
Canonical SMILES	CACTVS	3.385	[Ru].[OH-][N+](=O)c1cccc2nc3c4cccnc4c5ncccc5c3nc12.c6cnc7c(c6)ccc8cccnc78.c9cnc%10c(c9)ccc%11cccnc%10%11
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(c(c1)[N+](=O)[OH-])nc3c4c5c6c(c3n2)C=CC=[N]6[Ru]78([N]5=CC=C4)([N]9=C1C(=CC=C9)C=CC2=CC=C[N]7=C21)[N]1=C2C(=CC=C1)C=CC1=CC=C[N]8=C12
InChI	InChI	1.03	InChI=1S/C18H10N5O2.2C12H8N2.Ru/c24-23(25)13-7-1-6-12-18(13)22-17-11-5-3-9-20-15(11)14-10(16(17)21-12)4-2-8-19-14;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h1-9,24H;2*1-8H;
InChIKey	InChI	1.03	RRLMHIVRUDSXHL-UHFFFAOYSA-N

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