PQ3

N2,N9-bis(1-methylquinolin-3-yl)-1,10-phenanthroline-2,9-dicarboxamide

Created:	2013-11-13
Last modified:	2024-05-08

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5 entries where PQ3 is found as a standalone ligand

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Chemical Details
Formal Charge	2
Atom Count	68
Chiral Atom Count	0
Bond Count	74
Aromatic Bond Count	38

2D diagram of PQ3

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Chemical Component Summary
Name	N2,N9-bis(1-methylquinolin-3-yl)-1,10-phenanthroline-2,9-dicarboxamide
Synonyms	Phen-DC3
Systematic Name (OpenEye OEToolkits)	~{N}2,~{N}9-bis(1-methylquinolin-1-ium-3-yl)-1,10-phenanthroline-2,9-dicarboxamide
Formula	C₃₄ H₂₆ N₆ O₂
Molecular Weight	550.609
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C[n+]1cc(cc2ccccc21)NC(=O)c1nc2c(cc1)ccc1ccc(nc12)C(=O)Nc1cc2ccccc2[n+](C)c1
SMILES	CACTVS	3.385	C[n+]1cc(NC(=O)c2ccc3ccc4ccc(nc4c3n2)C(=O)Nc5cc6ccccc6[n+](C)c5)cc7ccccc17
SMILES	OpenEye OEToolkits	2.0.7	C[n+]1cc(cc2c1cccc2)NC(=O)c3ccc4ccc5ccc(nc5c4n3)C(=O)Nc6cc7ccccc7[n+](c6)C
Canonical SMILES	CACTVS	3.385	C[n+]1cc(NC(=O)c2ccc3ccc4ccc(nc4c3n2)C(=O)Nc5cc6ccccc6[n+](C)c5)cc7ccccc17
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[n+]1cc(cc2c1cccc2)NC(=O)c3ccc4ccc5ccc(nc5c4n3)C(=O)Nc6cc7ccccc7[n+](c6)C
InChI	InChI	1.06	InChI=1S/C34H24N6O2/c1-39-19-25(17-23-7-3-5-9-29(23)39)35-33(41)27-15-13-21-11-12-22-14-16-28(38-32(22)31(21)37-27)34(42)36-26-18-24-8-4-6-10-30(24)40(2)20-26/h3-20H,1-2H3/p+2
InChIKey	InChI	1.06	CTOLNXAGCUTHBW-UHFFFAOYSA-P

Related Resource References

Resource Name	Reference
Pharos	CHEMBL259739
PubChem	44449504
ChEMBL	CHEMBL259739

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.