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SummaryGeometryRelated PDB entries

PQ3

Summary
Name:N2,N9-bis(1-methylquinolin-3-yl)-1,10-phenanthroline-2,9-dicarboxamide
Synonyms:Phen-DC3
Formula:C34 H26 N6 O2
Formal charge:2
Formula weight:550.609 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.013,3'-[1,10-phenanthroline-2,9-diylbis(carbonylazanediyl)]bis(1-methylquinolin-1-ium)
OpenEye OEToolkits2.0.7~{N}2,~{N}9-bis(1-methylquinolin-1-ium-3-yl)-1,10-phenanthroline-2,9-dicarboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C[n+]1cc(cc2ccccc21)NC(=O)c1nc2c(cc1)ccc1ccc(nc12)C(=O)Nc1cc2ccccc2[n+](C)c1
InChIInChI1.06InChI=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
InChIKeyInChI1.06CTOLNXAGCUTHBW-UHFFFAOYSA-P
SMILES_CANONICALCACTVS3.385C[n+]1cc(NC(=O)c2ccc3ccc4ccc(nc4c3n2)C(=O)Nc5cc6ccccc6[n+](C)c5)cc7ccccc17
SMILESCACTVS3.385C[n+]1cc(NC(=O)c2ccc3ccc4ccc(nc4c3n2)C(=O)Nc5cc6ccccc6[n+](C)c5)cc7ccccc17
SMILES_CANONICALOpenEye OEToolkits2.0.7C[n+]1cc(cc2c1cccc2)NC(=O)c3ccc4ccc5ccc(nc5c4n3)C(=O)Nc6cc7ccccc7[n+](c6)C
SMILESOpenEye OEToolkits2.0.7C[n+]1cc(cc2c1cccc2)NC(=O)c3ccc4ccc5ccc(nc5c4n3)C(=O)Nc6cc7ccccc7[n+](c6)C

223790

PDB entries from 2024-08-14

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