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SummaryGeometryRelated PDB entries

SN6

Summary
Name:1-METHYL-4-[4-[4-(4-(1-METHYLQUINOLINIUM)AMINO)BENZAMIDO]ANILINO]PYRIDINIUM
Synonyms:SN6999
Formula:C29 H27 N5 O
Formal charge:2
Formula weight:461.558 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.041-methyl-4-{[4-({4-[(1-methylpyridinium-4-yl)amino]phenyl}carbamoyl)phenyl]amino}quinolinium
OpenEye OEToolkits1.5.0N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(Nc2ccc(Nc1cc[n+](cc1)C)cc2)c3ccc(cc3)Nc5c4c(cccc4)[n+](cc5)C
SMILES_CANONICALCACTVS3.341C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccccc45)cc3)cc2)cc1
SMILESCACTVS3.341C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccccc45)cc3)cc2)cc1
SMILES_CANONICALOpenEye OEToolkits1.5.0C[n+]1ccc(cc1)Nc2ccc(cc2)NC(=O)c3ccc(cc3)Nc4cc[n+](c5c4cccc5)C
SMILESOpenEye OEToolkits1.5.0C[n+]1ccc(cc1)Nc2ccc(cc2)NC(=O)c3ccc(cc3)Nc4cc[n+](c5c4cccc5)C
InChIInChI1.03InChI=1S/C29H25N5O/c1-33-18-15-25(16-19-33)30-22-11-13-24(14-12-22)32-29(35)21-7-9-23(10-8-21)31-27-17-20-34(2)28-6-4-3-5-26(27)28/h3-20H,1-2H3,(H,32,35)/p+2
InChIKeyInChI1.03PMCURUPNDHFYCG-UHFFFAOYSA-P

224931

PDB entries from 2024-09-11

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