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SummaryGeometryRelated PDB entries

SN7

Summary
Name:4-[4-[2-AMINO-4-[4,6-(N-METHYLQUINOLINIUM)AMINO]BENZAMIDO]ANILINO]-N-METHYLPYRIDINIUM MESYLATE
Synonyms:SN7167
Formula:C29 H29 N7 O
Formal charge:2
Formula weight:491.587 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.046-amino-4-{[3-amino-4-({4-[(1-methylpyridinium-4-yl)amino]phenyl}carbamoyl)phenyl]amino}-1-methylquinolinium
OpenEye OEToolkits1.5.02-amino-4-[(6-amino-1-methyl-quinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(Nc2ccc(Nc1cc[n+](cc1)C)cc2)c3ccc(cc3N)Nc5c4c(ccc(c4)N)[n+](cc5)C
SMILES_CANONICALCACTVS3.341C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccc(N)cc45)cc3N)cc2)cc1
SMILESCACTVS3.341C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccc(N)cc45)cc3N)cc2)cc1
SMILES_CANONICALOpenEye OEToolkits1.5.0C[n+]1ccc(cc1)Nc2ccc(cc2)NC(=O)c3ccc(cc3N)Nc4cc[n+](c5c4cc(cc5)N)C
SMILESOpenEye OEToolkits1.5.0C[n+]1ccc(cc1)Nc2ccc(cc2)NC(=O)c3ccc(cc3N)Nc4cc[n+](c5c4cc(cc5)N)C
InChIInChI1.03InChI=1S/C29H27N7O/c1-35-14-11-22(12-15-35)32-20-4-6-21(7-5-20)34-29(37)24-9-8-23(18-26(24)31)33-27-13-16-36(2)28-10-3-19(30)17-25(27)28/h3-18H,30H2,1-2H3,(H3,31,34,37)/p+2
InChIKeyInChI1.03DOZAHXWWOPAJKW-UHFFFAOYSA-P

223532

数据于2024-08-07公开中

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