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SummaryGeometryRelated PDB entries

0HM

Summary
Name:2-{[4-(aminomethyl)phenyl]carbamoyl}-1-[(1-benzyl-1H-imidazol-2-yl)methyl]-3-hydroxypyridinium
Formula:C24 H24 N5 O2
Formal charge:1
Formula weight:414.48 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-{[4-(aminomethyl)phenyl]carbamoyl}-1-[(1-benzyl-1H-imidazol-2-yl)methyl]-3-hydroxypyridinium
OpenEye OEToolkits1.7.6N-[4-(aminomethyl)phenyl]-3-oxidanyl-1-[[1-(phenylmethyl)imidazol-2-yl]methyl]pyridin-1-ium-2-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(Nc1ccc(cc1)CN)c2c(O)ccc[n+]2Cc3nccn3Cc4ccccc4
InChIInChI1.03InChI=1S/C24H23N5O2/c25-15-18-8-10-20(11-9-18)27-24(31)23-21(30)7-4-13-29(23)17-22-26-12-14-28(22)16-19-5-2-1-3-6-19/h1-14H,15-17,25H2,(H-,27,30,31)/p+1
InChIKeyInChI1.03DMRCMJXUFJLJKH-UHFFFAOYSA-O
SMILES_CANONICALCACTVS3.370NCc1ccc(NC(=O)c2c(O)ccc[n+]2Cc3nccn3Cc4ccccc4)cc1
SMILESCACTVS3.370NCc1ccc(NC(=O)c2c(O)ccc[n+]2Cc3nccn3Cc4ccccc4)cc1
SMILES_CANONICALOpenEye OEToolkits1.7.6c1ccc(cc1)Cn2ccnc2C[n+]3cccc(c3C(=O)Nc4ccc(cc4)CN)O
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)Cn2ccnc2C[n+]3cccc(c3C(=O)Nc4ccc(cc4)CN)O

218853

PDB entries from 2024-04-24

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