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SummaryGeometryRelated PDB entries

KWL

Summary
Name:1-[4-(piperazin-1-yl)pyridin-3-yl]-N-[(quinoxalin-6-yl)methyl]methanamine
Formula:C19 H22 N6
Formal charge:0
Formula weight:334.418 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.011-[4-(piperazin-1-yl)pyridin-3-yl]-N-[(quinoxalin-6-yl)methyl]methanamine
OpenEye OEToolkits2.0.7~{N}-[(4-piperazin-1-ylpyridin-3-yl)methyl]-1-quinoxalin-6-yl-methanamine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1nccc(c1CNCc1cc2nccnc2cc1)N1CCNCC1
InChIInChI1.03InChI=1S/C19H22N6/c1-2-17-18(24-6-5-23-17)11-15(1)12-22-14-16-13-21-4-3-19(16)25-9-7-20-8-10-25/h1-6,11,13,20,22H,7-10,12,14H2
InChIKeyInChI1.03XFJFERUVHIMWDN-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385C1CN(CCN1)c2ccncc2CNCc3ccc4nccnc4c3
SMILESCACTVS3.385C1CN(CCN1)c2ccncc2CNCc3ccc4nccnc4c3
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc2c(cc1CNCc3cnccc3N4CCNCC4)nccn2
SMILESOpenEye OEToolkits2.0.7c1cc2c(cc1CNCc3cnccc3N4CCNCC4)nccn2

223532

PDB entries from 2024-08-07

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