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SummaryGeometryRelated PDB entries

IF2

Summary
Name:2-methyl-3-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}quinoxaline
Formula:C18 H22 N6
Formal charge:0
Formula weight:322.407 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-methyl-3-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}quinoxaline
OpenEye OEToolkits2.0.72-methyl-3-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]quinoxaline

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Cn1nc(nc1CCc1nc2ccccc2nc1C)N1CCCC1
InChIInChI1.03InChI=1S/C18H22N6/c1-13-14(20-16-8-4-3-7-15(16)19-13)9-10-17-21-18(22-23(17)2)24-11-5-6-12-24/h3-4,7-8H,5-6,9-12H2,1-2H3
InChIKeyInChI1.03ZUAIWYADJGPJRY-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cn1nc(nc1CCc2nc3ccccc3nc2C)N4CCCC4
SMILESCACTVS3.385Cn1nc(nc1CCc2nc3ccccc3nc2C)N4CCCC4
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1c(nc2ccccc2n1)CCc3nc(nn3C)N4CCCC4
SMILESOpenEye OEToolkits2.0.7Cc1c(nc2ccccc2n1)CCc3nc(nn3C)N4CCCC4

223532

건을2024-08-07부터공개중

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