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SummaryGeometryRelated PDB entries

JKD

Summary
Name:(4R)-7-methyl-2,5-bis{2-[1-methyl-5-(pyrrolidin-1-yl)-1H-1,2,4-triazol-3-yl]ethyl}[1,2,4]triazolo[1,5-c]pyrimidine
Formula:C24 H34 N12
Formal charge:0
Formula weight:490.607 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(4R)-7-methyl-2,5-bis{2-[1-methyl-5-(pyrrolidin-1-yl)-1H-1,2,4-triazol-3-yl]ethyl}[1,2,4]triazolo[1,5-c]pyrimidine
OpenEye OEToolkits2.0.77-methyl-2,5-bis[2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Cn1nc(CCc2nc3cc(C)nc(CCc4nc(N5CCCC5)n(C)n4)n3n2)nc1N1CCCC1
InChIInChI1.03InChI=1S/C24H34N12/c1-17-16-22-26-18(8-9-19-27-23(32(2)29-19)34-12-4-5-13-34)31-36(22)21(25-17)11-10-20-28-24(33(3)30-20)35-14-6-7-15-35/h16H,4-15H2,1-3H3
InChIKeyInChI1.03FIEXXJRFFPIQCD-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cn1nc(CCc2nn3c(CCc4nn(C)c(n4)N5CCCC5)nc(C)cc3n2)nc1N6CCCC6
SMILESCACTVS3.385Cn1nc(CCc2nn3c(CCc4nn(C)c(n4)N5CCCC5)nc(C)cc3n2)nc1N6CCCC6
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1cc2nc(nn2c(n1)CCc3nc(n(n3)C)N4CCCC4)CCc5nc(n(n5)C)N6CCCC6
SMILESOpenEye OEToolkits2.0.7Cc1cc2nc(nn2c(n1)CCc3nc(n(n3)C)N4CCCC4)CCc5nc(n(n5)C)N6CCCC6

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건을2024-07-10부터공개중

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