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SummaryGeometryRelated PDB entries

97F

Summary
Name:(2~{R})-2-[[3-methyl-6-(2-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]amino]propanamide
Formula:C21 H20 N6 O2
Formal charge:0
Formula weight:388.423 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7(2~{R})-2-[[3-methyl-6-(2-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]amino]propanamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C21H20N6O2/c1-13(20(22)28)23-18-12-17(26-27-14(2)24-25-21(18)27)16-10-6-7-11-19(16)29-15-8-4-3-5-9-15/h3-13,23H,1-2H3,(H2,22,28)/t13-/m1/s1
InChIKeyInChI1.03KJEVFPWGGUKRKQ-CYBMUJFWSA-N
SMILES_CANONICALCACTVS3.385C[C@@H](Nc1cc(nn2c(C)nnc12)c3ccccc3Oc4ccccc4)C(N)=O
SMILESCACTVS3.385C[CH](Nc1cc(nn2c(C)nnc12)c3ccccc3Oc4ccccc4)C(N)=O
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1nnc2n1nc(cc2N[C@H](C)C(=O)N)c3ccccc3Oc4ccccc4
SMILESOpenEye OEToolkits2.0.7Cc1nnc2n1nc(cc2NC(C)C(=O)N)c3ccccc3Oc4ccccc4

222415

數據於2024-07-10公開中

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