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SummaryGeometryRelated PDB entries

RH8

Summary
Name:~{N}-[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine
Formula:C21 H21 F N8
Formal charge:0
Formula weight:404.443 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7~{N}-[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C21H21FN8/c1-28-9-11-29(12-10-28)20-5-4-15(13-17(20)22)26-21-23-8-6-18(27-21)16-14-25-30-19(16)3-2-7-24-30/h2-8,13-14H,9-12H2,1H3,(H,23,26,27)
InChIKeyInChI1.03YKOSORGDWOWAJE-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN1CCN(CC1)c2ccc(Nc3nccc(n3)c4cnn5ncccc45)cc2F
SMILESCACTVS3.385CN1CCN(CC1)c2ccc(Nc3nccc(n3)c4cnn5ncccc45)cc2F
SMILES_CANONICALOpenEye OEToolkits2.0.7CN1CCN(CC1)c2ccc(cc2F)Nc3nccc(n3)c4cnn5c4cccn5
SMILESOpenEye OEToolkits2.0.7CN1CCN(CC1)c2ccc(cc2F)Nc3nccc(n3)c4cnn5c4cccn5

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数据于2024-07-17公开中

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