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SummaryGeometryRelated PDB entries

5OE

Summary
Name:~{N}-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine
Formula:C22 H20 N8 O
Formal charge:0
Formula weight:412.447 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.4~{N}-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C22H20N8O/c1-29-12-16(10-25-29)14-4-5-18(19(8-14)31-3)27-22-24-9-15-6-7-23-20(21(15)28-22)17-11-26-30(2)13-17/h4-13H,1-3H3,(H,24,27,28)
InChIKeyInChI1.03WURIOZMXFUGBMX-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1cc(ccc1Nc2ncc3ccnc(c4cnn(C)c4)c3n2)c5cnn(C)c5
SMILESCACTVS3.385COc1cc(ccc1Nc2ncc3ccnc(c4cnn(C)c4)c3n2)c5cnn(C)c5
SMILES_CANONICALOpenEye OEToolkits2.0.4Cn1cc(cn1)c2ccc(c(c2)OC)Nc3ncc4ccnc(c4n3)c5cnn(c5)C
SMILESOpenEye OEToolkits2.0.4Cn1cc(cn1)c2ccc(c(c2)OC)Nc3ncc4ccnc(c4n3)c5cnn(c5)C

223532

건을2024-08-07부터공개중

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