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SummaryGeometryRelated PDB entries

OWJ

Summary
Name:(2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(3,5-dimethylphenyl)phthalazin-2(1H)-yl]prop-2-en-1-one
Formula:C32 H32 N6 O3
Formal charge:0
Formula weight:548.635 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(3,5-dimethylphenyl)phthalazin-2(1H)-yl]prop-2-en-1-one
OpenEye OEToolkits2.0.7(~{E})-3-[5-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-2,3-dimethoxy-phenyl]-1-[(1~{S})-1-(3,5-dimethylphenyl)-1~{H}-phthalazin-2-yl]prop-2-en-1-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01COc4cc(cc([C@H]=[C@H]C(N1C(c2c(C=N1)cccc2)c3cc(cc(c3)C)C)=O)c4OC)Cc5cnc(N)nc5N
InChIInChI1.03InChI=1S/C32H32N6O3/c1-19-11-20(2)13-24(12-19)29-26-8-6-5-7-23(26)18-36-38(29)28(39)10-9-22-14-21(16-27(40-3)30(22)41-4)15-25-17-35-32(34)37-31(25)33/h5-14,16-18,29H,15H2,1-4H3,(H4,33,34,35,37)/b10-9+/t29-/m0/s1
InChIKeyInChI1.03YJNMFIWPSJEFDR-MOGHOSLNSA-N
SMILES_CANONICALCACTVS3.385COc1cc(Cc2cnc(N)nc2N)cc(\C=C\C(=O)N3N=Cc4ccccc4[C@@H]3c5cc(C)cc(C)c5)c1OC
SMILESCACTVS3.385COc1cc(Cc2cnc(N)nc2N)cc(C=CC(=O)N3N=Cc4ccccc4[CH]3c5cc(C)cc(C)c5)c1OC
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1cc(cc(c1)[C@H]2c3ccccc3C=NN2C(=O)/C=C/c4cc(cc(c4OC)OC)Cc5cnc(nc5N)N)C
SMILESOpenEye OEToolkits2.0.7Cc1cc(cc(c1)C2c3ccccc3C=NN2C(=O)C=Cc4cc(cc(c4OC)OC)Cc5cnc(nc5N)N)C

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數據於2024-07-10公開中

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