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SummaryGeometryRelated PDB entries

0U6

Summary
Name:(2E)-3-{5-[(2,4-diamino-6-ethylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-yl]prop-2-en-1-one
Formula:C30 H34 N6 O3
Formal charge:0
Formula weight:526.629 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2E)-3-{5-[(2,4-diamino-6-ethylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-yl]prop-2-en-1-one
OpenEye OEToolkits1.7.6(E)-3-[5-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]-2,3-dimethoxy-phenyl]-1-[(1S)-1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(\C=C\c1cc(cc(OC)c1OC)Cc2c(nc(nc2N)N)CC)N4N=Cc3ccccc3C4\C=C(/C)C
InChIInChI1.03InChI=1S/C30H34N6O3/c1-6-24-23(29(31)35-30(32)34-24)15-19-14-20(28(39-5)26(16-19)38-4)11-12-27(37)36-25(13-18(2)3)22-10-8-7-9-21(22)17-33-36/h7-14,16-17,25H,6,15H2,1-5H3,(H4,31,32,34,35)/b12-11+/t25-/m0/s1
InChIKeyInChI1.03CWIYQEZJRSEBAE-CJZRDCOESA-N
SMILES_CANONICALCACTVS3.370CCc1nc(N)nc(N)c1Cc2cc(OC)c(OC)c(\C=C\C(=O)N3N=Cc4ccccc4[C@@H]3C=C(C)C)c2
SMILESCACTVS3.370CCc1nc(N)nc(N)c1Cc2cc(OC)c(OC)c(C=CC(=O)N3N=Cc4ccccc4[CH]3C=C(C)C)c2
SMILES_CANONICALOpenEye OEToolkits1.7.6CCc1c(c(nc(n1)N)N)Cc2cc(c(c(c2)OC)OC)/C=C/C(=O)N3[C@H](c4ccccc4C=N3)C=C(C)C
SMILESOpenEye OEToolkits1.7.6CCc1c(c(nc(n1)N)N)Cc2cc(c(c(c2)OC)OC)C=CC(=O)N3C(c4ccccc4C=N3)C=C(C)C

223532

PDB entries from 2024-08-07

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