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SummaryGeometryRelated PDB entries

R0Y

Summary
Name:(2E)-1-[(1S)-1-cyclopropyl-6,7-dimethoxy-3,4-dihydrophthalazin-2(1H)-yl]-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}prop-2-en-1-one
Formula:C29 H32 N6 O5
Formal charge:0
Formula weight:544.602 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2E)-1-[(1S)-1-cyclopropyl-6,7-dimethoxyphthalazin-2(1H)-yl]-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}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-cyclopropyl-6,7-dimethoxy-1~{H}-phthalazin-2-yl]prop-2-en-1-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1(nc(N)ncc1Cc2cc(c(c(c2)OC)OC)[C@H]=CC(=O)N3C(c4c(C=N3)cc(c(c4)OC)OC)C5CC5)N
InChIInChI1.03InChI=1S/C29H32N6O5/c1-37-22-12-19-15-33-35(26(17-5-6-17)21(19)13-23(22)38-2)25(36)8-7-18-9-16(11-24(39-3)27(18)40-4)10-20-14-32-29(31)34-28(20)30/h7-9,11-15,17,26H,5-6,10H2,1-4H3,(H4,30,31,32,34)/b8-7+/t26-/m0/s1
InChIKeyInChI1.03WEOHMFQXNAIIAE-GJTXFRBNSA-N
SMILES_CANONICALCACTVS3.385COc1cc2C=NN([C@@H](C3CC3)c2cc1OC)C(=O)\C=C\c4cc(Cc5cnc(N)nc5N)cc(OC)c4OC
SMILESCACTVS3.385COc1cc2C=NN([CH](C3CC3)c2cc1OC)C(=O)C=Cc4cc(Cc5cnc(N)nc5N)cc(OC)c4OC
SMILES_CANONICALOpenEye OEToolkits2.0.7COc1cc(cc(c1OC)/C=C/C(=O)N2[C@H](c3cc(c(cc3C=N2)OC)OC)C4CC4)Cc5cnc(nc5N)N
SMILESOpenEye OEToolkits2.0.7COc1cc(cc(c1OC)C=CC(=O)N2C(c3cc(c(cc3C=N2)OC)OC)C4CC4)Cc5cnc(nc5N)N

223532

数据于2024-08-07公开中

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