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SummaryGeometryRelated PDB entries

KYL

Summary
Name:(1~{R})-1-[[4-[5-[[(1~{R})-6,7-dimethoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]methyl]-2-methoxy-phenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1~{H}-isoquinoline
Formula:C39 H46 N2 O6
Formal charge:0
Formula weight:638.792 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7(1~{R})-1-[[4-[5-[[(1~{R})-6,7-dimethoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]methyl]-2-methoxy-phenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1~{H}-isoquinoline

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C39H46N2O6/c1-40-16-14-27-21-35(43-4)37(45-6)23-30(27)32(40)18-25-8-11-29(12-9-25)47-39-20-26(10-13-34(39)42-3)19-33-31-24-38(46-7)36(44-5)22-28(31)15-17-41(33)2/h8-13,20-24,32-33H,14-19H2,1-7H3/t32-,33-/m1/s1
InChIKeyInChI1.06UHYCXSGUNAWVBW-CZNDPXEESA-N
SMILES_CANONICALCACTVS3.385COc1ccc(C[C@H]2N(C)CCc3cc(OC)c(OC)cc23)cc1Oc4ccc(C[C@H]5N(C)CCc6cc(OC)c(OC)cc56)cc4
SMILESCACTVS3.385COc1ccc(C[CH]2N(C)CCc3cc(OC)c(OC)cc23)cc1Oc4ccc(C[CH]5N(C)CCc6cc(OC)c(OC)cc56)cc4
SMILES_CANONICALOpenEye OEToolkits2.0.7CN1CCc2cc(c(cc2[C@H]1Cc3ccc(cc3)Oc4cc(ccc4OC)C[C@@H]5c6cc(c(cc6CCN5C)OC)OC)OC)OC
SMILESOpenEye OEToolkits2.0.7CN1CCc2cc(c(cc2C1Cc3ccc(cc3)Oc4cc(ccc4OC)CC5c6cc(c(cc6CCN5C)OC)OC)OC)OC

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数据于2024-07-10公开中

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