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SummaryGeometryRelated PDB entries

M4U

Summary
Name:(5P)-2-[(3,5-dimethoxyphenyl)methyl]-7-[(2-methyl-1H-imidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3,4-dihydroisoquinolin-1(2H)-one
Formula:C28 H28 F3 N5 O3
Formal charge:0
Formula weight:539.549 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(5P)-2-[(3,5-dimethoxyphenyl)methyl]-7-[(2-methyl-1H-imidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3,4-dihydroisoquinolin-1(2H)-one
OpenEye OEToolkits2.0.72-[(3,5-dimethoxyphenyl)methyl]-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)c1nn(C)cc1c1cc(Cn2ccnc2C)cc2C(=O)N(Cc3cc(OC)cc(OC)c3)CCc12
InChIInChI1.03InChI=1S/C28H28F3N5O3/c1-17-32-6-8-35(17)14-19-11-23(25-16-34(2)33-26(25)28(29,30)31)22-5-7-36(27(37)24(22)12-19)15-18-9-20(38-3)13-21(10-18)39-4/h6,8-13,16H,5,7,14-15H2,1-4H3
InChIKeyInChI1.03IJUGJEQXAKUEAB-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1cc(CN2CCc3c(cc(Cn4ccnc4C)cc3c5cn(C)nc5C(F)(F)F)C2=O)cc(OC)c1
SMILESCACTVS3.385COc1cc(CN2CCc3c(cc(Cn4ccnc4C)cc3c5cn(C)nc5C(F)(F)F)C2=O)cc(OC)c1
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1nccn1Cc2cc(c3c(c2)C(=O)N(CC3)Cc4cc(cc(c4)OC)OC)c5cn(nc5C(F)(F)F)C
SMILESOpenEye OEToolkits2.0.7Cc1nccn1Cc2cc(c3c(c2)C(=O)N(CC3)Cc4cc(cc(c4)OC)OC)c5cn(nc5C(F)(F)F)C

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건을2024-07-17부터공개중

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