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Q5V

Summary
Name:N-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl](2,2,2-trifluoroethyl)amino}isoquinolin-1-yl)glycine
Formula:C27 H24 F3 N3 O8 S2
Formal charge:0
Formula weight:639.62 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl](2,2,2-trifluoroethyl)amino}isoquinolin-1-yl)glycine
OpenEye OEToolkits2.0.72-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonyl-[2,2,2-tris(fluoranyl)ethyl]amino]isoquinolin-1-yl]amino]ethanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1c(ccc(c1)OC)S(=O)(=O)N(CC(O)=O)c3ncc(N(S(=O)(c2ccc(OC)cc2)=O)CC(F)(F)F)c4c3cccc4
InChIInChI1.03InChI=1S/C27H24F3N3O8S2/c1-40-18-7-11-20(12-8-18)42(36,37)32(16-25(34)35)26-23-6-4-3-5-22(23)24(15-31-26)33(17-27(28,29)30)43(38,39)21-13-9-19(41-2)10-14-21/h3-15H,16-17H2,1-2H3,(H,34,35)
InChIKeyInChI1.03UVJKKKIWFDQRIO-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1ccc(cc1)[S](=O)(=O)N(CC(O)=O)c2ncc(N(CC(F)(F)F)[S](=O)(=O)c3ccc(OC)cc3)c4ccccc24
SMILESCACTVS3.385COc1ccc(cc1)[S](=O)(=O)N(CC(O)=O)c2ncc(N(CC(F)(F)F)[S](=O)(=O)c3ccc(OC)cc3)c4ccccc24
SMILES_CANONICALOpenEye OEToolkits2.0.7COc1ccc(cc1)S(=O)(=O)N(CC(=O)O)c2c3ccccc3c(cn2)N(CC(F)(F)F)S(=O)(=O)c4ccc(cc4)OC
SMILESOpenEye OEToolkits2.0.7COc1ccc(cc1)S(=O)(=O)N(CC(=O)O)c2c3ccccc3c(cn2)N(CC(F)(F)F)S(=O)(=O)c4ccc(cc4)OC

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건을2024-07-10부터공개중

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