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SummaryGeometryRelated PDB entries

6Y4

Summary
Name:[2-[(6~{R})-2-(3-methylsulfonylphenyl)-6-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanol
Formula:C21 H22 F3 N5 O3 S
Formal charge:0
Formula weight:481.491 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.5[2-[(6~{R})-2-(3-methylsulfonylphenyl)-6-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanol

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C21H22F3N5O3S/c1-12(2)18-17-14(10-29(27-17)15-5-4-6-16(7-15)33(3,31)32)9-28(18)20-25-8-13(11-30)19(26-20)21(22,23)24/h4-8,10,12,18,30H,9,11H2,1-3H3/t18-/m1/s1
InChIKeyInChI1.03NCZXBZJVJRJUSC-GOSISDBHSA-N
SMILES_CANONICALCACTVS3.385CC(C)[C@H]1N(Cc2cn(nc12)c3cccc(c3)[S](C)(=O)=O)c4ncc(CO)c(n4)C(F)(F)F
SMILESCACTVS3.385CC(C)[CH]1N(Cc2cn(nc12)c3cccc(c3)[S](C)(=O)=O)c4ncc(CO)c(n4)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.5CC(C)[C@@H]1c2c(cn(n2)c3cccc(c3)S(=O)(=O)C)CN1c4ncc(c(n4)C(F)(F)F)CO
SMILESOpenEye OEToolkits2.0.5CC(C)C1c2c(cn(n2)c3cccc(c3)S(=O)(=O)C)CN1c4ncc(c(n4)C(F)(F)F)CO

222415

건을2024-07-10부터공개중

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