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SummaryGeometryRelated PDB entries

GGO

Summary
Name:(4R,5R)-5-AMINO-1-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-2-ONE
Formula:C20 H19 F3 N2 O3
Formal charge:0
Formula weight:392.372 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(4R,5R)-5-amino-1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2,4,5-trifluorophenyl)piperidin-2-one
OpenEye OEToolkits1.5.0(4R,5R)-5-amino-1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2,4,5-trifluorophenyl)piperidin-2-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Fc1cc(c(F)cc1F)C2CC(=O)N(CC2N)CCc3ccc4OCOc4c3
SMILES_CANONICALCACTVS3.341N[C@H]1CN(CCc2ccc3OCOc3c2)C(=O)C[C@@H]1c4cc(F)c(F)cc4F
SMILESCACTVS3.341N[CH]1CN(CCc2ccc3OCOc3c2)C(=O)C[CH]1c4cc(F)c(F)cc4F
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc2c(cc1CCN3C[C@@H]([C@H](CC3=O)c4cc(c(cc4F)F)F)N)OCO2
SMILESOpenEye OEToolkits1.5.0c1cc2c(cc1CCN3CC(C(CC3=O)c4cc(c(cc4F)F)F)N)OCO2
InChIInChI1.03InChI=1S/C20H19F3N2O3/c21-14-8-16(23)15(22)6-12(14)13-7-20(26)25(9-17(13)24)4-3-11-1-2-18-19(5-11)28-10-27-18/h1-2,5-6,8,13,17H,3-4,7,9-10,24H2/t13-,17+/m1/s1
InChIKeyInChI1.03DIRIFWIKLRTNMB-DYVFJYSZSA-N

223532

PDB entries from 2024-08-07

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