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SummaryGeometryRelated PDB entries

B67

Summary
Name:(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(pentafluorophenoxy)propanamide
Formula:C17 H10 F8 N2 O5
Formal charge:0
Formula weight:474.259 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(pentafluorophenoxy)propanamide
OpenEye OEToolkits1.5.0(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(2,3,4,5,6-pentafluorophenoxy)propanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04[O-][N+](=O)c1ccc(cc1C(F)(F)F)NC(=O)C(O)(COc2c(F)c(F)c(F)c(F)c2F)C
SMILES_CANONICALCACTVS3.341C[C@](O)(COc1c(F)c(F)c(F)c(F)c1F)C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+]([O-])=O
SMILESCACTVS3.341C[C](O)(COc1c(F)c(F)c(F)c(F)c1F)C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+]([O-])=O
SMILES_CANONICALOpenEye OEToolkits1.5.0C[C@](COc1c(c(c(c(c1F)F)F)F)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+](=O)[O-])O
SMILESOpenEye OEToolkits1.5.0CC(COc1c(c(c(c(c1F)F)F)F)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+](=O)[O-])O
InChIInChI1.03InChI=1S/C17H10F8N2O5/c1-16(29,5-32-14-12(21)10(19)9(18)11(20)13(14)22)15(28)26-6-2-3-8(27(30)31)7(4-6)17(23,24)25/h2-4,29H,5H2,1H3,(H,26,28)/t16-/m0/s1
InChIKeyInChI1.03MMNRWNREMUMYQG-INIZCTEOSA-N

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数据于2024-07-10公开中

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