Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

825

Summary
Name:[{2-bromo-4-[(2R)-3-oxo-2,3-diphenylpropyl]phenyl}(difluoro)methyl]phosphonic acid
Formula:C22 H18 Br F2 O4 P
Formal charge:0
Formula weight:495.25 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04[{2-bromo-4-[(2R)-3-oxo-2,3-diphenylpropyl]phenyl}(difluoro)methyl]phosphonic acid
OpenEye OEToolkits1.5.0[[2-bromo-4-[(2R)-3-oxo-2,3-diphenyl-propyl]phenyl]-difluoro-methyl]phosphonic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Brc1cc(ccc1C(F)(F)P(=O)(O)O)CC(c2ccccc2)C(=O)c3ccccc3
SMILES_CANONICALCACTVS3.341O[P](O)(=O)C(F)(F)c1ccc(C[C@@H](C(=O)c2ccccc2)c3ccccc3)cc1Br
SMILESCACTVS3.341O[P](O)(=O)C(F)(F)c1ccc(C[CH](C(=O)c2ccccc2)c3ccccc3)cc1Br
SMILES_CANONICALOpenEye OEToolkits1.5.0c1ccc(cc1)[C@@H](Cc2ccc(c(c2)Br)C(F)(F)P(=O)(O)O)C(=O)c3ccccc3
SMILESOpenEye OEToolkits1.5.0c1ccc(cc1)C(Cc2ccc(c(c2)Br)C(F)(F)P(=O)(O)O)C(=O)c3ccccc3
InChIInChI1.03InChI=1S/C22H18BrF2O4P/c23-20-14-15(11-12-19(20)22(24,25)30(27,28)29)13-18(16-7-3-1-4-8-16)21(26)17-9-5-2-6-10-17/h1-12,14,18H,13H2,(H2,27,28,29)/t18-/m1/s1
InChIKeyInChI1.03WDTMVBQZDFMOIK-GOSISDBHSA-N

223532

PDB entries from 2024-08-07

PDB statisticsPDBj update infoContact PDBjnumon