data_PF5
# 
_chem_comp.id                                    PF5 
_chem_comp.name                                  2,3,4,5,6-PENTAFLUORO-L-PHENYLALANINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H6 F5 N O2" 
_chem_comp.mon_nstd_parent_comp_id               PHE 
_chem_comp.pdbx_synonyms                         "FLUORINATED PHENYLALANINE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-09-12 
_chem_comp.pdbx_modified_date                    2009-01-07 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        255.141 
_chem_comp.one_letter_code                       F 
_chem_comp.three_letter_code                     PF5 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2JM0 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
PF5 N   N    N 0 1 N N N 3.338  -4.144 -2.024 -0.040 -1.210 0.053  N   PF5 1  
PF5 CA  CA   C 0 1 N N S 3.460  -3.105 -3.087 1.172  -1.709 0.652  CA  PF5 2  
PF5 CB  CB   C 0 1 N N N 2.790  -1.824 -2.595 1.484  -0.975 1.962  CB  PF5 3  
PF5 CG  CG   C 0 1 Y N N 1.400  -2.185 -2.139 2.940  -1.060 2.353  CG  PF5 4  
PF5 CD1 CD1  C 0 1 Y N N 1.172  -2.555 -0.810 3.821  -0.086 1.907  CD1 PF5 5  
PF5 FD1 FD1  F 0 1 N N N 2.180  -2.509 0.085  3.401  0.927  1.137  FD1 PF5 6  
PF5 CD2 CD2  C 0 1 Y N N 0.354  -2.225 -3.068 3.370  -2.109 3.149  CD2 PF5 7  
PF5 FD2 FD2  F 0 1 N N N 0.580  -1.883 -4.353 2.514  -3.048 3.578  FD2 PF5 8  
PF5 CE1 CE1  C 0 1 Y N N -0.100 -2.980 -0.411 5.166  -0.165 2.268  CE1 PF5 9  
PF5 FE1 FE1  F 0 1 N N N -0.317 -3.353 0.866  6.028  0.768  1.845  FE1 PF5 10 
PF5 CE2 CE2  C 0 1 Y N N -0.926 -2.617 -2.663 4.715  -2.188 3.510  CE2 PF5 11 
PF5 FE2 FE2  F 0 1 N N N -1.941 -2.619 -3.549 5.144  -3.196 4.280  FE2 PF5 12 
PF5 CZ  CZ   C 0 1 Y N N -1.150 -3.011 -1.337 5.613  -1.216 3.069  CZ  PF5 13 
PF5 FZ  FZ   F 0 1 N N N -2.374 -3.425 -0.955 6.904  -1.291 3.416  FZ  PF5 14 
PF5 C   C    C 0 1 N N N 4.928  -2.848 -3.422 1.083  -3.207 0.905  C   PF5 15 
PF5 O   O    O 0 1 N N N 5.249  -2.300 -4.458 0.040  -3.770 1.222  O   PF5 16 
PF5 OXT OXT  O 0 1 N Y N 5.878  -3.327 -2.576 2.247  -3.882 0.744  OXT PF5 17 
PF5 H   1HN  H 0 1 N N N 3.311  -5.051 -2.445 -0.102 -1.155 -0.950 H   PF5 18 
PF5 H2  2HN  H 0 1 N Y N 4.125  -4.086 -1.409 -0.715 -0.741 0.634  H2  PF5 19 
PF5 HA  HA   H 0 1 N N N 2.964  -3.454 -4.005 1.965  -1.558 -0.089 HA  PF5 20 
PF5 HB2 1HB  H 0 1 N N N 3.363  -1.394 -1.760 1.215  0.087  1.879  HB2 PF5 21 
PF5 HB3 2HB  H 0 1 N N N 2.750  -1.075 -3.400 0.859  -1.368 2.775  HB3 PF5 22 
PF5 HXT HOXT H 0 1 N Y N 6.740  -3.155 -2.937 2.188  -4.848 0.901  HXT PF5 23 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
PF5 N   CA  SING N N 1  
PF5 N   H   SING N N 2  
PF5 N   H2  SING N N 3  
PF5 CA  C   SING N N 4  
PF5 CA  CB  SING N N 5  
PF5 CA  HA  SING N N 6  
PF5 CB  CG  SING N N 7  
PF5 CB  HB2 SING N N 8  
PF5 CB  HB3 SING N N 9  
PF5 CG  CD2 SING Y N 10 
PF5 CG  CD1 DOUB Y N 11 
PF5 CD1 CE1 SING Y N 12 
PF5 CD1 FD1 SING N N 13 
PF5 CD2 FD2 SING N N 14 
PF5 CD2 CE2 DOUB Y N 15 
PF5 CE1 CZ  DOUB Y N 16 
PF5 CE1 FE1 SING N N 17 
PF5 CE2 FE2 SING N N 18 
PF5 CE2 CZ  SING Y N 19 
PF5 CZ  FZ  SING N N 20 
PF5 C   O   DOUB N N 21 
PF5 C   OXT SING N N 22 
PF5 OXT HXT SING N N 23 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
PF5 SMILES           ACDLabs              10.04 "Fc1c(c(F)c(F)c(F)c1F)CC(C(=O)O)N"                                                                     
PF5 InChI            InChI                1.02b "InChI=1/C9H6F5NO2/c10-4-2(1-3(15)9(16)17)5(11)7(13)8(14)6(4)12/h3H,1,15H2,(H,16,17)/t3-/m0/s1/f/h16H" 
PF5 InChIKey         InChI                1.02b YYTDJPUFAVPHQA-IAAWQUMMDU                                                                              
PF5 SMILES_CANONICAL CACTVS               3.341 "N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(O)=O"                                                                
PF5 SMILES           CACTVS               3.341 "N[CH](Cc1c(F)c(F)c(F)c(F)c1F)C(O)=O"                                                                  
PF5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(c1c(c(c(c(c1F)F)F)F)F)[C@@H](C(=O)O)N"                                                              
PF5 SMILES           "OpenEye OEToolkits" 1.5.0 "C(c1c(c(c(c(c1F)F)F)F)F)C(C(=O)O)N"                                                                   
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
PF5 "SYSTEMATIC NAME" ACDLabs              10.04 2,3,4,5,6-pentafluoro-L-phenylalanine                        
PF5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid" 
# 
