data_TFQ
# 
_chem_comp.id                                    TFQ 
_chem_comp.name                                  "4-(2,2,2-TRIFLUOROETHYL)-L-PHENYLALANINE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C11 H12 F3 N O2" 
_chem_comp.mon_nstd_parent_comp_id               PHE 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-05-31 
_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                        247.214 
_chem_comp.one_letter_code                       F 
_chem_comp.three_letter_code                     TFQ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
TFQ F16  F16  F 0 1 N N N -5.773  22.337 5.525 3.300  -1.550 0.302  F16  TFQ 1  
TFQ C14  C14  C 0 1 N N N -5.609  23.431 6.215 3.765  -0.235 0.409  C14  TFQ 2  
TFQ F17  F17  F 0 1 N N N -4.459  23.284 6.851 3.299  0.329  1.601  F17  TFQ 3  
TFQ F15  F15  F 0 1 N N N -5.455  24.473 5.380 5.164  -0.235 0.409  F15  TFQ 4  
TFQ C13  C13  C 0 1 N N N -6.866  23.529 7.140 3.255  0.585  -0.777 C13  TFQ 5  
TFQ C1   C1   C 0 1 Y N N -8.040  23.370 6.201 1.748  0.584  -0.777 C1   TFQ 6  
TFQ C6   C6   C 0 1 Y N N -8.922  22.299 6.258 1.057  -0.405 -1.453 C6   TFQ 7  
TFQ C5   C5   C 0 1 Y N N -10.015 22.232 5.329 -0.326 -0.405 -1.453 C5   TFQ 8  
TFQ C2   C2   C 0 1 Y N N -8.301  24.347 5.222 1.056  1.568  -0.096 C2   TFQ 9  
TFQ C3   C3   C 0 1 Y N N -9.388  24.272 4.318 -0.326 1.567  -0.096 C3   TFQ 10 
TFQ C4   C4   C 0 1 Y N N -10.284 23.211 4.370 -1.017 0.582  -0.776 C4   TFQ 11 
TFQ C7   C7   C 0 1 N N N -11.472 23.131 3.359 -2.524 0.581  -0.776 C7   TFQ 12 
TFQ C8   C8   C 0 1 N N S -12.207 24.467 3.145 -3.034 -0.234 0.414  C8   TFQ 13 
TFQ N9   N9   N 0 1 N N N -13.073 24.940 4.269 -2.645 -1.641 0.246  N9   TFQ 14 
TFQ C10  C10  C 0 1 N N N -13.144 24.377 1.996 -4.536 -0.133 0.485  C10  TFQ 15 
TFQ O12  O12  O 0 1 N N N -12.871 23.628 1.036 -5.222 -1.030 0.056  O12  TFQ 16 
TFQ O11  O11  O 0 1 N N N -14.195 25.084 2.096 -5.111 0.952  1.026  O11  TFQ 17 
TFQ H131 1H13 H 0 0 N N N -6.859  22.738 7.905 3.617  1.609  -0.694 H131 TFQ 18 
TFQ H132 2H13 H 0 0 N N N -6.902  24.479 7.694 3.618  0.145  -1.706 H132 TFQ 19 
TFQ H6   H6   H 0 1 N N N -8.787  21.522 6.996 1.597  -1.176 -1.981 H6   TFQ 20 
TFQ H5   H5   H 0 1 N N N -10.668 21.373 5.375 -0.865 -1.177 -1.981 H5   TFQ 21 
TFQ H2   H2   H 0 1 N Y N -7.638  25.197 5.157 1.596  2.338  0.436  H2   TFQ 22 
TFQ H3   H3   H 0 1 N N N -9.522  25.048 3.579 -0.867 2.336  0.436  H3   TFQ 23 
TFQ H71  1H7  H 0 1 N N N -11.070 22.806 2.388 -2.888 1.606  -0.697 H71  TFQ 24 
TFQ H72  2H7  H 0 1 N N N -12.204 22.427 3.781 -2.887 0.137  -1.703 H72  TFQ 25 
TFQ H8   H8   H 0 1 N N N -11.369 25.167 3.011 -2.599 0.156  1.334  H8   TFQ 26 
TFQ HN91 1HN9 H 0 0 N N N -12.520 25.046 5.095 -3.035 -2.026 -0.601 HN91 TFQ 27 
TFQ HN92 2HN9 H 0 0 N N N -13.482 25.820 4.027 -1.641 -1.742 0.260  HN92 TFQ 28 
TFQ HO11 HO11 H 0 0 N N N -14.739 24.954 1.328 -6.077 0.971  1.049  HO11 TFQ 29 
# 
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 
TFQ F16 C14  SING N N 1  
TFQ C14 F15  SING N N 2  
TFQ C14 F17  SING N N 3  
TFQ C14 C13  SING N N 4  
TFQ C13 C1   SING N N 5  
TFQ C13 H131 SING N N 6  
TFQ C13 H132 SING N N 7  
TFQ C1  C2   DOUB Y N 8  
TFQ C1  C6   SING Y N 9  
TFQ C6  C5   DOUB Y N 10 
TFQ C6  H6   SING N N 11 
TFQ C5  C4   SING Y N 12 
TFQ C5  H5   SING N N 13 
TFQ C2  C3   SING Y N 14 
TFQ C2  H2   SING N N 15 
TFQ C3  C4   DOUB Y N 16 
TFQ C3  H3   SING N N 17 
TFQ C4  C7   SING N N 18 
TFQ C7  C8   SING N N 19 
TFQ C7  H71  SING N N 20 
TFQ C7  H72  SING N N 21 
TFQ C8  C10  SING N N 22 
TFQ C8  N9   SING N N 23 
TFQ C8  H8   SING N N 24 
TFQ N9  HN91 SING N N 25 
TFQ N9  HN92 SING N N 26 
TFQ C10 O12  DOUB N N 27 
TFQ C10 O11  SING N N 28 
TFQ O11 HO11 SING N N 29 
# 
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 
TFQ SMILES           ACDLabs              10.04 "FC(F)(F)Cc1ccc(cc1)CC(C(=O)O)N"                                                                               
TFQ InChI            InChI                1.02b "InChI=1/C11H12F3NO2/c12-11(13,14)6-8-3-1-7(2-4-8)5-9(15)10(16)17/h1-4,9H,5-6,15H2,(H,16,17)/t9-/m0/s1/f/h16H" 
TFQ InChIKey         InChI                1.02b VXIZYDKGLBPCAQ-GOOKEEGPDM                                                                                      
TFQ SMILES_CANONICAL CACTVS               3.341 "N[C@@H](Cc1ccc(CC(F)(F)F)cc1)C(O)=O"                                                                          
TFQ SMILES           CACTVS               3.341 "N[CH](Cc1ccc(CC(F)(F)F)cc1)C(O)=O"                                                                            
TFQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C[C@@H](C(=O)O)N)CC(F)(F)F"                                                                          
TFQ SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CC(C(=O)O)N)CC(F)(F)F"                                                                               
# 
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 
TFQ "SYSTEMATIC NAME" ACDLabs              10.04 "4-(2,2,2-trifluoroethyl)-L-phenylalanine"                      
TFQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-[4-(2,2,2-trifluoroethyl)phenyl]propanoic acid" 
# 
