data_FPA
# 
_chem_comp.id                                    FPA 
_chem_comp.name                                  "1,1 DIFLUORO-N-PHENYLETHYL ACETAMIDE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C10 H11 F2 N O" 
_chem_comp.mon_nstd_parent_comp_id               PHE 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        199.197 
_chem_comp.one_letter_code                       F 
_chem_comp.three_letter_code                     FPA 
_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        4EST 
_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 
FPA C1  C1  C 0 1 N N N -7.972 22.728 36.177 0.006  -0.363 -3.805 C1  FPA 1  
FPA F1  F1  F 0 1 N N N -7.934 21.498 36.529 -0.752 0.346  -4.742 F1  FPA 2  
FPA F2  F2  F 0 1 N N N -8.672 22.581 35.132 1.366  -0.121 -4.027 F2  FPA 3  
FPA C2  C2  C 0 1 N N N -6.766 22.956 35.389 -0.364 0.085  -2.415 C2  FPA 4  
FPA O1  O1  O 0 1 N N N -5.914 22.069 35.478 -1.209 0.941  -2.259 O1  FPA 5  
FPA N1  N1  N 0 1 N N N -7.074 23.435 34.179 0.242  -0.465 -1.345 N1  FPA 6  
FPA C3  C3  C 0 1 N N N -6.085 23.487 33.118 -0.117 -0.029 0.005  C3  FPA 7  
FPA C4  C4  C 0 1 N N N -6.873 23.421 31.832 0.711  -0.805 1.030  C4  FPA 8  
FPA C5  C5  C 0 1 Y N N -6.146 23.876 30.568 0.341  -0.357 2.420  C5  FPA 9  
FPA C6  C6  C 0 1 Y N N -6.750 24.857 29.743 -0.676 -0.996 3.104  C6  FPA 10 
FPA C7  C7  C 0 1 Y N N -6.117 25.259 28.552 -1.016 -0.584 4.379  C7  FPA 11 
FPA C8  C8  C 0 1 Y N N -4.841 24.724 28.255 -0.338 0.465  4.970  C8  FPA 12 
FPA C9  C9  C 0 1 Y N N -4.211 23.760 29.091 0.679  1.103  4.287  C9  FPA 13 
FPA C10 C10 C 0 1 Y N N -4.892 23.288 30.233 1.022  0.688  3.013  C10 FPA 14 
FPA H1  H1  H 0 1 N N N -8.204 23.431 37.010 -0.194 -1.429 -3.909 H1  FPA 15 
FPA HN1 HN1 H 0 1 N N N -8.037 23.752 34.068 0.918  -1.150 -1.470 HN1 FPA 16 
FPA H31 1H3 H 0 1 N N N -5.403 24.367 33.182 0.082  1.036  0.108  H31 FPA 17 
FPA H32 2H3 H 0 1 N N N -5.295 22.704 33.201 -1.177 -0.218 0.177  H32 FPA 18 
FPA H41 1H4 H 0 1 N N N -7.270 22.389 31.686 0.511  -1.872 0.927  H41 FPA 19 
FPA H42 2H4 H 0 1 N N N -7.824 23.990 31.944 1.771  -0.617 0.858  H42 FPA 20 
FPA H6  H6  H 0 1 N N N -7.714 25.308 30.028 -1.205 -1.816 2.642  H6  FPA 21 
FPA H7  H7  H 0 1 N N N -6.607 25.973 27.870 -1.811 -1.083 4.913  H7  FPA 22 
FPA H8  H8  H 0 1 N N N -4.322 25.068 27.344 -0.604 0.787  5.966  H8  FPA 23 
FPA H9  H9  H 0 1 N N N -3.202 23.381 28.855 1.208  1.923  4.749  H9  FPA 24 
FPA H10 H10 H 0 1 N N N -4.456 22.481 30.846 1.817  1.187  2.479  H10 FPA 25 
# 
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 
FPA C1  F1  SING N N 1  
FPA C1  F2  SING N N 2  
FPA C1  C2  SING N N 3  
FPA C1  H1  SING N N 4  
FPA C2  O1  DOUB N N 5  
FPA C2  N1  SING N N 6  
FPA N1  C3  SING N N 7  
FPA N1  HN1 SING N N 8  
FPA C3  C4  SING N N 9  
FPA C3  H31 SING N N 10 
FPA C3  H32 SING N N 11 
FPA C4  C5  SING N N 12 
FPA C4  H41 SING N N 13 
FPA C4  H42 SING N N 14 
FPA C5  C6  DOUB Y N 15 
FPA C5  C10 SING Y N 16 
FPA C6  C7  SING Y N 17 
FPA C6  H6  SING N N 18 
FPA C7  C8  DOUB Y N 19 
FPA C7  H7  SING N N 20 
FPA C8  C9  SING Y N 21 
FPA C8  H8  SING N N 22 
FPA C9  C10 DOUB Y N 23 
FPA C9  H9  SING N N 24 
FPA C10 H10 SING N N 25 
# 
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 
FPA SMILES           ACDLabs              10.04 "FC(F)C(=O)NCCc1ccccc1"                                                                 
FPA InChI            InChI                1.02b "InChI=1/C10H11F2NO/c11-9(12)10(14)13-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)/f/h13H" 
FPA InChIKey         InChI                1.02b CGDCREPVVSVRFJ-NDKGDYFDCZ                                                               
FPA SMILES_CANONICAL CACTVS               3.341 "FC(F)C(=O)NCCc1ccccc1"                                                                 
FPA SMILES           CACTVS               3.341 "FC(F)C(=O)NCCc1ccccc1"                                                                 
FPA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CCNC(=O)C(F)F"                                                               
FPA SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CCNC(=O)C(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 
FPA "SYSTEMATIC NAME" ACDLabs              10.04 "2,2-difluoro-N-(2-phenylethyl)acetamide" 
FPA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2,2-difluoro-N-phenethyl-ethanamide       
# 
