data_F6F
# 
_chem_comp.id                                    F6F 
_chem_comp.name                                  "2-{[4-(TRIFLUOROMETHOXY)BENZOYL]AMINO}ETHYL DIHYDROGEN PHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H11 F3 N O6 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         
;N-(4'-TRIFLUOROMETHOXYBENZOYL)-2-AMINO-1-ETHYLPHOSPHATE, F6
;
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-08-04 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        329.166 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     F6F 
_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        ? 
_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 
F6F C1   C1   C 0 1 Y N N 51.456 23.614 14.701 -3.637 -0.585 0.152  C1   F6F 1  
F6F C2   C2   C 0 1 Y N N 50.114 23.501 15.201 -2.544 0.235  -0.102 C2   F6F 2  
F6F C3   C3   C 0 1 Y N N 49.185 24.597 15.156 -1.276 -0.301 -0.150 C3   F6F 3  
F6F C4   C4   C 0 1 Y N N 49.595 25.814 14.615 -1.091 -1.672 0.046  C4   F6F 4  
F6F C5   C5   C 0 1 Y N N 51.059 25.970 14.062 -2.193 -2.492 0.301  C5   F6F 5  
F6F C6   C6   C 0 1 Y N N 51.911 24.825 14.149 -3.457 -1.948 0.353  C6   F6F 6  
F6F O7   O7   O 0 1 N N N 52.397 22.607 14.710 -4.885 -0.053 0.203  O7   F6F 7  
F6F C8   C8   C 0 1 N N N 51.886 21.252 14.315 -4.746 1.349  -0.039 C8   F6F 8  
F6F F9   F9   F 0 1 N N N 51.041 21.190 13.404 -4.172 1.550  -1.299 F9   F6F 9  
F6F F10  F10  F 0 1 N N N 51.599 20.890 15.454 -6.006 1.956  0.002  F10  F6F 10 
F6F F11  F11  F 0 1 N N N 52.910 20.493 13.838 -3.924 1.913  0.942  F11  F6F 11 
F6F C12  C12  C 0 1 N N N 48.616 26.944 14.561 0.266  -2.251 -0.010 C12  F6F 12 
F6F N13  N13  N 0 1 N N N 48.974 27.929 13.674 1.327  -1.458 -0.256 N13  F6F 13 
F6F O14  O14  O 0 1 N N N 47.601 26.940 15.172 0.425  -3.443 0.165  O14  F6F 14 
F6F C15  C15  C 0 1 N N N 47.999 28.964 13.287 2.674  -2.032 -0.312 C15  F6F 15 
F6F C16  C16  C 0 1 N N N 47.057 28.432 12.343 3.689  -0.926 -0.604 C16  F6F 16 
F6F O17  O17  O 0 1 N N N 47.699 28.295 11.022 3.716  -0.004 0.488  O17  F6F 17 
F6F P18  P18  P 0 1 N N N 47.807 29.447 10.061 4.799  1.127  0.115  P18  F6F 18 
F6F O19  O19  O 0 1 N N N 48.095 28.887 8.692  4.978  2.130  1.362  O19  F6F 19 
F6F O20  O20  O 0 1 N N N 49.052 30.262 10.567 6.097  0.485  -0.192 O20  F6F 20 
F6F O21  O21  O 0 1 N N N 46.701 30.343 9.923  4.292  1.953  -1.170 O21  F6F 21 
F6F H2   H2   H 0 1 N N N 49.792 22.561 15.625 -2.688 1.294  -0.257 H2   F6F 22 
F6F H3   H3   H 0 1 N N N 48.181 24.479 15.537 -0.427 0.337  -0.346 H3   F6F 23 
F6F H5   H5   H 0 1 N N N 51.405 26.900 13.636 -2.053 -3.552 0.457  H5   F6F 24 
F6F H6   H6   H 0 1 N N N 52.925 24.891 13.783 -4.309 -2.582 0.549  H6   F6F 25 
F6F H13  H13  H 0 1 N N N 49.897 27.944 13.290 1.200  -0.506 -0.396 H13  F6F 26 
F6F H151 1H15 H 0 0 N N N 48.534 29.806 12.824 2.716  -2.782 -1.102 H151 F6F 27 
F6F H152 2H15 H 0 0 N N N 47.460 29.306 14.183 2.910  -2.499 0.644  H152 F6F 28 
F6F H161 1H16 H 0 0 N N N 46.198 29.115 12.261 3.402  -0.401 -1.515 H161 F6F 29 
F6F H162 2H16 H 0 0 N N N 46.714 27.445 12.686 4.678  -1.365 -0.734 H162 F6F 30 
F6F H19  H19  H 0 1 N N N 48.156 29.598 8.065  5.634  2.790  1.098  H19  F6F 31 
F6F H21  H21  H 0 1 N N N 46.345 30.542 10.781 3.446  2.355  -0.928 H21  F6F 32 
# 
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 
F6F C1  C2   SING Y N 1  
F6F C1  C6   DOUB Y N 2  
F6F C1  O7   SING N N 3  
F6F C2  C3   DOUB Y N 4  
F6F C2  H2   SING N N 5  
F6F C3  C4   SING Y N 6  
F6F C3  H3   SING N N 7  
F6F C4  C5   DOUB Y N 8  
F6F C4  C12  SING N N 9  
F6F C5  C6   SING Y N 10 
F6F C5  H5   SING N N 11 
F6F C6  H6   SING N N 12 
F6F O7  C8   SING N N 13 
F6F C8  F9   SING N N 14 
F6F C8  F10  SING N N 15 
F6F C8  F11  SING N N 16 
F6F C12 N13  SING N N 17 
F6F C12 O14  DOUB N N 18 
F6F N13 C15  SING N N 19 
F6F N13 H13  SING N N 20 
F6F C15 C16  SING N N 21 
F6F C15 H151 SING N N 22 
F6F C15 H152 SING N N 23 
F6F C16 O17  SING N N 24 
F6F C16 H161 SING N N 25 
F6F C16 H162 SING N N 26 
F6F O17 P18  SING N N 27 
F6F P18 O19  SING N N 28 
F6F P18 O20  DOUB N N 29 
F6F P18 O21  SING N N 30 
F6F O19 H19  SING N N 31 
F6F O21 H21  SING N N 32 
# 
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 
F6F SMILES           ACDLabs              10.04 FC(F)(F)Oc1ccc(cc1)C(=O)NCCOP(=O)(O)O                                                                                         
F6F InChI            InChI                1.02b InChI=1/C10H11F3NO6P/c11-10(12,13)20-8-3-1-7(2-4-8)9(15)14-5-6-19-21(16,17)18/h1-4H,5-6H2,(H,14,15)(H2,16,17,18)/f/h14,16-17H 
F6F InChIKey         InChI                1.02b YAHFSBJEYPSDPU-DNYHJGITCJ                                                                                                     
F6F SMILES_CANONICAL CACTVS               3.341 O[P](O)(=O)OCCNC(=O)c1ccc(OC(F)(F)F)cc1                                                                                       
F6F SMILES           CACTVS               3.341 O[P](O)(=O)OCCNC(=O)c1ccc(OC(F)(F)F)cc1                                                                                       
F6F SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(=O)NCCOP(=O)(O)O)OC(F)(F)F                                                                                         
F6F SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(=O)NCCOP(=O)(O)O)OC(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 
F6F "SYSTEMATIC NAME" ACDLabs              10.04 "2-({[4-(trifluoromethoxy)phenyl]carbonyl}amino)ethyl dihydrogen phosphate" 
F6F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[4-(trifluoromethoxy)phenyl]carbonylamino]ethyl dihydrogen phosphate"   
# 
