data_FTK
# 
_chem_comp.id                                    FTK 
_chem_comp.name                                  6,6,6-trifluoro-1-phenylhexane-1,3,5-trione 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H9 F3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-04-04 
_chem_comp.pdbx_modified_date                    2013-10-25 
_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                        258.193 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FTK 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3W8X 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
FTK C1  C1  C 0 1 Y N N -0.809 9.900  36.095 3.754  1.302  -0.005 C1  FTK 1  
FTK C2  C2  C 0 1 Y N N -1.686 8.846  36.005 5.078  1.687  -0.003 C2  FTK 2  
FTK C3  C3  C 0 1 Y N N -2.686 8.837  35.059 6.080  0.732  0.001  C3  FTK 3  
FTK C4  C4  C 0 1 Y N N -2.872 9.884  34.182 5.762  -0.615 0.003  C4  FTK 4  
FTK C5  C5  C 0 1 Y N N -2.021 10.962 34.264 4.443  -1.016 0.001  C5  FTK 5  
FTK C6  C6  C 0 1 Y N N -0.994 10.964 35.219 3.425  -0.058 0.003  C6  FTK 6  
FTK C7  C7  C 0 1 N N N -0.061 12.178 35.289 2.014  -0.477 0.001  C7  FTK 7  
FTK O7  O7  O 0 1 N N N 0.962  12.131 35.943 1.733  -1.657 -0.002 O7  FTK 8  
FTK C8  C8  C 0 1 N N N -0.495 13.412 34.478 0.920  0.558  0.003  C8  FTK 9  
FTK C9  C9  C 0 1 N N N -0.005 14.773 34.865 -0.422 -0.128 0.001  C9  FTK 10 
FTK O9  O9  O 0 1 N N N -0.739 15.729 34.621 -0.483 -1.334 -0.002 O9  FTK 11 
FTK C10 C10 C 0 1 N N N 1.416  15.071 35.271 -1.687 0.690  0.002  C10 FTK 12 
FTK C11 C11 C 0 1 N N N 1.787  16.065 34.180 -2.881 -0.230 -0.001 C11 FTK 13 
FTK O11 O11 O 0 1 N N N 1.737  15.633 33.021 -2.720 -1.427 -0.003 O11 FTK 14 
FTK C12 C12 C 0 1 N N N 2.156  17.564 34.512 -4.274 0.344  0.000  C12 FTK 15 
FTK F1  F1  F 0 1 N N N 3.086  18.188 33.802 -4.956 -0.086 -1.143 F1  FTK 16 
FTK F2  F2  F 0 1 N N N 1.552  18.217 35.504 -4.957 -0.091 1.141  F2  FTK 17 
FTK F3  F3  F 0 1 N N N 1.243  18.071 33.653 -4.203 1.741  0.004  F3  FTK 18 
FTK H1  H1  H 0 1 N N N -0.007 9.902  36.818 2.973  2.047  -0.009 H1  FTK 19 
FTK H2  H2  H 0 1 N N N -1.589 8.013  36.686 5.333  2.736  -0.005 H2  FTK 20 
FTK H3  H3  H 0 1 N N N -3.345 7.983  35.002 7.115  1.041  0.002  H3  FTK 21 
FTK H4  H4  H 0 1 N N N -3.665 9.859  33.449 6.550  -1.354 0.001  H4  FTK 22 
FTK H5  H5  H 0 1 N N N -2.143 11.802 33.596 4.197  -2.068 0.002  H5  FTK 23 
FTK H6  H6  H 0 1 N N N -1.594 13.447 34.517 1.009  1.179  0.895  H6  FTK 24 
FTK H7  H7  H 0 1 N N N -0.170 13.241 33.441 1.010  1.184  -0.885 H7  FTK 25 
FTK H8  H8  H 0 1 N N N 2.049  14.172 35.239 -1.714 1.317  0.894  H8  FTK 26 
FTK H9  H9  H 0 1 N N N 1.470  15.522 36.273 -1.713 1.321  -0.886 H9  FTK 27 
# 
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 
FTK O11 C11 DOUB N N 1  
FTK F3  C12 SING N N 2  
FTK F1  C12 SING N N 3  
FTK C11 C12 SING N N 4  
FTK C11 C10 SING N N 5  
FTK C4  C5  DOUB Y N 6  
FTK C4  C3  SING Y N 7  
FTK C5  C6  SING Y N 8  
FTK C8  C9  SING N N 9  
FTK C8  C7  SING N N 10 
FTK C12 F2  SING N N 11 
FTK O9  C9  DOUB N N 12 
FTK C9  C10 SING N N 13 
FTK C3  C2  DOUB Y N 14 
FTK C6  C7  SING N N 15 
FTK C6  C1  DOUB Y N 16 
FTK C7  O7  DOUB N N 17 
FTK C2  C1  SING Y N 18 
FTK C1  H1  SING N N 19 
FTK C2  H2  SING N N 20 
FTK C3  H3  SING N N 21 
FTK C4  H4  SING N N 22 
FTK C5  H5  SING N N 23 
FTK C8  H6  SING N N 24 
FTK C8  H7  SING N N 25 
FTK C10 H8  SING N N 26 
FTK C10 H9  SING N N 27 
# 
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 
FTK SMILES           ACDLabs              12.01 "O=C(c1ccccc1)CC(=O)CC(=O)C(F)(F)F"                                              
FTK InChI            InChI                1.03  "InChI=1S/C12H9F3O3/c13-12(14,15)11(18)7-9(16)6-10(17)8-4-2-1-3-5-8/h1-5H,6-7H2" 
FTK InChIKey         InChI                1.03  GWSILFLOKNCPNX-UHFFFAOYSA-N                                                      
FTK SMILES_CANONICAL CACTVS               3.370 "FC(F)(F)C(=O)CC(=O)CC(=O)c1ccccc1"                                              
FTK SMILES           CACTVS               3.370 "FC(F)(F)C(=O)CC(=O)CC(=O)c1ccccc1"                                              
FTK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C(=O)CC(=O)CC(=O)C(F)(F)F"                                            
FTK SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C(=O)CC(=O)CC(=O)C(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 
FTK "SYSTEMATIC NAME" ACDLabs              12.01 6,6,6-trifluoro-1-phenylhexane-1,3,5-trione          
FTK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6,6,6-tris(fluoranyl)-1-phenyl-hexane-1,3,5-trione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
FTK "Create component" 2013-04-04 PDBJ 
FTK "Initial release"  2013-10-30 RCSB 
# 
