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 #