data_S21 # _chem_comp.id S21 _chem_comp.name "4,4,4-trifluoro-1-(4-nitrophenyl)butane-1,3-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H6 F3 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-04-30 _chem_comp.pdbx_modified_date 2012-02-24 _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 261.154 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S21 _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 3AHB _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 S21 C1 C1 C 0 1 Y N N -3.526 16.958 17.493 -1.911 -1.515 -0.000 C1 S21 1 S21 C2 C2 C 0 1 Y N N -3.029 16.039 16.569 -3.251 -1.191 0.000 C2 S21 2 S21 C3 C3 C 0 1 Y N N -2.174 15.019 16.955 -3.647 0.135 0.000 C3 S21 3 S21 C4 C4 C 0 1 Y N N -1.830 14.951 18.302 -2.702 1.146 0.000 C4 S21 4 S21 C5 C5 C 0 1 Y N N -2.328 15.873 19.224 -1.358 0.839 -0.000 C5 S21 5 S21 C6 C6 C 0 1 Y N N -3.186 16.883 18.827 -0.950 -0.499 -0.000 C6 S21 6 S21 C7 C7 C 0 1 N N N -3.737 17.874 19.810 0.483 -0.836 -0.000 C7 S21 7 S21 O8 O8 O 0 1 N N N -4.809 18.434 19.571 0.833 -1.997 0.000 O8 S21 8 S21 C9 C9 C 0 1 N N N -2.939 18.155 21.072 1.515 0.262 -0.000 C9 S21 9 S21 C10 C10 C 0 1 N N N -3.757 18.759 22.194 2.894 -0.345 0.000 C10 S21 10 S21 O11 O11 O 0 1 N N N -4.409 19.775 22.044 3.026 -1.545 0.000 O11 S21 11 S21 C12 C12 C 0 1 N N N -3.757 18.090 23.535 4.109 0.547 -0.000 C12 S21 12 S21 N13 N13 N 1 1 N N N -1.682 14.118 16.049 -5.087 0.474 0.000 N13 S21 13 S21 F1C F1C F 0 1 N N N -4.589 17.058 23.507 4.876 0.290 -1.142 F1C S21 14 S21 O1N O1N O 0 1 N N N -2.010 14.176 14.684 -5.922 -0.414 -0.000 O1N S21 15 S21 F2C F2C F 0 1 N N N -2.516 17.735 23.851 3.706 1.886 -0.000 F2C S21 16 S21 O2N O2N O -1 1 N N N -0.818 13.110 16.494 -5.439 1.640 0.000 O2N S21 17 S21 F3C F3C F 0 1 N N N -4.204 18.967 24.401 4.875 0.290 1.142 F3C S21 18 S21 H1 H1 H 0 1 N N N -4.189 17.742 17.158 -1.604 -2.550 0.004 H1 S21 19 S21 H2 H2 H 0 1 N N N -3.316 16.124 15.531 -3.994 -1.975 -0.000 H2 S21 20 S21 H4 H4 H 0 1 N N N -1.165 14.170 18.640 -3.018 2.179 -0.000 H4 S21 21 S21 H5 H5 H 0 1 N N N -2.039 15.797 20.262 -0.622 1.629 -0.001 H5 S21 22 S21 H9 H9 H 0 1 N N N -2.522 17.202 21.430 1.389 0.879 -0.890 H9 S21 23 S21 H9A H9A H 0 1 N N N -2.137 18.863 20.817 1.389 0.879 0.890 H9A S21 24 # 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 S21 C1 C2 DOUB Y N 1 S21 C1 C6 SING Y N 2 S21 C2 C3 SING Y N 3 S21 C3 C4 DOUB Y N 4 S21 C3 N13 SING N N 5 S21 C4 C5 SING Y N 6 S21 C5 C6 DOUB Y N 7 S21 C6 C7 SING N N 8 S21 C7 O8 DOUB N N 9 S21 C7 C9 SING N N 10 S21 C9 C10 SING N N 11 S21 C10 O11 DOUB N N 12 S21 C10 C12 SING N N 13 S21 C12 F1C SING N N 14 S21 C12 F2C SING N N 15 S21 C12 F3C SING N N 16 S21 N13 O1N DOUB N N 17 S21 N13 O2N SING N N 18 S21 C1 H1 SING N N 19 S21 C2 H2 SING N N 20 S21 C4 H4 SING N N 21 S21 C5 H5 SING N N 22 S21 C9 H9 SING N N 23 S21 C9 H9A SING N N 24 # 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 S21 SMILES ACDLabs 12.01 "O=[N+]([O-])c1ccc(C(=O)CC(=O)C(F)(F)F)cc1" S21 SMILES_CANONICAL CACTVS 3.370 "[O-][N+](=O)c1ccc(cc1)C(=O)CC(=O)C(F)(F)F" S21 SMILES CACTVS 3.370 "[O-][N+](=O)c1ccc(cc1)C(=O)CC(=O)C(F)(F)F" S21 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1C(=O)CC(=O)C(F)(F)F)[N+](=O)[O-]" S21 SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1C(=O)CC(=O)C(F)(F)F)[N+](=O)[O-]" S21 InChI InChI 1.03 "InChI=1S/C10H6F3NO4/c11-10(12,13)9(16)5-8(15)6-1-3-7(4-2-6)14(17)18/h1-4H,5H2" S21 InChIKey InChI 1.03 CDSAMNVLRSHLPN-UHFFFAOYSA-N # 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 S21 "SYSTEMATIC NAME" ACDLabs 12.01 "4,4,4-trifluoro-1-(4-nitrophenyl)butane-1,3-dione" S21 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4,4,4-trifluoro-1-(4-nitrophenyl)butane-1,3-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S21 "Create component" 2010-04-30 PDBJ S21 "Modify aromatic_flag" 2011-06-04 RCSB S21 "Modify descriptor" 2011-06-04 RCSB #