data_92L # _chem_comp.id 92L _chem_comp.name "2-[(4-methylsulfonyl-2-nitro-phenyl)-oxidanyl-methylidene]cyclohexane-1,3-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H13 N O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Mesotrione _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-07 _chem_comp.pdbx_modified_date 2020-06-17 _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 339.321 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _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 5YWG _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 92L C10 C1 C 0 1 Y N N 24.647 -5.175 -31.267 -2.019 1.376 0.837 C10 92L 1 92L C13 C2 C 0 1 Y N N 22.845 -4.634 -29.345 -0.407 -0.217 -0.767 C13 92L 2 92L C1 C3 C 0 1 N N N 25.069 -8.056 -26.054 3.196 -1.720 1.517 C01 92L 3 92L C2 C4 C 0 1 N N N 24.947 -9.576 -26.266 4.500 -0.958 1.766 C02 92L 4 92L C3 C5 C 0 1 N N N 23.448 -9.937 -26.299 4.970 -0.323 0.455 C03 92L 5 92L C4 C6 C 0 1 N N N 22.787 -9.130 -27.387 3.903 0.607 -0.062 C04 92L 6 92L C5 C7 C 0 1 N N N 23.385 -7.857 -27.922 2.539 0.354 0.216 C05 92L 7 92L C6 C8 C 0 1 N N N 24.566 -7.358 -27.261 2.155 -0.770 0.985 C06 92L 8 92L C7 C9 C 0 1 N N N 22.750 -7.126 -28.826 1.560 1.225 -0.273 C07 92L 9 92L C8 C10 C 0 1 Y N N 23.264 -5.917 -29.545 0.135 0.895 -0.113 C08 92L 10 92L C9 C11 C 0 1 Y N N 24.146 -6.184 -30.510 -0.685 1.692 0.693 C09 92L 11 92L C11 C12 C 0 1 Y N N 24.229 -3.910 -31.049 -2.548 0.274 0.188 C11 92L 12 92L C12 C13 C 0 1 Y N N 23.341 -3.621 -30.088 -1.743 -0.519 -0.612 C12 92L 13 92L O14 O1 O 0 1 N N N 25.119 -6.442 -27.654 0.980 -0.971 1.215 O14 92L 14 92L O15 O2 O 0 1 N N N 21.743 -9.431 -27.925 4.215 1.577 -0.720 O15 92L 15 92L O16 O3 O 0 1 N N N 21.843 -7.927 -29.564 1.922 2.365 -0.891 O16 92L 16 92L N17 N1 N 1 1 N N N 21.913 -4.293 -28.341 0.452 -1.067 -1.622 N17 92L 17 92L O18 O4 O 0 1 N N N 21.934 -3.271 -27.811 1.603 -0.738 -1.847 O18 92L 18 92L O19 O5 O -1 1 N N N 20.989 -5.237 -28.000 0.007 -2.095 -2.101 O19 92L 19 92L S20 S1 S 0 1 N N N 24.834 -2.581 -32.023 -4.254 -0.121 0.379 S20 92L 20 92L O21 O6 O 0 1 N N N 26.092 -2.866 -32.564 -4.317 -1.522 0.149 O21 92L 21 92L O22 O7 O 0 1 N N N 25.098 -1.536 -31.120 -4.602 0.431 1.642 O22 92L 22 92L C23 C14 C 0 1 N N N 23.715 -2.089 -33.312 -5.081 0.782 -0.959 C23 92L 23 92L H1 H1 H 0 1 N N N 25.374 -5.383 -32.038 -2.653 1.988 1.463 H1 92L 24 92L H2 H2 H 0 1 N N N 26.123 -7.790 -25.887 3.372 -2.513 0.790 H2 92L 25 92L H3 H3 H 0 1 N N N 24.473 -7.757 -25.180 2.846 -2.156 2.453 H3 92L 26 92L H4 H4 H 0 1 N N N 25.441 -10.108 -25.440 4.330 -0.178 2.508 H4 92L 27 92L H5 H5 H 0 1 N N N 25.420 -9.859 -27.218 5.261 -1.648 2.131 H5 92L 28 92L H6 H6 H 0 1 N N N 22.987 -9.700 -25.329 5.887 0.240 0.632 H6 92L 29 92L H7 H7 H 0 1 N N N 23.329 -11.010 -26.508 5.159 -1.105 -0.280 H7 92L 30 92L H10 H10 H 0 1 N N N 24.461 -7.202 -30.688 -0.274 2.553 1.200 H10 92L 31 92L H11 H11 H 0 1 N N N 23.029 -2.602 -29.912 -2.163 -1.377 -1.116 H11 92L 32 92L H12 H12 H 0 1 N N N 21.615 -8.698 -29.057 1.210 2.935 -1.212 H12 92L 33 92L H13 H13 H 0 1 N N N 22.729 -1.867 -32.877 -4.895 1.850 -0.846 H13 92L 34 92L H14 H14 H 0 1 N N N 24.105 -1.191 -33.813 -4.691 0.445 -1.920 H14 92L 35 92L H15 H15 H 0 1 N N N 23.618 -2.904 -34.044 -6.154 0.593 -0.916 H15 92L 36 # # 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 92L C23 S20 SING N N 1 92L O21 S20 DOUB N N 2 92L S20 O22 DOUB N N 3 92L S20 C11 SING N N 4 92L C10 C11 DOUB Y N 5 92L C10 C9 SING Y N 6 92L C11 C12 SING Y N 7 92L C9 C8 DOUB Y N 8 92L C12 C13 DOUB Y N 9 92L O16 C7 SING N N 10 92L C8 C13 SING Y N 11 92L C8 C7 SING N N 12 92L C13 N17 SING N N 13 92L C7 C5 DOUB N N 14 92L N17 O19 SING N N 15 92L N17 O18 DOUB N N 16 92L O15 C4 DOUB N N 17 92L C5 C4 SING N N 18 92L C5 C6 SING N N 19 92L O14 C6 DOUB N N 20 92L C4 C3 SING N N 21 92L C6 C1 SING N N 22 92L C3 C2 SING N N 23 92L C2 C1 SING N N 24 92L C10 H1 SING N N 25 92L C1 H2 SING N N 26 92L C1 H3 SING N N 27 92L C2 H4 SING N N 28 92L C2 H5 SING N N 29 92L C3 H6 SING N N 30 92L C3 H7 SING N N 31 92L C9 H10 SING N N 32 92L C12 H11 SING N N 33 92L O16 H12 SING N N 34 92L C23 H13 SING N N 35 92L C23 H14 SING N N 36 92L C23 H15 SING N N 37 # # 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 92L InChI InChI 1.03 "InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,18H,2-4H2,1H3" 92L InChIKey InChI 1.03 PILIZHLSOWYJPQ-UHFFFAOYSA-N 92L SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)c1ccc([C](O)=[C]2C(=O)C[CH2]CC2=O)c(c1)[N+]([O-])=O" 92L SMILES CACTVS 3.385 "C[S](=O)(=O)c1ccc([C](O)=[C]2C(=O)C[CH2]CC2=O)c(c1)[N+]([O-])=O" 92L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])C(=C2C(=O)CCCC2=O)O" 92L SMILES "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])C(=C2C(=O)CCCC2=O)O" # _pdbx_chem_comp_identifier.comp_id 92L _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2-[(4-methylsulfonyl-2-nitro-phenyl)-oxidanyl-methylidene]cyclohexane-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 92L "Create component" 2017-12-07 PDBJ 92L "Initial release" 2019-01-16 RCSB 92L "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 92L _pdbx_chem_comp_synonyms.name Mesotrione _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##