data_RCX # _chem_comp.id RCX _chem_comp.name Rofecoxib _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C17 H14 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Vioxx _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-21 _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 314.356 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RCX _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 5KIR _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 RCX C1 C1 C 0 1 N N N 23.742 2.827 32.555 2.594 -0.594 -0.013 C1 RCX 1 RCX C2 C2 C 0 1 N N N 22.903 1.655 32.567 1.531 -1.444 0.042 C2 RCX 2 RCX C3 C3 C 0 1 N N N 22.346 1.556 31.281 2.101 -2.842 0.090 C3 RCX 3 RCX C4 C4 C 0 1 N N N 23.621 3.324 31.238 3.832 -1.380 -0.009 C4 RCX 4 RCX O5 O1 O 0 1 N N N 22.797 2.549 30.537 3.547 -2.693 0.056 O5 RCX 5 RCX O6 O2 O 0 1 N N N 24.274 4.457 30.730 4.954 -0.912 -0.052 O6 RCX 6 RCX C7 C5 C 0 1 Y N N 24.605 3.435 33.705 2.512 0.883 -0.073 C7 RCX 7 RCX C8 C6 C 0 1 Y N N 24.089 3.588 34.989 3.003 1.655 0.980 C8 RCX 8 RCX C9 C7 C 0 1 Y N N 24.876 4.156 36.017 2.924 3.032 0.918 C9 RCX 9 RCX C10 C8 C 0 1 Y N N 26.176 4.579 35.767 2.359 3.646 -0.185 C10 RCX 10 RCX C11 C9 C 0 1 Y N N 26.695 4.435 34.486 1.870 2.886 -1.233 C11 RCX 11 RCX C12 C10 C 0 1 Y N N 25.909 3.868 33.463 1.950 1.509 -1.186 C12 RCX 12 RCX C13 C11 C 0 1 Y N N 22.606 0.709 33.696 0.110 -1.073 0.054 C13 RCX 13 RCX C14 C12 C 0 1 Y N N 23.572 0.278 34.600 -0.420 -0.352 1.130 C14 RCX 14 RCX C15 C13 C 0 1 Y N N 23.212 -0.608 35.615 -1.755 -0.008 1.133 C15 RCX 15 RCX C16 C14 C 0 1 Y N N 21.898 -1.047 35.715 -2.571 -0.374 0.077 C16 RCX 16 RCX C17 C15 C 0 1 Y N N 20.947 -0.613 34.801 -2.055 -1.088 -0.991 C17 RCX 17 RCX C18 C16 C 0 1 Y N N 21.307 0.259 33.791 -0.721 -1.435 -1.013 C18 RCX 18 RCX S19 S1 S 0 1 N N N 21.350 -2.169 36.978 -4.276 0.071 0.091 S19 RCX 19 RCX O20 O3 O 0 1 N N N 21.599 -3.597 36.543 -4.902 -0.915 -0.718 O20 RCX 20 RCX O21 O4 O 0 1 N N N 19.869 -1.924 37.189 -4.593 0.197 1.470 O21 RCX 21 RCX C22 C17 C 0 1 N N N 22.201 -1.886 38.521 -4.328 1.690 -0.725 C22 RCX 22 RCX H2 H2 H 0 1 N N N 21.250 1.615 31.349 1.797 -3.340 1.010 H2 RCX 23 RCX H3 H3 H 0 1 N N N 23.079 3.270 35.202 3.443 1.177 1.842 H3 RCX 24 RCX H4 H4 H 0 1 N N N 24.462 4.262 37.009 3.303 3.630 1.733 H4 RCX 25 RCX H5 H5 H 0 1 N N N 26.773 5.013 36.556 2.299 4.723 -0.229 H5 RCX 26 RCX H6 H6 H 0 1 N N N 27.703 4.758 34.274 1.430 3.371 -2.092 H6 RCX 27 RCX H7 H7 H 0 1 N N N 26.325 3.767 32.471 1.572 0.917 -2.006 H7 RCX 28 RCX H8 H8 H 0 1 N N N 24.591 0.626 34.516 0.215 -0.065 1.956 H8 RCX 29 RCX H9 H9 H 0 1 N N N 23.953 -0.952 36.321 -2.166 0.549 1.963 H9 RCX 30 RCX H10 H10 H 0 1 N N N 19.926 -0.957 34.879 -2.698 -1.370 -1.811 H10 RCX 31 RCX H11 H11 H 0 1 N N N 20.569 0.588 33.075 -0.319 -1.989 -1.849 H11 RCX 32 RCX H12 H12 H 0 1 N N N 21.837 -2.597 39.277 -3.940 1.599 -1.740 H12 RCX 33 RCX H13 H13 H 0 1 N N N 23.282 -2.028 38.375 -5.357 2.046 -0.761 H13 RCX 34 RCX H14 H14 H 0 1 N N N 22.009 -0.858 38.862 -3.718 2.399 -0.165 H14 RCX 35 RCX H1 H1 H 0 1 N N N 22.634 0.596 30.828 1.763 -3.414 -0.774 H1 RCX 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 RCX O5 C4 SING N N 1 RCX O5 C3 SING N N 2 RCX O6 C4 DOUB N N 3 RCX C4 C1 SING N N 4 RCX C3 C2 SING N N 5 RCX C1 C2 DOUB N N 6 RCX C1 C7 SING N N 7 RCX C2 C13 SING N N 8 RCX C12 C7 DOUB Y N 9 RCX C12 C11 SING Y N 10 RCX C13 C18 DOUB Y N 11 RCX C13 C14 SING Y N 12 RCX C7 C8 SING Y N 13 RCX C18 C17 SING Y N 14 RCX C11 C10 DOUB Y N 15 RCX C14 C15 DOUB Y N 16 RCX C17 C16 DOUB Y N 17 RCX C8 C9 DOUB Y N 18 RCX C15 C16 SING Y N 19 RCX C16 S19 SING N N 20 RCX C10 C9 SING Y N 21 RCX O20 S19 DOUB N N 22 RCX S19 O21 DOUB N N 23 RCX S19 C22 SING N N 24 RCX C3 H2 SING N N 25 RCX C8 H3 SING N N 26 RCX C9 H4 SING N N 27 RCX C10 H5 SING N N 28 RCX C11 H6 SING N N 29 RCX C12 H7 SING N N 30 RCX C14 H8 SING N N 31 RCX C15 H9 SING N N 32 RCX C17 H10 SING N N 33 RCX C18 H11 SING N N 34 RCX C22 H12 SING N N 35 RCX C22 H13 SING N N 36 RCX C22 H14 SING N N 37 RCX C3 H1 SING N N 38 # # 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 RCX InChI InChI 1.03 "InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3" RCX InChIKey InChI 1.03 RZJQGNCSTQAWON-UHFFFAOYSA-N RCX SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)c1ccc(cc1)C2=C(C(=O)OC2)c3ccccc3" RCX SMILES CACTVS 3.385 "C[S](=O)(=O)c1ccc(cc1)C2=C(C(=O)OC2)c3ccccc3" RCX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CS(=O)(=O)c1ccc(cc1)C2=C(C(=O)OC2)c3ccccc3" RCX SMILES "OpenEye OEToolkits" 2.0.5 "CS(=O)(=O)c1ccc(cc1)C2=C(C(=O)OC2)c3ccccc3" # _pdbx_chem_comp_identifier.comp_id RCX _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.5 _pdbx_chem_comp_identifier.identifier "3-(4-methylsulfonylphenyl)-4-phenyl-2~{H}-furan-5-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RCX "Create component" 2016-06-21 RCSB RCX "Initial release" 2016-09-28 RCSB RCX "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id RCX _pdbx_chem_comp_synonyms.name Vioxx _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##