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        ?
##
