data_QE5
#

_chem_comp.id                                   QE5
_chem_comp.name                                 "2-[(3,4-dimethylphenyl)sulfonylamino]-5-fluoranyl-benzoic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H14 F N O4 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-06-10
_chem_comp.pdbx_modified_date                   2021-06-18
_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                       323.339
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QE5
_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       6ZBZ
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
QE5  CAB  C1   C  0  1  N  N  N  -33.721  -30.205  -15.096   2.814   2.968  -0.525  CAB  QE5   1  
QE5  CAQ  C2   C  0  1  Y  N  N  -33.583  -29.363  -16.368   2.687   1.550  -0.031  CAQ  QE5   2  
QE5  CAL  C3   C  0  1  Y  N  N  -32.683  -28.305  -16.398   1.887   0.650  -0.710  CAL  QE5   3  
QE5  CAP  C4   C  0  1  Y  N  N  -34.352  -29.650  -17.491   3.373   1.149   1.100  CAP  QE5   4  
QE5  CAA  C5   C  0  1  N  N  N  -35.349  -30.810  -17.468   4.249   2.128   1.837  CAA  QE5   5  
QE5  CAH  C6   C  0  1  Y  N  N  -34.223  -28.877  -18.640   3.256  -0.152   1.554  CAH  QE5   6  
QE5  CAK  C7   C  0  1  Y  N  N  -33.322  -27.820  -18.670   2.453  -1.051   0.877  CAK  QE5   7  
QE5  CAT  C8   C  0  1  Y  N  N  -32.560  -27.529  -17.545   1.770  -0.650  -0.256  CAT  QE5   8  
QE5  SAV  S1   S  0  1  N  N  N  -31.419  -26.209  -17.579   0.746  -1.796  -1.119  SAV  QE5   9  
QE5  OAD  O1   O  0  1  N  N  N  -30.106  -26.682  -17.029   0.644  -1.317  -2.453  OAD  QE5  10  
QE5  OAE  O2   O  0  1  N  N  N  -31.228  -25.748  -18.992   1.231  -3.091  -0.793  OAE  QE5  11  
QE5  NAN  N1   N  0  1  N  N  N  -31.973  -24.978  -16.659  -0.771  -1.686  -0.465  NAN  QE5  12  
QE5  CAS  C9   C  0  1  Y  N  N  -33.165  -24.426  -16.882  -1.459  -0.479  -0.504  CAS  QE5  13  
QE5  CAJ  C10  C  0  1  Y  N  N  -33.444  -23.835  -18.111  -1.331   0.362  -1.602  CAJ  QE5  14  
QE5  CAI  C11  C  0  1  Y  N  N  -34.677  -23.231  -18.333  -2.014   1.560  -1.640  CAI  QE5  15  
QE5  CAR  C12  C  0  1  Y  N  N  -35.625  -23.193  -17.317  -2.834   1.935  -0.585  CAR  QE5  16  
QE5  FAG  F1   F  0  1  N  N  N  -36.822  -22.609  -17.525  -3.498   3.110  -0.634  FAG  QE5  17  
QE5  CAM  C13  C  0  1  Y  N  N  -35.342  -23.766  -16.085  -2.974   1.113   0.514  CAM  QE5  18  
QE5  CAU  C14  C  0  1  Y  N  N  -34.113  -24.376  -15.862  -2.291  -0.106   0.563  CAU  QE5  19  
QE5  CAO  C15  C  0  1  N  N  N  -33.825  -24.999  -14.493  -2.441  -0.992   1.730  CAO  QE5  20  
QE5  OAF  O3   O  0  1  N  N  N  -34.803  -25.265  -13.763  -3.241  -0.631   2.753  OAF  QE5  21  
QE5  OAC  O4   O  0  1  N  N  N  -32.633  -25.172  -14.162  -1.842  -2.049   1.771  OAC  QE5  22  
QE5  H1   H1   H  0  1  N  N  N  -33.014  -31.047  -15.134   2.042   3.585  -0.065  H1   QE5  23  
QE5  H2   H2   H  0  1  N  N  N  -33.501  -29.581  -14.218   3.797   3.358  -0.261  H2   QE5  24  
QE5  H3   H3   H  0  1  N  N  N  -34.748  -30.592  -15.022   2.695   2.987  -1.609  H3   QE5  25  
QE5  H4   H4   H  0  1  N  N  N  -32.079  -28.085  -15.530   1.354   0.963  -1.596  H4   QE5  26  
QE5  H5   H5   H  0  1  N  N  N  -34.850  -31.730  -17.808   3.661   2.640   2.599  H5   QE5  27  
QE5  H6   H6   H  0  1  N  N  N  -35.722  -30.952  -16.443   5.072   1.594   2.312  H6   QE5  28  
QE5  H7   H7   H  0  1  N  N  N  -36.192  -30.582  -18.137   4.649   2.859   1.134  H7   QE5  29  
QE5  H8   H8   H  0  1  N  N  N  -34.824  -29.099  -19.510   3.792  -0.466   2.437  H8   QE5  30  
QE5  H9   H9   H  0  1  N  N  N  -33.214  -27.226  -19.565   2.362  -2.066   1.232  H9   QE5  31  
QE5  H10  H10  H  0  1  N  N  N  -31.989  -25.314  -15.717  -1.180  -2.464  -0.054  H10  QE5  32  
QE5  H11  H11  H  0  1  N  N  N  -32.701  -23.846  -18.895  -0.695   0.078  -2.428  H11  QE5  33  
QE5  H12  H12  H  0  1  N  N  N  -34.898  -22.792  -19.295  -1.910   2.211  -2.496  H12  QE5  34  
QE5  H13  H13  H  0  1  N  N  N  -36.079  -23.738  -15.297  -3.613   1.408   1.332  H13  QE5  35  
QE5  H14  H14  H  0  1  N  N  N  -34.495  -25.612  -12.934  -3.307  -1.245   3.497  H14  QE5  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
QE5  OAE  SAV  DOUB  N  N   1  
QE5  CAK  CAH  DOUB  Y  N   2  
QE5  CAK  CAT  SING  Y  N   3  
QE5  CAH  CAP  SING  Y  N   4  
QE5  CAI  CAJ  DOUB  Y  N   5  
QE5  CAI  CAR  SING  Y  N   6  
QE5  CAJ  CAS  SING  Y  N   7  
QE5  SAV  CAT  SING  N  N   8  
QE5  SAV  OAD  DOUB  N  N   9  
QE5  SAV  NAN  SING  N  N  10  
QE5  CAT  CAL  DOUB  Y  N  11  
QE5  FAG  CAR  SING  N  N  12  
QE5  CAP  CAA  SING  N  N  13  
QE5  CAP  CAQ  DOUB  Y  N  14  
QE5  CAR  CAM  DOUB  Y  N  15  
QE5  CAS  NAN  SING  N  N  16  
QE5  CAS  CAU  DOUB  Y  N  17  
QE5  CAL  CAQ  SING  Y  N  18  
QE5  CAQ  CAB  SING  N  N  19  
QE5  CAM  CAU  SING  Y  N  20  
QE5  CAU  CAO  SING  N  N  21  
QE5  CAO  OAC  DOUB  N  N  22  
QE5  CAO  OAF  SING  N  N  23  
QE5  CAB  H1   SING  N  N  24  
QE5  CAB  H2   SING  N  N  25  
QE5  CAB  H3   SING  N  N  26  
QE5  CAL  H4   SING  N  N  27  
QE5  CAA  H5   SING  N  N  28  
QE5  CAA  H6   SING  N  N  29  
QE5  CAA  H7   SING  N  N  30  
QE5  CAH  H8   SING  N  N  31  
QE5  CAK  H9   SING  N  N  32  
QE5  NAN  H10  SING  N  N  33  
QE5  CAJ  H11  SING  N  N  34  
QE5  CAI  H12  SING  N  N  35  
QE5  CAM  H13  SING  N  N  36  
QE5  OAF  H14  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
QE5  InChI             InChI                 1.03   "InChI=1S/C15H14FNO4S/c1-9-3-5-12(7-10(9)2)22(20,21)17-14-6-4-11(16)8-13(14)15(18)19/h3-8,17H,1-2H3,(H,18,19)"  
QE5  InChIKey          InChI                 1.03   FDKADOFRLAUJSY-UHFFFAOYSA-N  
QE5  SMILES_CANONICAL  CACTVS                3.385  "Cc1ccc(cc1C)[S](=O)(=O)Nc2ccc(F)cc2C(O)=O"  
QE5  SMILES            CACTVS                3.385  "Cc1ccc(cc1C)[S](=O)(=O)Nc2ccc(F)cc2C(O)=O"  
QE5  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1ccc(cc1C)S(=O)(=O)Nc2ccc(cc2C(=O)O)F"  
QE5  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1ccc(cc1C)S(=O)(=O)Nc2ccc(cc2C(=O)O)F"  
#
_pdbx_chem_comp_identifier.comp_id          QE5
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "2-[(3,4-dimethylphenyl)sulfonylamino]-5-fluoranyl-benzoic acid"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
QE5  "Create component"  2020-06-10  PDBE  
QE5  "Initial release"   2021-06-23  RCSB  
##
