data_QYA
#

_chem_comp.id                                   QYA
_chem_comp.name                                 "2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-(4-sulfamoylphenyl)acetamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H12 N4 O5 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-01-15
_chem_comp.pdbx_modified_date                   2020-03-06
_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                       324.312
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QYA
_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       6VJ3
_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
QYA  C12   C1   C  0  1  N  N  N  14.820   8.766  10.836   4.085   0.352  -1.401  C12   QYA   1  
QYA  C14   C2   C  0  1  N  N  N  13.648   8.051   8.919   5.621   1.269   0.176  C14   QYA   2  
QYA  C16   C3   C  0  1  N  N  N  15.370   6.782   9.773   4.260  -0.533   0.776  C16   QYA   3  
QYA  C01   C4   C  0  1  Y  N  N  14.913   3.143  15.411  -2.524   0.765  -0.451  C01   QYA   4  
QYA  C02   C5   C  0  1  Y  N  N  15.266   4.258  14.672  -1.277   0.210  -0.662  C02   QYA   5  
QYA  C03   C6   C  0  1  Y  N  N  16.584   4.453  14.310  -1.065  -1.137  -0.403  C03   QYA   6  
QYA  C04   C7   C  0  1  Y  N  N  17.542   3.514  14.679  -2.109  -1.923   0.069  C04   QYA   7  
QYA  C05   C8   C  0  1  Y  N  N  17.189   2.401  15.437  -3.353  -1.362   0.278  C05   QYA   8  
QYA  C06   C9   C  0  1  Y  N  N  15.861   2.208  15.796  -3.561  -0.020   0.018  C06   QYA   9  
QYA  C08   C10  C  0  1  N  N  N  16.089   6.311  12.620   1.308  -0.967  -0.413  C08   QYA  10  
QYA  C09   C11  C  0  1  N  N  N  16.605   7.444  11.734   2.661  -1.535  -0.756  C09   QYA  11  
QYA  C13   C12  C  0  1  N  N  N  13.827   8.985   9.906   5.037   1.265  -1.114  C13   QYA  12  
QYA  N07   N1   N  0  1  N  N  N  17.011   5.586  13.491   0.197  -1.702  -0.616  N07   QYA  13  
QYA  N11   N2   N  0  1  N  N  N  15.573   7.675  10.745   3.698  -0.548  -0.445  N11   QYA  14  
QYA  N15   N3   N  0  1  N  N  N  14.416   6.994   8.883   5.216   0.362   1.088  N15   QYA  15  
QYA  N22   N4   N  0  1  N  N  N  15.839  -0.643  16.066  -6.003   0.547  -1.118  N22   QYA  16  
QYA  O10   O1   O  0  1  N  N  N  14.928   6.062  12.559   1.219   0.153   0.045  O10   QYA  17  
QYA  O17   O2   O  0  1  N  N  N  16.043   5.808   9.696   3.901  -1.341   1.611  O17   QYA  18  
QYA  O18   O3   O  0  1  N  N  N  12.806   8.197   8.102   6.482   2.082   0.458  O18   QYA  19  
QYA  O20   O4   O  0  1  N  N  N  13.801   0.882  16.709  -5.801  -0.135   1.245  O20   QYA  20  
QYA  O21   O5   O  0  1  N  N  N  15.730   0.938  18.140  -4.935   2.084   0.490  O21   QYA  21  
QYA  S19   S1   S  0  1  N  N  N  15.261   0.785  16.766  -5.149   0.693   0.293  S19   QYA  22  
QYA  H121  H1   H  0  0  N  N  N  14.985   9.476  11.633   3.628   0.334  -2.380  H121  QYA  23  
QYA  H011  H2   H  0  0  N  N  N  13.880   2.999  15.693  -2.688   1.814  -0.649  H011  QYA  24  
QYA  H021  H3   H  0  0  N  N  N  14.512   4.974  14.379  -0.468   0.824  -1.030  H021  QYA  25  
QYA  H041  H4   H  0  0  N  N  N  18.569   3.650  14.374  -1.947  -2.971   0.272  H041  QYA  26  
QYA  H051  H5   H  0  0  N  N  N  17.943   1.692  15.744  -4.166  -1.973   0.644  H051  QYA  27  
QYA  H092  H6   H  0  0  N  N  N  17.545   7.149  11.245   2.834  -2.439  -0.172  H092  QYA  28  
QYA  H091  H7   H  0  0  N  N  N  16.772   8.352  12.332   2.695  -1.776  -1.818  H091  QYA  29  
QYA  H131  H8   H  0  0  N  N  N  13.207   9.868   9.954   5.349   1.983  -1.858  H131  QYA  30  
QYA  H071  H9   H  0  0  N  N  N  17.968   5.875  13.528   0.273  -2.624  -0.909  H071  QYA  31  
QYA  H1    H10  H  0  1  N  N  N  14.277   6.322   8.156   5.611   0.358   1.974  H1    QYA  32  
QYA  H221  H11  H  0  0  N  N  N  15.514  -1.428  16.593  -5.595   0.125  -1.890  H221  QYA  33  
QYA  H222  H12  H  0  0  N  N  N  15.506  -0.712  15.126  -6.911   0.883  -1.173  H222  QYA  34  
#   #
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
QYA  O18  C14   DOUB  N  N   1  
QYA  N15  C14   SING  N  N   2  
QYA  N15  C16   SING  N  N   3  
QYA  C14  C13   SING  N  N   4  
QYA  O17  C16   DOUB  N  N   5  
QYA  C16  N11   SING  N  N   6  
QYA  C13  C12   DOUB  N  N   7  
QYA  N11  C12   SING  N  N   8  
QYA  N11  C09   SING  N  N   9  
QYA  C09  C08   SING  N  N  10  
QYA  O10  C08   DOUB  N  N  11  
QYA  C08  N07   SING  N  N  12  
QYA  N07  C03   SING  N  N  13  
QYA  C03  C02   DOUB  Y  N  14  
QYA  C03  C04   SING  Y  N  15  
QYA  C02  C01   SING  Y  N  16  
QYA  C04  C05   DOUB  Y  N  17  
QYA  C01  C06   DOUB  Y  N  18  
QYA  C05  C06   SING  Y  N  19  
QYA  C06  S19   SING  N  N  20  
QYA  N22  S19   SING  N  N  21  
QYA  O20  S19   DOUB  N  N  22  
QYA  S19  O21   DOUB  N  N  23  
QYA  C12  H121  SING  N  N  24  
QYA  C01  H011  SING  N  N  25  
QYA  C02  H021  SING  N  N  26  
QYA  C04  H041  SING  N  N  27  
QYA  C05  H051  SING  N  N  28  
QYA  C09  H092  SING  N  N  29  
QYA  C09  H091  SING  N  N  30  
QYA  C13  H131  SING  N  N  31  
QYA  N07  H071  SING  N  N  32  
QYA  N15  H1    SING  N  N  33  
QYA  N22  H221  SING  N  N  34  
QYA  N22  H222  SING  N  N  35  
#   #
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
QYA  SMILES            ACDLabs               12.01  "C1=CC(NC(N1CC(Nc2ccc(cc2)S(N)(=O)=O)=O)=O)=O"  
QYA  InChI             InChI                 1.03   "InChI=1S/C12H12N4O5S/c13-22(20,21)9-3-1-8(2-4-9)14-11(18)7-16-6-5-10(17)15-12(16)19/h1-6H,7H2,(H,14,18)(H2,13,20,21)(H,15,17,19)"  
QYA  InChIKey          InChI                 1.03   FIFNUJTXJIFDBS-UHFFFAOYSA-N  
QYA  SMILES_CANONICAL  CACTVS                3.385  "N[S](=O)(=O)c1ccc(NC(=O)CN2C=CC(=O)NC2=O)cc1"  
QYA  SMILES            CACTVS                3.385  "N[S](=O)(=O)c1ccc(NC(=O)CN2C=CC(=O)NC2=O)cc1"  
QYA  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1NC(=O)CN2C=CC(=O)NC2=O)S(=O)(=O)N"  
QYA  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1NC(=O)CN2C=CC(=O)NC2=O)S(=O)(=O)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
QYA  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-(4-sulfamoylphenyl)acetamide"  
QYA  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-~{N}-(4-sulfamoylphenyl)ethanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
QYA  "Create component"  2020-01-15  RCSB  
QYA  "Initial release"   2020-03-11  RCSB  
##
