data_8DE
#

_chem_comp.id                                   8DE
_chem_comp.name                                 "2,2-diphenyl-~{N}-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]ethanamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C23 H19 N3 O3 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-12-08
_chem_comp.pdbx_modified_date                   2022-04-01
_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                       449.545
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    8DE
_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       7W7F
_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
8DE  C01  C1   C  0  1  Y  N  N  100.981  140.752  144.496  -5.715   2.355   1.396  C01  8DE   1  
8DE  C03  C2   C  0  1  Y  N  N  101.683  143.115  144.542  -5.401  -0.006   0.773  C03  8DE   2  
8DE  C08  C3   C  0  1  Y  N  N  101.081  144.619  147.676  -2.532  -0.788  -0.627  C08  8DE   3  
8DE  C09  C4   C  0  1  Y  N  N  100.148  145.823  147.725  -1.590  -1.661  -0.114  C09  8DE   4  
8DE  C10  C5   C  0  1  Y  N  N   98.888  145.770  148.581  -0.337  -1.199   0.238  C10  8DE   5  
8DE  C11  C6   C  0  1  Y  N  N   98.567  144.528  149.413  -0.023   0.144   0.077  C11  8DE   6  
8DE  C13  C7   C  0  1  N  N  N   96.641  145.622  150.758   2.305  -0.218   0.409  C13  8DE   7  
8DE  C15  C8   C  0  1  N  N  N   95.365  145.389  151.565   3.649   0.259   0.895  C15  8DE   8  
8DE  C16  C9   C  0  1  Y  N  N   94.770  146.757  151.925   4.655  -0.855   0.764  C16  8DE   9  
8DE  C17  C10  C  0  1  Y  N  N   95.011  147.343  153.316   5.419  -1.229   1.854  C17  8DE  10  
8DE  C18  C11  C  0  1  Y  N  N   94.427  148.706  153.687   6.342  -2.251   1.733  C18  8DE  11  
8DE  C19  C12  C  0  1  Y  N  N   93.602  149.486  152.667   6.500  -2.900   0.523  C19  8DE  12  
8DE  C20  C13  C  0  1  Y  N  N   93.362  148.902  151.274   5.736  -2.527  -0.567  C20  8DE  13  
8DE  C21  C14  C  0  1  Y  N  N   93.946  147.538  150.906   4.810  -1.508  -0.445  C21  8DE  14  
8DE  C22  C15  C  0  1  Y  N  N   94.413  144.586  150.675   4.094   1.437   0.067  C22  8DE  15  
8DE  C23  C16  C  0  1  Y  N  N   93.443  143.589  151.290   4.478   2.612   0.686  C23  8DE  16  
8DE  C24  C17  C  0  1  Y  N  N   92.505  142.785  150.394   4.886   3.692  -0.073  C24  8DE  17  
8DE  C25  C18  C  0  1  Y  N  N   92.538  142.969  148.880   4.910   3.598  -1.452  C25  8DE  18  
8DE  C26  C19  C  0  1  Y  N  N   93.512  143.962  148.260   4.526   2.424  -2.072  C26  8DE  19  
8DE  C27  C20  C  0  1  Y  N  N   94.449  144.765  149.156   4.122   1.341  -1.312  C27  8DE  20  
8DE  C28  C21  C  0  1  Y  N  N   99.502  143.324  149.357  -0.970   1.018  -0.439  C28  8DE  21  
8DE  C29  C22  C  0  1  Y  N  N  100.762  143.370  148.492  -2.222   0.550  -0.789  C29  8DE  22  
8DE  C31  C23  C  0  1  Y  N  N  100.867  141.292  143.166  -6.334   1.463   2.169  C31  8DE  23  
8DE  N04  N1   N  0  1  N  N  N  102.160  144.410  145.002  -5.096  -1.255   0.255  N04  8DE  24  
8DE  N12  N2   N  0  1  N  N  N   97.355  144.462  150.225   1.245   0.615   0.433  N12  8DE  25  
8DE  N30  N3   N  0  1  Y  N  N  101.316  142.796  143.208  -6.148   0.204   1.812  N30  8DE  26  
8DE  O06  O1   O  0  1  N  N  N  103.580  143.743  147.102  -4.639  -0.465  -2.038  O06  8DE  27  
8DE  O07  O2   O  0  1  N  N  N  103.299  145.947  146.824  -3.978  -2.772  -1.339  O07  8DE  28  
8DE  O14  O3   O  0  1  N  N  N   97.014  146.731  150.585   2.176  -1.351  -0.003  O14  8DE  29  
8DE  S02  S1   S  0  1  Y  N  N  101.489  141.850  145.401  -4.847   1.480   0.137  S02  8DE  30  
8DE  S05  S2   S  0  1  N  N  N  102.571  144.690  146.643  -4.127  -1.382  -1.082  S05  8DE  31  
8DE  H1   H1   H  0  1  N  N  N  100.745  139.741  144.794  -5.745   3.428   1.517  H1   8DE  32  
8DE  H3   H3   H  0  1  N  N  N  100.379  146.711  147.155  -1.835  -2.705   0.012  H3   8DE  33  
8DE  H4   H4   H  0  1  N  N  N   98.217  146.616  148.600   0.398  -1.882   0.640  H4   8DE  34  
8DE  H5   H5   H  0  1  N  N  N   95.594  144.824  152.481   3.573   0.558   1.941  H5   8DE  35  
8DE  H6   H6   H  0  1  N  N  N   95.595  146.793  154.038   5.295  -0.722   2.799  H6   8DE  36  
8DE  H7   H7   H  0  1  N  N  N   94.598  149.117  154.671   6.939  -2.542   2.584  H7   8DE  37  
8DE  H8   H8   H  0  1  N  N  N   93.188  150.449  152.928   7.222  -3.698   0.429  H8   8DE  38  
8DE  H9   H9   H  0  1  N  N  N   92.780  149.453  150.550   5.860  -3.034  -1.512  H9   8DE  39  
8DE  H10  H10  H  0  1  N  N  N   93.775  147.126  149.922   4.210  -1.219  -1.295  H10  8DE  40  
8DE  H11  H11  H  0  1  N  N  N   93.418  143.450  152.361   4.460   2.685   1.764  H11  8DE  41  
8DE  H12  H12  H  0  1  N  N  N   91.814  142.082  150.834   5.186   4.610   0.411  H12  8DE  42  
8DE  H13  H13  H  0  1  N  N  N   91.873  142.397  148.250   5.227   4.443  -2.046  H13  8DE  43  
8DE  H14  H14  H  0  1  N  N  N   93.539  144.097  147.189   4.544   2.350  -3.149  H14  8DE  44  
8DE  H15  H15  H  0  1  N  N  N   95.143  145.465  148.715   3.826   0.422  -1.795  H15  8DE  45  
8DE  H16  H16  H  0  1  N  N  N   99.274  142.437  149.930  -0.729   2.063  -0.566  H16  8DE  46  
8DE  H17  H17  H  0  1  N  N  N  101.426  142.519  148.459  -2.959   1.230  -1.191  H17  8DE  47  
8DE  H18  H18  H  0  1  N  N  N  100.531  140.755  142.291  -6.938   1.746   3.018  H18  8DE  48  
8DE  H19  H19  H  0  1  N  N  N   96.986  143.556  150.432   1.362   1.541   0.697  H19  8DE  49  
8DE  H2   H2   H  0  1  N  N  N  102.981  144.613  144.468  -5.451  -2.054   0.674  H2   8DE  50  
#   #
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
8DE  C01  C31  DOUB  Y  N   1  
8DE  C01  S02  SING  Y  N   2  
8DE  C03  N04  SING  N  N   3  
8DE  C03  N30  DOUB  Y  N   4  
8DE  C03  S02  SING  Y  N   5  
8DE  C08  C09  DOUB  Y  N   6  
8DE  C08  C29  SING  Y  N   7  
8DE  C08  S05  SING  N  N   8  
8DE  C09  C10  SING  Y  N   9  
8DE  C10  C11  DOUB  Y  N  10  
8DE  C11  C28  SING  Y  N  11  
8DE  C11  N12  SING  N  N  12  
8DE  C13  C15  SING  N  N  13  
8DE  C13  N12  SING  N  N  14  
8DE  C13  O14  DOUB  N  N  15  
8DE  C15  C16  SING  N  N  16  
8DE  C15  C22  SING  N  N  17  
8DE  C16  C17  DOUB  Y  N  18  
8DE  C16  C21  SING  Y  N  19  
8DE  C17  C18  SING  Y  N  20  
8DE  C18  C19  DOUB  Y  N  21  
8DE  C19  C20  SING  Y  N  22  
8DE  C20  C21  DOUB  Y  N  23  
8DE  C22  C23  DOUB  Y  N  24  
8DE  C22  C27  SING  Y  N  25  
8DE  C23  C24  SING  Y  N  26  
8DE  C24  C25  DOUB  Y  N  27  
8DE  C25  C26  SING  Y  N  28  
8DE  C26  C27  DOUB  Y  N  29  
8DE  C28  C29  DOUB  Y  N  30  
8DE  C31  N30  SING  Y  N  31  
8DE  N04  S05  SING  N  N  32  
8DE  O06  S05  DOUB  N  N  33  
8DE  O07  S05  DOUB  N  N  34  
8DE  C01  H1   SING  N  N  35  
8DE  C09  H3   SING  N  N  36  
8DE  C10  H4   SING  N  N  37  
8DE  C15  H5   SING  N  N  38  
8DE  C17  H6   SING  N  N  39  
8DE  C18  H7   SING  N  N  40  
8DE  C19  H8   SING  N  N  41  
8DE  C20  H9   SING  N  N  42  
8DE  C21  H10  SING  N  N  43  
8DE  C23  H11  SING  N  N  44  
8DE  C24  H12  SING  N  N  45  
8DE  C25  H13  SING  N  N  46  
8DE  C26  H14  SING  N  N  47  
8DE  C27  H15  SING  N  N  48  
8DE  C28  H16  SING  N  N  49  
8DE  C29  H17  SING  N  N  50  
8DE  C31  H18  SING  N  N  51  
8DE  N12  H19  SING  N  N  52  
8DE  N04  H2   SING  N  N  53  
#   #
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
8DE  InChI             InChI                 1.03   "InChI=1S/C23H19N3O3S2/c27-22(21(17-7-3-1-4-8-17)18-9-5-2-6-10-18)25-19-11-13-20(14-12-19)31(28,29)26-23-24-15-16-30-23/h1-16,21H,(H,24,26)(H,25,27)"  
8DE  InChIKey          InChI                 1.03   URSQNPPONHUJDL-UHFFFAOYSA-N  
8DE  SMILES_CANONICAL  CACTVS                3.385  "O=C(Nc1ccc(cc1)[S](=O)(=O)Nc2sccn2)C(c3ccccc3)c4ccccc4"  
8DE  SMILES            CACTVS                3.385  "O=C(Nc1ccc(cc1)[S](=O)(=O)Nc2sccn2)C(c3ccccc3)c4ccccc4"  
8DE  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)C(c2ccccc2)C(=O)Nc3ccc(cc3)S(=O)(=O)Nc4nccs4"  
8DE  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)C(c2ccccc2)C(=O)Nc3ccc(cc3)S(=O)(=O)Nc4nccs4"  
#
_pdbx_chem_comp_identifier.comp_id          8DE
_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       "2,2-diphenyl-~{N}-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]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
8DE  "Create component"  2021-12-08  PDBJ  
8DE  "Initial release"   2022-04-06  RCSB  
##
