data_URH
#

_chem_comp.id                                   URH
_chem_comp.name                                 "~{N}-[[4-(phenylcarbonyl)phenyl]methyl]-4-sulfamoyl-benzamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H18 N2 O4 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-03-10
_chem_comp.pdbx_modified_date                   2022-03-11
_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                       394.444
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    URH
_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       7NTB
_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
URH  N1   N1   N  0  1  N  N  N  -5.399  -0.540  16.182  -6.802  -2.319  -1.244  N1   URH   1  
URH  C2   C1   C  0  1  Y  N  N  -3.958   2.196  15.555  -5.398   0.843  -0.460  C2   URH   2  
URH  O2   O1   O  0  1  N  N  N  -5.392   0.882  18.151  -7.742  -0.674   0.336  O2   URH   3  
URH  C4   C2   C  0  1  Y  N  N  -4.315   4.347  14.444  -3.032   1.227  -0.298  C4   URH   4  
URH  C5   C3   C  0  1  Y  N  N  -5.675   4.298  14.836  -2.857  -0.076   0.170  C5   URH   5  
URH  C6   C4   C  0  1  Y  N  N  -6.170   3.209  15.573  -3.951  -0.904   0.323  C6   URH   6  
URH  S1   S1   S  0  1  N  N  N  -5.956   0.794  16.831  -6.607  -1.515   0.190  S1   URH   7  
URH  O1   O2   O  0  1  N  N  N  -7.386   0.827  16.685  -6.235  -2.493   1.151  O1   URH   8  
URH  C1   C5   C  0  1  Y  N  N  -5.312   2.168  15.924  -5.217  -0.447   0.004  C1   URH   9  
URH  C3   C6   C  0  1  Y  N  N  -3.458   3.293  14.808  -4.314   1.683  -0.613  C3   URH  10  
URH  C7   C7   C  0  1  N  N  N  -3.838   5.516  13.650  -1.866   2.121  -0.459  C7   URH  11  
URH  O3   O3   O  0  1  N  N  N  -4.628   6.420  13.362  -2.022   3.256  -0.866  O3   URH  12  
URH  N2   N2   N  0  1  N  N  N  -2.554   5.534  13.275  -0.630   1.678  -0.154  N2   URH  13  
URH  C8   C8   C  0  1  N  N  N  -2.055   6.504  12.295   0.526   2.564  -0.314  C8   URH  14  
URH  C9   C9   C  0  1  Y  N  N  -1.682   7.840  12.897   1.779   1.832   0.092  C9   URH  15  
URH  C10  C10  C  0  1  Y  N  N  -1.632   9.011  12.096   2.209   1.878   1.406  C10  URH  16  
URH  C11  C11  C  0  1  Y  N  N  -1.270  10.257  12.659   3.355   1.211   1.785  C11  URH  17  
URH  C12  C12  C  0  1  Y  N  N  -0.954  10.365  14.026   4.082   0.487   0.837  C12  URH  18  
URH  C13  C13  C  0  1  Y  N  N  -1.013   9.203  14.823   3.643   0.444  -0.488  C13  URH  19  
URH  C14  C14  C  0  1  Y  N  N  -1.370   7.962  14.276   2.492   1.112  -0.851  C14  URH  20  
URH  C15  C15  C  0  1  N  N  N  -0.540  11.702  14.626   5.312  -0.230   1.235  C15  URH  21  
URH  O4   O4   O  0  1  N  N  N  -1.132  12.727  14.304   5.619  -0.306   2.408  O4   URH  22  
URH  C16  C16  C  0  1  Y  N  N   0.612  11.773  15.612   6.168  -0.855   0.205  C16  URH  23  
URH  C17  C17  C  0  1  Y  N  N   1.748  10.940  15.472   6.302  -0.260  -1.051  C17  URH  24  
URH  C18  C18  C  0  1  Y  N  N   2.816  11.004  16.400   7.103  -0.849  -2.007  C18  URH  25  
URH  C19  C19  C  0  1  Y  N  N   2.752  11.907  17.476   7.773  -2.026  -1.724  C19  URH  26  
URH  C20  C20  C  0  1  Y  N  N   1.629  12.742  17.623   7.644  -2.621  -0.481  C20  URH  27  
URH  C21  C21  C  0  1  Y  N  N   0.567  12.673  16.695   6.851  -2.040   0.486  C21  URH  28  
URH  H1   H1   H  0  1  N  N  N  -5.754  -1.329  16.684  -6.197  -2.149  -1.982  H1   URH  29  
URH  H2   H2   H  0  1  N  N  N  -5.691  -0.593  15.227  -7.520  -2.964  -1.344  H2   URH  30  
URH  H3   H3   H  0  1  N  N  N  -3.301   1.387  15.838  -6.389   1.193  -0.707  H3   URH  31  
URH  H4   H4   H  0  1  N  N  N  -6.339   5.106  14.566  -1.869  -0.435   0.415  H4   URH  32  
URH  H5   H5   H  0  1  N  N  N  -7.209   3.179  15.866  -3.817  -1.913   0.685  H5   URH  33  
URH  H6   H6   H  0  1  N  N  N  -2.418   3.319  14.518  -4.456   2.690  -0.975  H6   URH  34  
URH  H7   H7   H  0  1  N  N  N  -1.920   4.871  13.672  -0.506   0.772   0.171  H7   URH  35  
URH  H8   H8   H  0  1  N  N  N  -2.838   6.670  11.541   0.606   2.872  -1.356  H8   URH  36  
URH  H9   H9   H  0  1  N  N  N  -1.163   6.080  11.810   0.399   3.444   0.317  H9   URH  37  
URH  H10  H10  H  0  1  N  N  N  -1.873   8.950  11.045   1.646   2.439   2.138  H10  URH  38  
URH  H11  H11  H  0  1  N  N  N  -1.236  11.136  12.032   3.690   1.249   2.811  H11  URH  39  
URH  H12  H12  H  0  1  N  N  N  -0.779   9.270  15.875   4.200  -0.114  -1.226  H12  URH  40  
URH  H13  H13  H  0  1  N  N  N  -1.408   7.089  14.911   2.148   1.076  -1.874  H13  URH  41  
URH  H14  H14  H  0  1  N  N  N   1.801  10.246  14.646   5.780   0.659  -1.274  H14  URH  42  
URH  H15  H15  H  0  1  N  N  N   3.676  10.362  16.282   7.208  -0.390  -2.980  H15  URH  43  
URH  H16  H16  H  0  1  N  N  N   3.563  11.960  18.188   8.399  -2.483  -2.477  H16  URH  44  
URH  H17  H17  H  0  1  N  N  N   1.579  13.437  18.448   8.170  -3.540  -0.267  H17  URH  45  
URH  H18  H18  H  0  1  N  N  N  -0.290  13.318  16.817   6.756  -2.503   1.457  H18  URH  46  
#   #
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
URH  C10  C11  DOUB  Y  N   1  
URH  C10  C9   SING  Y  N   2  
URH  C8   C9   SING  N  N   3  
URH  C8   N2   SING  N  N   4  
URH  C11  C12  SING  Y  N   5  
URH  C9   C14  DOUB  Y  N   6  
URH  N2   C7   SING  N  N   7  
URH  O3   C7   DOUB  N  N   8  
URH  C7   C4   SING  N  N   9  
URH  C12  C15  SING  N  N  10  
URH  C12  C13  DOUB  Y  N  11  
URH  C14  C13  SING  Y  N  12  
URH  O4   C15  DOUB  N  N  13  
URH  C4   C3   DOUB  Y  N  14  
URH  C4   C5   SING  Y  N  15  
URH  C15  C16  SING  N  N  16  
URH  C3   C2   SING  Y  N  17  
URH  C5   C6   DOUB  Y  N  18  
URH  C17  C16  DOUB  Y  N  19  
URH  C17  C18  SING  Y  N  20  
URH  C2   C1   DOUB  Y  N  21  
URH  C6   C1   SING  Y  N  22  
URH  C16  C21  SING  Y  N  23  
URH  C1   S1   SING  N  N  24  
URH  N1   S1   SING  N  N  25  
URH  C18  C19  DOUB  Y  N  26  
URH  O1   S1   DOUB  N  N  27  
URH  C21  C20  DOUB  Y  N  28  
URH  S1   O2   DOUB  N  N  29  
URH  C19  C20  SING  Y  N  30  
URH  N1   H1   SING  N  N  31  
URH  N1   H2   SING  N  N  32  
URH  C2   H3   SING  N  N  33  
URH  C5   H4   SING  N  N  34  
URH  C6   H5   SING  N  N  35  
URH  C3   H6   SING  N  N  36  
URH  N2   H7   SING  N  N  37  
URH  C8   H8   SING  N  N  38  
URH  C8   H9   SING  N  N  39  
URH  C10  H10  SING  N  N  40  
URH  C11  H11  SING  N  N  41  
URH  C13  H12  SING  N  N  42  
URH  C14  H13  SING  N  N  43  
URH  C17  H14  SING  N  N  44  
URH  C18  H15  SING  N  N  45  
URH  C19  H16  SING  N  N  46  
URH  C20  H17  SING  N  N  47  
URH  C21  H18  SING  N  N  48  
#   #
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
URH  InChI             InChI                 1.03   "InChI=1S/C21H18N2O4S/c22-28(26,27)19-12-10-18(11-13-19)21(25)23-14-15-6-8-17(9-7-15)20(24)16-4-2-1-3-5-16/h1-13H,14H2,(H,23,25)(H2,22,26,27)"  
URH  InChIKey          InChI                 1.03   DCTGUISEDAHGJU-UHFFFAOYSA-N  
URH  SMILES_CANONICAL  CACTVS                3.385  "N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2ccc(cc2)C(=O)c3ccccc3"  
URH  SMILES            CACTVS                3.385  "N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2ccc(cc2)C(=O)c3ccccc3"  
URH  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)C(=O)c2ccc(cc2)CNC(=O)c3ccc(cc3)S(=O)(=O)N"  
URH  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)C(=O)c2ccc(cc2)CNC(=O)c3ccc(cc3)S(=O)(=O)N"  
#
_pdbx_chem_comp_identifier.comp_id          URH
_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       "~{N}-[[4-(phenylcarbonyl)phenyl]methyl]-4-sulfamoyl-benzamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
URH  "Create component"  2021-03-10  PDBE  
URH  "Initial release"   2022-03-16  RCSB  
##
