data_U0A
#

_chem_comp.id                                   U0A
_chem_comp.name                                 "11-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C22 H19 N3 O4 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-04-06
_chem_comp.pdbx_modified_date                   2020-05-29
_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                       453.534
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    U0A
_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       6WFS
_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
U0A  C11  C1   C  0  1  Y  N  N  204.412  268.283  342.110  -4.318   0.884  -0.858  C11  U0A   1  
U0A  C12  C2   C  0  1  Y  N  N  204.113  268.941  343.312  -4.005  -0.471  -0.936  C12  U0A   2  
U0A  C14  C3   C  0  1  Y  N  N  205.251  268.923  341.179  -3.312   1.831  -0.680  C14  U0A   3  
U0A  C01  C4   C  0  1  Y  N  N  199.727  266.880  340.443  -7.998   0.787   2.431  C01  U0A   4  
U0A  C02  C5   C  0  1  Y  N  N  199.032  267.289  341.551  -8.017  -0.595   2.526  C02  U0A   5  
U0A  C03  C6   C  0  1  Y  N  N  201.112  266.675  340.525  -7.378   1.400   1.361  C03  U0A   6  
U0A  C04  C7   C  0  1  Y  N  N  199.717  267.502  342.760  -7.411  -1.365   1.564  C04  U0A   7  
U0A  C05  C8   C  0  1  Y  N  N  201.106  267.307  342.858  -6.777  -0.764   0.467  C05  U0A   8  
U0A  C06  C9   C  0  1  Y  N  N  201.788  266.883  341.733  -6.769   0.633   0.376  C06  U0A   9  
U0A  C07  C10  C  0  1  N  N  N  201.967  267.499  344.132  -6.133  -1.606  -0.532  C07  U0A  10  
U0A  C15  C11  C  0  1  Y  N  N  204.721  270.231  343.499  -2.678  -0.867  -0.835  C15  U0A  11  
U0A  C16  C12  C  0  1  Y  N  N  205.808  270.181  341.411  -1.996   1.439  -0.580  C16  U0A  12  
U0A  C18  C13  C  0  1  Y  N  N  205.581  270.916  342.582  -1.670   0.082  -0.657  C18  U0A  13  
U0A  C25  C14  C  0  1  N  N  N  206.236  272.366  342.830  -0.263  -0.346  -0.550  C25  U0A  14  
U0A  C28  C15  C  0  1  N  N  N  207.022  274.816  342.086   2.107   0.146  -0.271  C28  U0A  15  
U0A  C30  C16  C  0  1  N  N  N  206.187  276.102  341.699   3.001   1.373  -0.082  C30  U0A  16  
U0A  C33  C17  C  0  1  Y  N  N  205.018  275.964  340.665   4.439   0.935   0.027  C33  U0A  17  
U0A  C36  C18  C  0  1  Y  N  N  203.949  276.867  340.627   5.218   0.830  -1.110  C36  U0A  18  
U0A  C37  C19  C  0  1  Y  N  N  202.886  276.751  339.697   6.537   0.428  -1.009  C37  U0A  19  
U0A  C39  C20  C  0  1  Y  N  N  204.915  274.964  339.700   4.980   0.644   1.265  C39  U0A  20  
U0A  C40  C21  C  0  1  Y  N  N  202.770  275.758  338.729   7.076   0.131   0.228  C40  U0A  21  
U0A  C42  C22  C  0  1  Y  N  N  203.850  274.862  338.779   6.299   0.243   1.366  C42  U0A  22  
U0A  N09  N1   N  0  1  N  N  N  203.230  268.212  344.245  -4.974  -1.450  -1.113  N09  U0A  23  
U0A  N27  N2   N  0  1  N  N  N  206.422  273.435  341.924   0.709   0.571  -0.378  N27  U0A  24  
U0A  N48  N3   N  0  1  N  N  N  201.484  276.991  336.566   8.778  -2.032   0.235  N48  U0A  25  
U0A  O08  O1   O  0  1  N  N  N  201.539  267.009  345.178  -6.765  -2.585  -0.880  O08  U0A  26  
U0A  O26  O2   O  0  1  N  N  N  206.639  272.606  343.954   0.020  -1.527  -0.616  O26  U0A  27  
U0A  O46  O3   O  0  1  N  N  N  201.571  274.517  336.676   9.417   0.116  -0.801  O46  U0A  28  
U0A  O47  O4   O  0  1  N  N  N  200.162  275.679  338.206   9.172  -0.070   1.679  O47  U0A  29  
U0A  S10  S1   S  0  1  N  N  N  203.610  266.644  341.930  -5.990   1.424  -0.991  S10  U0A  30  
U0A  S45  S2   S  0  1  N  N  N  201.395  275.616  337.529   8.758  -0.380   0.356  S45  U0A  31  
U0A  H1   H1   H  0  1  N  N  N  205.472  268.421  340.249  -3.566   2.879  -0.621  H1   U0A  32  
U0A  H2   H2   H  0  1  N  N  N  199.210  266.716  339.509  -8.470   1.386   3.195  H2   U0A  33  
U0A  H3   H3   H  0  1  N  N  N  197.965  267.447  341.496  -8.507  -1.069   3.363  H3   U0A  34  
U0A  H4   H4   H  0  1  N  N  N  201.660  266.355  339.651  -7.367   2.477   1.290  H4   U0A  35  
U0A  H5   H5   H  0  1  N  N  N  199.165  267.822  343.631  -7.429  -2.442   1.646  H5   U0A  36  
U0A  H6   H6   H  0  1  N  N  N  204.506  270.736  344.429  -2.425  -1.915  -0.894  H6   U0A  37  
U0A  H7   H7   H  0  1  N  N  N  206.445  270.609  340.651  -1.220   2.177  -0.443  H7   U0A  38  
U0A  H8   H8   H  0  1  N  N  N  207.936  274.837  341.474   2.398  -0.379  -1.182  H8   U0A  39  
U0A  H9   H9   H  0  1  N  N  N  207.290  274.921  343.148   2.220  -0.521   0.584  H9   U0A  40  
U0A  H10  H10  H  0  1  N  N  N  206.896  276.836  341.288   2.888   2.040  -0.937  H10  U0A  41  
U0A  H11  H11  H  0  1  N  N  N  205.750  276.495  342.629   2.711   1.897   0.828  H11  U0A  42  
U0A  H12  H12  H  0  1  N  N  N  203.934  277.684  341.334   4.796   1.062  -2.077  H12  U0A  43  
U0A  H14  H13  H  0  1  N  N  N  202.103  277.493  339.743   7.145   0.346  -1.898  H14  U0A  44  
U0A  H15  H14  H  0  1  N  N  N  205.698  274.221  339.654   4.373   0.730   2.154  H15  U0A  45  
U0A  H16  H15  H  0  1  N  N  N  203.867  274.047  338.071   6.721   0.011   2.333  H16  U0A  46  
U0A  H13  H16  H  0  1  N  N  N  203.586  268.207  345.179  -4.755  -2.125  -1.774  H13  U0A  47  
U0A  H29  H17  H  0  1  N  N  N  206.095  273.242  340.999   0.484   1.513  -0.324  H29  U0A  48  
U0A  H50  H18  H  0  1  N  N  N  201.363  277.805  337.134   9.620  -2.511   0.282  H50  U0A  49  
U0A  H49  H19  H  0  1  N  N  N  202.377  277.027  336.118   7.949  -2.520   0.116  H49  U0A  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
U0A  N48  S45  SING  N  N   1  
U0A  O46  S45  DOUB  N  N   2  
U0A  S45  O47  DOUB  N  N   3  
U0A  S45  C40  SING  N  N   4  
U0A  C40  C42  DOUB  Y  N   5  
U0A  C40  C37  SING  Y  N   6  
U0A  C42  C39  SING  Y  N   7  
U0A  C37  C36  DOUB  Y  N   8  
U0A  C39  C33  DOUB  Y  N   9  
U0A  C01  C03  DOUB  Y  N  10  
U0A  C01  C02  SING  Y  N  11  
U0A  C03  C06  SING  Y  N  12  
U0A  C36  C33  SING  Y  N  13  
U0A  C33  C30  SING  N  N  14  
U0A  C14  C16  DOUB  Y  N  15  
U0A  C14  C11  SING  Y  N  16  
U0A  C16  C18  SING  Y  N  17  
U0A  C02  C04  DOUB  Y  N  18  
U0A  C30  C28  SING  N  N  19  
U0A  C06  S10  SING  N  N  20  
U0A  C06  C05  DOUB  Y  N  21  
U0A  N27  C28  SING  N  N  22  
U0A  N27  C25  SING  N  N  23  
U0A  S10  C11  SING  N  N  24  
U0A  C11  C12  DOUB  Y  N  25  
U0A  C18  C25  SING  N  N  26  
U0A  C18  C15  DOUB  Y  N  27  
U0A  C04  C05  SING  Y  N  28  
U0A  C25  O26  DOUB  N  N  29  
U0A  C05  C07  SING  N  N  30  
U0A  C12  C15  SING  Y  N  31  
U0A  C12  N09  SING  N  N  32  
U0A  C07  N09  SING  N  N  33  
U0A  C07  O08  DOUB  N  N  34  
U0A  C14  H1   SING  N  N  35  
U0A  C01  H2   SING  N  N  36  
U0A  C02  H3   SING  N  N  37  
U0A  C03  H4   SING  N  N  38  
U0A  C04  H5   SING  N  N  39  
U0A  C15  H6   SING  N  N  40  
U0A  C16  H7   SING  N  N  41  
U0A  C28  H8   SING  N  N  42  
U0A  C28  H9   SING  N  N  43  
U0A  C30  H10  SING  N  N  44  
U0A  C30  H11  SING  N  N  45  
U0A  C36  H12  SING  N  N  46  
U0A  C37  H14  SING  N  N  47  
U0A  C39  H15  SING  N  N  48  
U0A  C42  H16  SING  N  N  49  
U0A  N09  H13  SING  N  N  50  
U0A  N27  H29  SING  N  N  51  
U0A  N48  H50  SING  N  N  52  
U0A  N48  H49  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
U0A  SMILES            ACDLabs               12.01  "c14c(cc(cc1)C(=O)NCCc2ccc(cc2)S(N)(=O)=O)NC(c3ccccc3S4)=O"  
U0A  InChI             InChI                 1.03   "InChI=1S/C22H19N3O4S2/c23-31(28,29)16-8-5-14(6-9-16)11-12-24-21(26)15-7-10-20-18(13-15)25-22(27)17-3-1-2-4-19(17)30-20/h1-10,13H,11-12H2,(H,24,26)(H,25,27)(H2,23,28,29)"  
U0A  InChIKey          InChI                 1.03   SRCNZFOQRLDOBM-UHFFFAOYSA-N  
U0A  SMILES_CANONICAL  CACTVS                3.385  "N[S](=O)(=O)c1ccc(CCNC(=O)c2ccc3Sc4ccccc4C(=O)Nc3c2)cc1"  
U0A  SMILES            CACTVS                3.385  "N[S](=O)(=O)c1ccc(CCNC(=O)c2ccc3Sc4ccccc4C(=O)Nc3c2)cc1"  
U0A  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)C(=O)Nc3cc(ccc3S2)C(=O)NCCc4ccc(cc4)S(=O)(=O)N"  
U0A  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)C(=O)Nc3cc(ccc3S2)C(=O)NCCc4ccc(cc4)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
U0A  "SYSTEMATIC NAME"  ACDLabs               12.01  "11-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide"  
U0A  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "6-oxidanylidene-~{N}-[2-(4-sulfamoylphenyl)ethyl]-5~{H}-benzo[b][1,4]benzothiazepine-3-carboxamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
U0A  "Create component"  2020-04-06  RCSB  
U0A  "Initial release"   2020-06-03  RCSB  
##
