data_R2W
#

_chem_comp.id                                   R2W
_chem_comp.name                                 "4-(3-(3-phenoxypropyl)thioureido)benzenesulfonamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H19 N3 O3 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "1-(3-phenoxypropyl)-3-(4-sulfamoylphenyl)thiourea"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-08-26
_chem_comp.pdbx_modified_date                   2021-10-01
_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                       365.470
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    R2W
_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       7A6V
_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
R2W  N1   N1   N  0  1  N  N  N  -4.187   5.513  13.612  -1.260   1.584   0.091  N1   R2W   1  
R2W  C7   C1   C  0  1  Y  N  N   0.598  12.138  14.376   9.410  -1.279  -0.121  C7   R2W   2  
R2W  C8   C2   C  0  1  Y  N  N  -0.490  12.199  13.521   9.447   0.083   0.113  C8   R2W   3  
R2W  N2   N2   N  0  1  N  N  N  -5.441  -0.455  16.002  -6.914  -1.591  -1.197  N2   R2W   4  
R2W  C9   C3   C  0  1  Y  N  N  -1.302  11.091  13.335   8.270   0.802   0.204  C9   R2W   5  
R2W  O1   O1   O  0  1  N  N  N  -5.351   0.907  18.079  -7.644   0.547  -0.205  O1   R2W   6  
R2W  C1   C4   C  0  1  N  N  N  -2.426   6.875  11.876   2.182   0.300  -0.039  C1   R2W   7  
R2W  C5   C5   C  0  1  Y  N  N   0.076   9.852  14.879   7.017  -1.213  -0.167  C5   R2W   8  
R2W  C6   C6   C  0  1  Y  N  N   0.879  10.970  15.050   8.196  -1.926  -0.263  C6   R2W   9  
R2W  C4   C7   C  0  1  Y  N  N  -1.012   9.914  14.011   7.051   0.155   0.062  C4   R2W  10  
R2W  C3   C8   C  0  1  N  N  N  -1.741   7.594  14.231   4.675   0.128  -0.004  C3   R2W  11  
R2W  C2   C9   C  0  1  N  N  N  -1.529   6.625  13.091   3.486   1.082   0.128  C2   R2W  12  
R2W  O2   O2   O  0  1  N  N  N  -7.420   0.818  16.723  -6.916  -1.343   1.259  O2   R2W  13  
R2W  S1   S1   S  0  1  N  N  N  -5.986   0.854  16.780  -6.791  -0.551   0.086  S1   R2W  14  
R2W  C13  C10  C  0  1  Y  N  N  -5.463   2.267  15.869  -5.147   0.083   0.087  C13  R2W  15  
R2W  C12  C11  C  0  1  Y  N  N  -6.357   3.294  15.626  -4.852   1.238  -0.614  C12  R2W  16  
R2W  C11  C12  C  0  1  Y  N  N  -5.951   4.379  14.878  -3.565   1.738  -0.615  C11  R2W  17  
R2W  C14  C13  C  0  1  Y  N  N  -4.170   2.320  15.375  -4.155  -0.572   0.794  C14  R2W  18  
R2W  C15  C14  C  0  1  Y  N  N  -3.788   3.389  14.590  -2.866  -0.077   0.797  C15  R2W  19  
R2W  C10  C15  C  0  1  Y  N  N  -4.674   4.426  14.347  -2.566   1.080   0.090  C10  R2W  20  
R2W  C    C16  C  0  1  N  N  N  -4.715   6.301  12.656  -0.213   0.743  -0.025  C    R2W  21  
R2W  S    S2   S  0  1  N  N  N  -6.311   6.209  12.102  -0.481  -0.923  -0.317  S    R2W  22  
R2W  N    N3   N  0  1  N  N  N  -3.817   7.182  12.205   1.044   1.213   0.087  N    R2W  23  
R2W  O    O3   O  0  1  N  N  N  -1.894   8.912  13.665   5.893   0.859   0.153  O    R2W  24  
R2W  H1   H1   H  0  1  N  N  N  -3.246   5.757  13.847  -1.109   2.538   0.172  H1   R2W  25  
R2W  H2   H2   H  0  1  N  N  N   1.226  13.006  14.514  10.331  -1.838  -0.198  H2   R2W  26  
R2W  H3   H3   H  0  1  N  N  N  -0.707  13.117  12.995  10.396   0.586   0.223  H3   R2W  27  
R2W  H4   H4   H  0  1  N  N  N  -5.722  -1.278  16.496  -7.194  -1.261  -2.064  H4   R2W  28  
R2W  H5   H5   H  0  1  N  N  N  -5.821  -0.475  15.077  -6.705  -2.531  -1.081  H5   R2W  29  
R2W  H6   H6   H  0  1  N  N  N  -2.152  11.143  12.671   8.300   1.866   0.387  H6   R2W  30  
R2W  H7   H7   H  0  1  N  N  N  -2.412   5.973  11.247   2.164  -0.169  -1.023  H7   R2W  31  
R2W  H8   H8   H  0  1  N  N  N  -2.011   7.723  11.311   2.119  -0.469   0.731  H8   R2W  32  
R2W  H9   H9   H  0  1  N  N  N   0.293   8.940  15.415   6.069  -1.719  -0.278  H9   R2W  33  
R2W  H10  H10  H  0  1  N  N  N   1.729  10.925  15.715   8.170  -2.989  -0.450  H10  R2W  34  
R2W  H11  H11  H  0  1  N  N  N  -2.647   7.320  14.792   4.611  -0.641   0.766  H11  R2W  35  
R2W  H12  H12  H  0  1  N  N  N  -0.872   7.575  14.905   4.656  -0.341  -0.988  H12  R2W  36  
R2W  H13  H13  H  0  1  N  N  N  -1.727   5.608  13.462   3.550   1.851  -0.642  H13  R2W  37  
R2W  H14  H14  H  0  1  N  N  N  -0.481   6.699  12.766   3.505   1.551   1.112  H14  R2W  38  
R2W  H15  H15  H  0  1  N  N  N  -7.362   3.247  16.018  -5.630   1.749  -1.163  H15  R2W  39  
R2W  H16  H16  H  0  1  N  N  N  -6.634   5.197  14.705  -3.335   2.640  -1.163  H16  R2W  40  
R2W  H17  H17  H  0  1  N  N  N  -3.467   1.532  15.602  -4.389  -1.471   1.344  H17  R2W  41  
R2W  H18  H18  H  0  1  N  N  N  -2.796   3.417  14.164  -2.092  -0.589   1.350  H18  R2W  42  
R2W  H19  H19  H  0  1  N  N  N  -4.121   8.127  12.083   1.196   2.157   0.253  H19  R2W  43  
#   #
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
R2W  C1   N    SING  N  N   1  
R2W  C1   C2   SING  N  N   2  
R2W  S    C    DOUB  N  N   3  
R2W  N    C    SING  N  N   4  
R2W  C    N1   SING  N  N   5  
R2W  C2   C3   SING  N  N   6  
R2W  C9   C8   DOUB  Y  N   7  
R2W  C9   C4   SING  Y  N   8  
R2W  C8   C7   SING  Y  N   9  
R2W  N1   C10  SING  N  N  10  
R2W  O    C4   SING  N  N  11  
R2W  O    C3   SING  N  N  12  
R2W  C4   C5   DOUB  Y  N  13  
R2W  C10  C15  DOUB  Y  N  14  
R2W  C10  C11  SING  Y  N  15  
R2W  C7   C6   DOUB  Y  N  16  
R2W  C15  C14  SING  Y  N  17  
R2W  C11  C12  DOUB  Y  N  18  
R2W  C5   C6   SING  Y  N  19  
R2W  C14  C13  DOUB  Y  N  20  
R2W  C12  C13  SING  Y  N  21  
R2W  C13  S1   SING  N  N  22  
R2W  N2   S1   SING  N  N  23  
R2W  O2   S1   DOUB  N  N  24  
R2W  S1   O1   DOUB  N  N  25  
R2W  N1   H1   SING  N  N  26  
R2W  C7   H2   SING  N  N  27  
R2W  C8   H3   SING  N  N  28  
R2W  N2   H4   SING  N  N  29  
R2W  N2   H5   SING  N  N  30  
R2W  C9   H6   SING  N  N  31  
R2W  C1   H7   SING  N  N  32  
R2W  C1   H8   SING  N  N  33  
R2W  C5   H9   SING  N  N  34  
R2W  C6   H10  SING  N  N  35  
R2W  C3   H11  SING  N  N  36  
R2W  C3   H12  SING  N  N  37  
R2W  C2   H13  SING  N  N  38  
R2W  C2   H14  SING  N  N  39  
R2W  C12  H15  SING  N  N  40  
R2W  C11  H16  SING  N  N  41  
R2W  C14  H17  SING  N  N  42  
R2W  C15  H18  SING  N  N  43  
R2W  N    H19  SING  N  N  44  
#   #
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
R2W  InChI             InChI                 1.03   "InChI=1S/C16H19N3O3S2/c17-24(20,21)15-9-7-13(8-10-15)19-16(23)18-11-4-12-22-14-5-2-1-3-6-14/h1-3,5-10H,4,11-12H2,(H2,17,20,21)(H2,18,19,23)"  
R2W  InChIKey          InChI                 1.03   UMQUYWSKTBKPEH-UHFFFAOYSA-N  
R2W  SMILES_CANONICAL  CACTVS                3.385  "N[S](=O)(=O)c1ccc(NC(=S)NCCCOc2ccccc2)cc1"  
R2W  SMILES            CACTVS                3.385  "N[S](=O)(=O)c1ccc(NC(=S)NCCCOc2ccccc2)cc1"  
R2W  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)OCCCNC(=S)Nc2ccc(cc2)S(=O)(=O)N"  
R2W  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)OCCCNC(=S)Nc2ccc(cc2)S(=O)(=O)N"  
#
_pdbx_chem_comp_identifier.comp_id          R2W
_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       "1-(3-phenoxypropyl)-3-(4-sulfamoylphenyl)thiourea"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     R2W
_pdbx_chem_comp_synonyms.name        "1-(3-phenoxypropyl)-3-(4-sulfamoylphenyl)thiourea"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
R2W  "Create component"  2020-08-26  PDBE  
R2W  "Modify synonyms"   2021-03-01  PDBE  
R2W  "Initial release"   2021-10-06  RCSB  
##
