data_O55
#

_chem_comp.id                                   O55
_chem_comp.name                                 "1-[2-[(4-bromanyl-2-oxidanyl-phenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H19 Br N4 O4 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-02-05
_chem_comp.pdbx_modified_date                   2020-09-18
_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                       443.315
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    O55
_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       6XZO
_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
O55  C10  C1   C   0  1  Y  N  N  28.451  33.636  55.659  -7.128  -0.963   0.544  C10  O55   1  
O55  C12  C2   C   0  1  N  N  N  31.450  36.316  52.495  -2.475  -0.993  -0.267  C12  O55   2  
O55  C16  C3   C   0  1  N  N  N  34.852  35.034  51.103   1.147  -1.835  -0.215  C16  O55   3  
O55  C15  C4   C   0  1  N  N  N  33.854  35.027  52.236  -0.041  -0.871  -0.225  C15  O55   4  
O55  C18  C5   C   0  1  N  N  N  35.379  37.006  49.939   3.564  -1.963  -0.176  C18  O55   5  
O55  C19  C6   C   0  1  Y  N  N  36.525  36.732  48.966   4.828  -1.142  -0.146  C19  O55   6  
O55  C05  C7   C   0  1  Y  N  N  28.492  34.464  56.773  -7.284   0.279  -0.045  C05  O55   7  
O55  C06  C8   C   0  1  Y  N  N  29.317  35.564  56.800  -6.227   0.867  -0.716  C06  O55   8  
O55  C07  C9   C   0  1  Y  N  N  30.095  35.859  55.698  -5.012   0.214  -0.800  C07  O55   9  
O55  C08  C10  C   0  1  Y  N  N  30.021  35.084  54.557  -4.853  -1.033  -0.210  C08  O55  10  
O55  C09  C11  C   0  1  Y  N  N  29.228  33.940  54.547  -5.915  -1.618   0.468  C09  O55  11  
O55  C20  C12  C   0  1  Y  N  N  37.065  37.821  48.325   5.276  -0.601   1.051  C20  O55  12  
O55  C22  C13  C   0  1  Y  N  N  38.100  37.668  47.427   6.440   0.153   1.076  C22  O55  13  
O55  C23  C14  C   0  1  Y  N  N  38.603  36.412  47.164   7.149   0.366  -0.091  C23  O55  14  
O55  C25  C15  C   0  1  Y  N  N  38.067  35.303  47.802   6.700  -0.174  -1.283  C25  O55  15  
O55  C26  C16  C   0  1  Y  N  N  37.029  35.463  48.708   5.543  -0.931  -1.309  C26  O55  16  
O55  N01  N1   N   0  1  N  N  N  26.089  33.368  57.939  -8.797   2.041   1.432  N01  O55  17  
O55  N11  N2   N   0  1  N  N  N  30.988  35.404  53.518  -3.624  -1.697  -0.294  N11  O55  18  
O55  N14  N3   N   0  1  N  N  N  32.807  36.052  51.904  -1.291  -1.636  -0.254  N14  O55  19  
O55  N17  N4   N   0  1  N  N  N  35.548  36.300  51.184   2.399  -1.068  -0.186  N17  O55  20  
O55  O03  O1   O   0  1  N  N  N  28.477  32.910  58.953  -8.874   2.019  -1.035  O03  O55  21  
O55  O04  O2   O   0  1  N  N  N  27.473  35.416  59.146  -9.814   0.111   0.278  O04  O55  22  
O55  O13  O3   O   0  1  N  N  N  30.737  37.179  52.097  -2.506   0.222  -0.255  O13  O55  23  
O55  O21  O4   O   0  1  N  N  N  36.560  39.095  48.602   4.576  -0.811   2.197  O21  O55  24  
O55  S02  S1   S   0  1  N  N  N  27.585  34.079  58.271  -8.832   1.114   0.060  S02  O55  25  
O55  BR1  BR1  BR  0  0  N  N  N  40.061  36.257  45.896   8.736   1.394  -0.058  BR1  O55  26  
O55  H1   H1   H   0  1  N  N  N  27.819  32.760  55.656  -7.956  -1.419   1.067  H1   O55  27  
O55  H2   H2   H   0  1  N  N  N  34.333  34.946  50.137   1.090  -2.473   0.667  H2   O55  28  
O55  H3   H3   H   0  1  N  N  N  35.562  34.201  51.215   1.120  -2.453  -1.113  H3   O55  29  
O55  H4   H4   H   0  1  N  N  N  33.393  34.032  52.328  -0.015  -0.253   0.672  H4   O55  30  
O55  H5   H5   H   0  1  N  N  N  34.353  35.289  53.181   0.015  -0.234  -1.107  H5   O55  31  
O55  H6   H6   H   0  1  N  N  N  35.339  38.086  50.146   3.555  -2.582  -1.073  H6   O55  32  
O55  H7   H7   H   0  1  N  N  N  34.435  36.686  49.475   3.525  -2.601   0.707  H7   O55  33  
O55  H8   H8   H   0  1  N  N  N  29.356  36.193  57.677  -6.351   1.836  -1.174  H8   O55  34  
O55  H9   H9   H   0  1  N  N  N  30.768  36.703  55.728  -4.187   0.673  -1.324  H9   O55  35  
O55  H10  H10  H   0  1  N  N  N  29.216  33.293  53.682  -5.794  -2.587   0.928  H10  O55  36  
O55  H11  H11  H   0  1  N  N  N  38.516  38.532  46.930   6.790   0.575   2.006  H11  O55  37  
O55  H12  H12  H   0  1  N  N  N  38.457  34.318  47.594   7.255  -0.007  -2.194  H12  O55  38  
O55  H13  H13  H   0  1  N  N  N  36.613  34.603  49.212   5.194  -1.352  -2.240  H13  O55  39  
O55  H14  H14  H   0  1  N  N  N  25.616  33.169  58.797  -9.302   2.868   1.472  H14  O55  40  
O55  H15  H15  H   0  1  N  N  N  25.536  33.996  57.391  -8.270   1.757   2.196  H15  O55  41  
O55  H16  H16  H   0  1  N  N  N  31.631  34.639  53.505  -3.599  -2.663  -0.372  H16  O55  42  
O55  H17  H17  H   0  1  N  N  N  33.057  36.668  51.157  -1.265  -2.606  -0.264  H17  O55  43  
O55  H18  H18  H   0  1  N  N  N  36.521  36.138  51.349   2.420  -0.439   0.603  H18  O55  44  
O55  H20  H20  H   0  1  N  N  N  35.856  39.026  49.236   4.844  -1.603   2.682  H20  O55  45  
#   #
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
O55  BR1  C23  SING  N  N   1  
O55  C23  C22  DOUB  Y  N   2  
O55  C23  C25  SING  Y  N   3  
O55  C22  C20  SING  Y  N   4  
O55  C25  C26  DOUB  Y  N   5  
O55  C20  O21  SING  N  N   6  
O55  C20  C19  DOUB  Y  N   7  
O55  C26  C19  SING  Y  N   8  
O55  C19  C18  SING  N  N   9  
O55  C18  N17  SING  N  N  10  
O55  C16  N17  SING  N  N  11  
O55  C16  C15  SING  N  N  12  
O55  N14  C15  SING  N  N  13  
O55  N14  C12  SING  N  N  14  
O55  O13  C12  DOUB  N  N  15  
O55  C12  N11  SING  N  N  16  
O55  N11  C08  SING  N  N  17  
O55  C09  C08  DOUB  Y  N  18  
O55  C09  C10  SING  Y  N  19  
O55  C08  C07  SING  Y  N  20  
O55  C10  C05  DOUB  Y  N  21  
O55  C07  C06  DOUB  Y  N  22  
O55  C05  C06  SING  Y  N  23  
O55  C05  S02  SING  N  N  24  
O55  N01  S02  SING  N  N  25  
O55  S02  O03  DOUB  N  N  26  
O55  S02  O04  DOUB  N  N  27  
O55  C10  H1   SING  N  N  28  
O55  C16  H2   SING  N  N  29  
O55  C16  H3   SING  N  N  30  
O55  C15  H4   SING  N  N  31  
O55  C15  H5   SING  N  N  32  
O55  C18  H6   SING  N  N  33  
O55  C18  H7   SING  N  N  34  
O55  C06  H8   SING  N  N  35  
O55  C07  H9   SING  N  N  36  
O55  C09  H10  SING  N  N  37  
O55  C22  H11  SING  N  N  38  
O55  C25  H12  SING  N  N  39  
O55  C26  H13  SING  N  N  40  
O55  N01  H14  SING  N  N  41  
O55  N01  H15  SING  N  N  42  
O55  N11  H16  SING  N  N  43  
O55  N14  H17  SING  N  N  44  
O55  N17  H18  SING  N  N  45  
O55  O21  H20  SING  N  N  46  
#   #
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
O55  InChI             InChI                 1.03   "InChI=1S/C16H19BrN4O4S/c17-12-2-1-11(15(22)9-12)10-19-7-8-20-16(23)21-13-3-5-14(6-4-13)26(18,24)25/h1-6,9,19,22H,7-8,10H2,(H2,18,24,25)(H2,20,21,23)"  
O55  InChIKey          InChI                 1.03   VTRVGGSRBCQHQF-UHFFFAOYSA-N  
O55  SMILES_CANONICAL  CACTVS                3.385  "N[S](=O)(=O)c1ccc(NC(=O)NCCNCc2ccc(Br)cc2O)cc1"  
O55  SMILES            CACTVS                3.385  "N[S](=O)(=O)c1ccc(NC(=O)NCCNCc2ccc(Br)cc2O)cc1"  
O55  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1NC(=O)NCCNCc2ccc(cc2O)Br)S(=O)(=O)N"  
O55  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1NC(=O)NCCNCc2ccc(cc2O)Br)S(=O)(=O)N"  
#
_pdbx_chem_comp_identifier.comp_id          O55
_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-[2-[(4-bromanyl-2-oxidanyl-phenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
O55  "Create component"  2020-02-05  PDBE  
O55  "Initial release"   2020-09-23  RCSB  
##
