data_O5T
#

_chem_comp.id                                   O5T
_chem_comp.name                                 "1-[2-[(4-bromanyl-2-oxidanyl-phenyl)methylamino]ethyl]-3-(3-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                    O5T
_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       6Y00
_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
O5T  C15  C1   C   0  1  N  N  N  -17.969  33.760  48.675   0.458  -1.133   0.229  C15   O5T   1  
O5T  N14  N1   N   0  1  N  N  N  -18.086  33.437  47.219   1.678  -1.921   0.418  N14   O5T   2  
O5T  C18  C2   C   0  1  N  N  N  -20.399  36.469  49.400  -3.181  -2.005   0.663  C18   O5T   3  
O5T  C10  C3   C   0  1  Y  N  N  -17.825  36.738  41.485   7.714  -0.457  -0.610  C10   O5T   4  
O5T  C21  C4   C   0  1  Y  N  N  -20.983  37.871  45.893  -6.179   0.184   1.356  C21   O5T   5  
O5T  C22  C5   C   0  1  Y  N  N  -21.919  36.946  45.415  -6.678   0.386   0.082  C22   O5T   6  
O5T  C12  C6   C   0  1  N  N  N  -17.994  34.487  46.207   2.884  -1.363   0.191  C12   O5T   7  
O5T  C24  C7   C   0  1  Y  N  N  -22.376  35.864  46.213  -6.047  -0.185  -1.007  C24   O5T   8  
O5T  C25  C8   C   0  1  Y  N  N  -21.877  35.722  47.509  -4.912  -0.961  -0.821  C25   O5T   9  
O5T  C05  C9   C   0  1  Y  N  N  -17.276  35.465  41.484   6.721   0.350  -0.087  C05   O5T  10  
O5T  C06  C10  C   0  1  Y  N  N  -17.373  34.621  42.581   5.490  -0.187   0.237  C06   O5T  11  
O5T  C07  C11  C   0  1  Y  N  N  -18.032  35.057  43.690   5.251  -1.540   0.037  C07   O5T  12  
O5T  C08  C12  C   0  1  Y  N  N  -18.598  36.344  43.713   6.251  -2.349  -0.489  C08   O5T  13  
O5T  C09  C13  C   0  1  Y  N  N  -18.491  37.179  42.615   7.479  -1.805  -0.811  C09   O5T  14  
O5T  C16  C14  C   0  1  N  N  N  -19.240  34.379  49.193  -0.763  -1.997   0.551  C16   O5T  15  
O5T  C19  C15  C   0  1  Y  N  N  -20.946  36.635  47.995  -4.414  -1.162   0.458  C19   O5T  16  
O5T  C20  C16  C   0  1  Y  N  N  -20.486  37.728  47.185  -5.048  -0.589   1.543  C20   O5T  17  
O5T  N01  N2   N   0  1  N  N  N  -16.160  36.241  39.046   6.591   2.853  -1.225  N01   O5T  18  
O5T  N11  N3   N   0  1  N  N  N  -18.110  34.095  44.828   4.006  -2.088   0.365  N11   O5T  19  
O5T  N17  N4   N   0  1  N  N  N  -19.088  35.835  49.311  -1.986  -1.206   0.362  N17   O5T  20  
O5T  O03  O1   O   0  1  N  N  N  -14.968  34.178  40.501   6.113   2.493   1.170  O03   O5T  21  
O5T  O04  O2   O   0  1  N  N  N  -17.347  33.692  39.399   8.434   2.211   0.286  O04   O5T  22  
O5T  O13  O3   O   0  1  N  N  N  -17.837  35.603  46.509   2.959  -0.204  -0.170  O13   O5T  23  
O5T  O26  O4   O   0  1  N  N  N  -22.315  34.672  48.298  -4.290  -1.524  -1.890  O26   O5T  24  
O5T  S02  S1   S   0  1  N  N  N  -16.401  34.860  40.006   7.025   2.067   0.167  S02   O5T  25  
O5T  BR1  BR1  BR  0  0  N  N  N  -22.618  37.114  43.619  -8.226   1.443  -0.169  BR23  O5T  26  
O5T  H1   H1   H   0  1  N  N  N  -17.766  32.835  49.234   0.478  -0.269   0.894  H1    O5T  27  
O5T  H2   H2   H   0  1  N  N  N  -17.139  34.467  48.821   0.401  -0.794  -0.805  H2    O5T  28  
O5T  H3   H3   H   0  1  N  N  N  -18.229  32.489  46.934   1.619  -2.845   0.706  H3    O5T  29  
O5T  H4   H4   H   0  1  N  N  N  -20.304  37.454  49.880  -3.141  -2.343   1.698  H4    O5T  30  
O5T  H5   H5   H   0  1  N  N  N  -21.078  35.837  49.991  -3.217  -2.869  -0.001  H5    O5T  31  
O5T  H6   H6   H   0  1  N  N  N  -17.734  37.375  40.618   8.673  -0.033  -0.867  H6    O5T  32  
O5T  H7   H7   H   0  1  N  N  N  -20.651  38.686  45.267  -6.670   0.634   2.206  H7    O5T  33  
O5T  H8   H8   H   0  1  N  N  N  -23.098  35.162  45.823  -6.437  -0.028  -2.002  H8    O5T  34  
O5T  H9   H9   H   0  1  N  N  N  -16.933  33.635  42.556   4.715   0.444   0.646  H9    O5T  35  
O5T  H10  H10  H   0  1  N  N  N  -19.121  36.684  44.595   6.068  -3.402  -0.645  H10   O5T  36  
O5T  H11  H11  H   0  1  N  N  N  -18.924  38.168  42.640   8.255  -2.432  -1.224  H11   O5T  37  
O5T  H12  H12  H   0  1  N  N  N  -20.062  34.155  48.497  -0.782  -2.860  -0.113  H12   O5T  38  
O5T  H13  H13  H   0  1  N  N  N  -19.472  33.957  50.182  -0.705  -2.335   1.586  H13   O5T  39  
O5T  H14  H14  H   0  1  N  N  N  -19.763  38.430  47.574  -4.657  -0.742   2.539  H14   O5T  40  
O5T  H15  H15  H   0  1  N  N  N  -15.563  36.882  39.528   7.249   3.368  -1.717  H15   O5T  41  
O5T  H16  H16  H   0  1  N  N  N  -15.735  35.975  38.181   5.678   2.799  -1.548  H16   O5T  42  
O5T  H17  H17  H   0  1  N  N  N  -18.250  33.127  44.621   3.951  -2.990   0.717  H17   O5T  43  
O5T  H18  H18  H   0  1  N  N  N  -18.561  36.047  50.134  -1.963  -0.365   0.920  H18   O5T  44  
O5T  H20  H20  H   0  1  N  N  N  -21.887  34.712  49.145  -3.605  -0.968  -2.284  H20   O5T  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
O5T  N01  S02  SING  N  N   1  
O5T  O04  S02  DOUB  N  N   2  
O5T  S02  O03  DOUB  N  N   3  
O5T  S02  C05  SING  N  N   4  
O5T  C05  C10  DOUB  Y  N   5  
O5T  C05  C06  SING  Y  N   6  
O5T  C10  C09  SING  Y  N   7  
O5T  C06  C07  DOUB  Y  N   8  
O5T  C09  C08  DOUB  Y  N   9  
O5T  BR1  C22  SING  N  N  10  
O5T  C07  C08  SING  Y  N  11  
O5T  C07  N11  SING  N  N  12  
O5T  N11  C12  SING  N  N  13  
O5T  C22  C21  DOUB  Y  N  14  
O5T  C22  C24  SING  Y  N  15  
O5T  C21  C20  SING  Y  N  16  
O5T  C12  O13  DOUB  N  N  17  
O5T  C12  N14  SING  N  N  18  
O5T  C24  C25  DOUB  Y  N  19  
O5T  C20  C19  DOUB  Y  N  20  
O5T  N14  C15  SING  N  N  21  
O5T  C25  C19  SING  Y  N  22  
O5T  C25  O26  SING  N  N  23  
O5T  C19  C18  SING  N  N  24  
O5T  C15  C16  SING  N  N  25  
O5T  C16  N17  SING  N  N  26  
O5T  N17  C18  SING  N  N  27  
O5T  C15  H1   SING  N  N  28  
O5T  C15  H2   SING  N  N  29  
O5T  N14  H3   SING  N  N  30  
O5T  C18  H4   SING  N  N  31  
O5T  C18  H5   SING  N  N  32  
O5T  C10  H6   SING  N  N  33  
O5T  C21  H7   SING  N  N  34  
O5T  C24  H8   SING  N  N  35  
O5T  C06  H9   SING  N  N  36  
O5T  C08  H10  SING  N  N  37  
O5T  C09  H11  SING  N  N  38  
O5T  C16  H12  SING  N  N  39  
O5T  C16  H13  SING  N  N  40  
O5T  C20  H14  SING  N  N  41  
O5T  N01  H15  SING  N  N  42  
O5T  N01  H16  SING  N  N  43  
O5T  N11  H17  SING  N  N  44  
O5T  N17  H18  SING  N  N  45  
O5T  O26  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
O5T  InChI             InChI                 1.03   "InChI=1S/C16H19BrN4O4S/c17-12-5-4-11(15(22)8-12)10-19-6-7-20-16(23)21-13-2-1-3-14(9-13)26(18,24)25/h1-5,8-9,19,22H,6-7,10H2,(H2,18,24,25)(H2,20,21,23)"  
O5T  InChIKey          InChI                 1.03   ULOQNGFDQUGKSY-UHFFFAOYSA-N  
O5T  SMILES_CANONICAL  CACTVS                3.385  "N[S](=O)(=O)c1cccc(NC(=O)NCCNCc2ccc(Br)cc2O)c1"  
O5T  SMILES            CACTVS                3.385  "N[S](=O)(=O)c1cccc(NC(=O)NCCNCc2ccc(Br)cc2O)c1"  
O5T  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(cc(c1)S(=O)(=O)N)NC(=O)NCCNCc2ccc(cc2O)Br"  
O5T  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(cc(c1)S(=O)(=O)N)NC(=O)NCCNCc2ccc(cc2O)Br"  
#
_pdbx_chem_comp_identifier.comp_id          O5T
_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-(3-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
O5T  "Create component"  2020-02-05  PDBE  
O5T  "Initial release"   2020-09-23  RCSB  
##
