data_WHK
# 
_chem_comp.id                                    WHK 
_chem_comp.name                                  "1-[1,1-bis(oxidanyl)-3,4-dihydro-2,1$l^{4}-benzoxaborinin-7-yl]-3-(phenylmethyl)thiourea" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H18 B N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-10-04 
_chem_comp.pdbx_modified_date                    2024-10-11 
_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                        329.202 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WHK 
_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        8QQ9 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
WHK C4   C1  C 0 1 Y N N N N N -48.496 1.623  18.083 3.095  -0.053 0.254  C4   WHK 1  
WHK C5   C2  C 0 1 Y N N N N N -48.302 1.120  16.787 1.719  -0.093 0.389  C5   WHK 2  
WHK C10  C3  C 0 1 N N N N N N -51.081 1.275  13.099 -3.271 0.520  -0.638 C10  WHK 3  
WHK C11  C4  C 0 1 Y N N N N N -52.486 0.829  13.410 -4.708 0.354  -0.216 C11  WHK 4  
WHK C12  C5  C 0 1 Y N N N N N -53.526 1.115  12.530 -5.204 1.084  0.848  C12  WHK 5  
WHK C16  C6  C 0 1 Y N N N N N -52.765 0.085  14.551 -5.532 -0.523 -0.896 C16  WHK 6  
WHK O1   O1  O 0 1 N N N N N N -46.617 3.210  18.761 3.632  1.918  -0.983 O1   WHK 7  
WHK B2   B1  B 0 1 N N N N N N -48.100 3.097  18.511 3.817  1.325  0.235  B2   WHK 8  
WHK O3   O2  O 0 1 N N N N N N -48.457 4.023  17.470 3.295  2.125  1.213  O3   WHK 9  
WHK C6   C7  C 0 1 Y N N N N N -48.754 -0.151 16.416 1.056  -1.312 0.406  C6   WHK 10 
WHK N7   N1  N 0 1 N N N N N N -48.684 -0.666 15.097 -0.336 -1.352 0.544  N7   WHK 11 
WHK C8   C8  C 0 1 N N N N N N -49.444 -0.344 14.020 -1.105 -0.472 -0.127 C8   WHK 12 
WHK N9   N2  N 0 1 N N N N N N -50.147 0.796  14.107 -2.435 -0.437 0.090  N9   WHK 13 
WHK C13  C9  C 0 1 Y N N N N N -54.812 0.664  12.788 -6.522 0.933  1.236  C13  WHK 14 
WHK C14  C10 C 0 1 Y N N N N N -55.073 -0.077 13.923 -7.345 0.052  0.559  C14  WHK 15 
WHK C15  C11 C 0 1 Y N N N N N -54.050 -0.365 14.804 -6.851 -0.674 -0.508 C15  WHK 16 
WHK S17  S1  S 0 1 N N N N N N -49.498 -1.352 12.657 -0.393 0.601  -1.255 S17  WHK 17 
WHK C18  C12 C 0 1 Y N N N N N -49.399 -0.945 17.346 1.778  -2.492 0.285  C18  WHK 18 
WHK C19  C13 C 0 1 Y N N N N N -49.603 -0.479 18.629 3.151  -2.446 0.150  C19  WHK 19 
WHK C20  C14 C 0 1 Y N N N N N -49.162 0.786  19.005 3.810  -1.228 0.131  C20  WHK 20 
WHK C21  C15 C 0 1 N N N N N N -49.477 1.237  20.406 5.311  -1.204 -0.014 C21  WHK 21 
WHK C22  C16 C 0 1 N N N N N N -48.841 2.560  20.738 5.759  0.199  -0.430 C22  WHK 22 
WHK O23  O3  O 0 1 N N N N N N -48.955 3.466  19.656 5.154  1.154  0.457  O23  WHK 23 
WHK H5   H1  H 0 1 N N N N N N -47.790 1.730  16.057 1.159  0.826  0.483  H5   WHK 24 
WHK H10A H2  H 0 0 N N N N N N -51.050 2.374  13.073 -3.184 0.336  -1.709 H10A WHK 25 
WHK H10B H3  H 0 0 N N N N N N -50.786 0.877  12.117 -2.941 1.534  -0.415 H10B WHK 26 
WHK H12  H4  H 0 1 N N N N N N -53.330 1.693  11.639 -4.561 1.773  1.377  H12  WHK 27 
WHK H16  H5  H 0 1 N N N N N N -51.972 -0.144 15.247 -5.146 -1.090 -1.730 H16  WHK 28 
WHK H1   H6  H 0 1 N N N N N N -46.364 2.604  19.447 4.054  2.785  -1.067 H1   WHK 29 
WHK H3   H7  H 0 1 N N N N N N -49.390 3.965  17.300 3.696  3.004  1.259  H3   WHK 30 
WHK H7   H8  H 0 1 N N N N N N -47.981 -1.359 14.939 -0.747 -2.014 1.122  H7   WHK 31 
WHK H9   H9  H 0 1 N N N N N N -50.020 1.358  14.925 -2.838 -1.046 0.729  H9   WHK 32 
WHK H13  H10 H 0 1 N N N N N N -55.611 0.893  12.099 -6.909 1.503  2.068  H13  WHK 33 
WHK H14  H11 H 0 1 N N N N N N -56.074 -0.430 14.121 -8.375 -0.067 0.862  H14  WHK 34 
WHK H15  H12 H 0 1 N N N N N N -54.252 -0.943 15.693 -7.493 -1.362 -1.037 H15  WHK 35 
WHK H18  H13 H 0 1 N N N N N N -49.743 -1.930 17.068 1.267  -3.443 0.296  H18  WHK 36 
WHK H19  H14 H 0 1 N N N N N N -50.111 -1.103 19.349 3.714  -3.363 0.056  H19  WHK 37 
WHK H21A H15 H 0 0 N N N N N N -50.568 1.333  20.510 5.772  -1.464 0.939  H21A WHK 38 
WHK H21B H16 H 0 0 N N N N N N -49.107 0.480  21.113 5.614  -1.923 -0.774 H21B WHK 39 
WHK H22A H17 H 0 0 N N N N N N -49.341 2.988  21.619 6.844  0.273  -0.357 H22A WHK 40 
WHK H22B H18 H 0 0 N N N N N N -47.776 2.400  20.962 5.446  0.393  -1.456 H22B WHK 41 
# 
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 
WHK O1  B2   SING N N 1  
WHK B2  O3   SING N N 2  
WHK B2  C4   SING N N 3  
WHK C4  C5   DOUB Y N 4  
WHK C5  C6   SING Y N 5  
WHK C6  N7   SING N N 6  
WHK N7  C8   SING N N 7  
WHK C8  N9   SING N N 8  
WHK N9  C10  SING N N 9  
WHK C10 C11  SING N N 10 
WHK C11 C12  DOUB Y N 11 
WHK C12 C13  SING Y N 12 
WHK C13 C14  DOUB Y N 13 
WHK C14 C15  SING Y N 14 
WHK C15 C16  DOUB Y N 15 
WHK C8  S17  DOUB N N 16 
WHK C6  C18  DOUB Y N 17 
WHK C18 C19  SING Y N 18 
WHK C19 C20  DOUB Y N 19 
WHK C20 C21  SING N N 20 
WHK C21 C22  SING N N 21 
WHK C22 O23  SING N N 22 
WHK O23 B2   SING N N 23 
WHK C20 C4   SING Y N 24 
WHK C16 C11  SING Y N 25 
WHK C5  H5   SING N N 26 
WHK C10 H10A SING N N 27 
WHK C10 H10B SING N N 28 
WHK C12 H12  SING N N 29 
WHK C16 H16  SING N N 30 
WHK O1  H1   SING N N 31 
WHK O3  H3   SING N N 32 
WHK N7  H7   SING N N 33 
WHK N9  H9   SING N N 34 
WHK C13 H13  SING N N 35 
WHK C14 H14  SING N N 36 
WHK C15 H15  SING N N 37 
WHK C18 H18  SING N N 38 
WHK C19 H19  SING N N 39 
WHK C21 H21A SING N N 40 
WHK C21 H21B SING N N 41 
WHK C22 H22A SING N N 42 
WHK C22 H22B SING N N 43 
# 
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 
WHK InChI            InChI                1.06  "InChI=1S/C16H18BN2O3S/c20-17(21)15-10-14(7-6-13(15)8-9-22-17)19-16(23)18-11-12-4-2-1-3-5-12/h1-7,10,20-21H,8-9,11H2,(H2,18,19,23)" 
WHK InChIKey         InChI                1.06  KMRYUJCFQYONOL-UHFFFAOYSA-N                                                                                                         
WHK SMILES_CANONICAL CACTVS               3.385 "O[B]1(O)OCCc2ccc(NC(=S)NCc3ccccc3)cc12"                                                                                            
WHK SMILES           CACTVS               3.385 "O[B]1(O)OCCc2ccc(NC(=S)NCc3ccccc3)cc12"                                                                                            
WHK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "B1(c2cc(ccc2CCO1)NC(=S)NCc3ccccc3)(O)O"                                                                                            
WHK SMILES           "OpenEye OEToolkits" 2.0.7 "B1(c2cc(ccc2CCO1)NC(=S)NCc3ccccc3)(O)O"                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           WHK 
_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-[1,1-bis(oxidanyl)-3,4-dihydro-2,1$l^{4}-benzoxaborinin-7-yl]-3-(phenylmethyl)thiourea" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
WHK "Create component" 2023-10-04 PDBE 
WHK "Initial release"  2024-10-16 RCSB 
# 
