data_0BO
# 
_chem_comp.id                                    0BO 
_chem_comp.name                                  "N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepiperidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-1-benzofuran-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H40 N4 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-09-29 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        552.662 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0BO 
_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        8GXI 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              Y 
# 
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 
0BO C10 C1  C 0 1 N N N N N N 9.901  15.465 26.245 -1.612 4.140  1.037  C10 0BO 1  
0BO C15 C2  C 0 1 Y N N N N N 11.831 8.103  22.933 -5.735 -1.350 -1.068 C15 0BO 2  
0BO C17 C3  C 0 1 Y N N N N N 13.366 6.410  23.854 -7.659 -2.741 -0.792 C17 0BO 3  
0BO C20 C4  C 0 1 Y N N N N N 12.304 9.004  23.903 -5.051 -2.087 -0.082 C20 0BO 4  
0BO C24 C5  C 0 1 N N S N N N 10.076 15.415 19.385 3.426  -0.237 0.592  C24 0BO 5  
0BO C14 C6  C 0 1 Y N N N N N 10.831 8.833  22.148 -4.795 -0.323 -1.517 C14 0BO 6  
0BO C18 C7  C 0 1 Y N N N N N 13.841 7.324  24.827 -6.993 -3.464 0.188  C18 0BO 7  
0BO C19 C8  C 0 1 Y N N N N N 13.315 8.622  24.860 -5.699 -3.148 0.540  C19 0BO 8  
0BO C25 C9  C 0 1 N N N N N N 9.568  14.772 18.057 4.534  -0.139 -0.459 C25 0BO 9  
0BO C02 C10 C 0 1 N N N N N N 10.237 14.244 21.592 1.037  0.013  0.181  C02 0BO 10 
0BO C03 C11 C 0 1 N N S N N N 9.511  13.737 22.848 -0.151 0.827  -0.265 C03 0BO 11 
0BO C04 C12 C 0 1 N N N N N N 9.887  14.791 23.913 -0.276 2.072  0.616  C04 0BO 12 
0BO C05 C13 C 0 1 N N N N N N 9.501  14.289 25.331 -1.404 2.960  0.087  C05 0BO 13 
0BO C06 C14 C 0 1 N N N N N N 8.001  13.943 25.275 -1.032 3.482  -1.302 C06 0BO 14 
0BO C07 C15 C 0 1 N N N N N N 7.091  15.162 25.475 -2.160 4.371  -1.832 C07 0BO 15 
0BO C08 C16 C 0 1 N N N N N N 7.537  16.114 26.621 -2.368 5.551  -0.881 C08 0BO 16 
0BO C09 C17 C 0 1 N N N N N N 8.842  15.718 27.321 -2.740 5.028  0.508  C09 0BO 17 
0BO C12 C18 C 0 1 N N N N N N 9.944  11.337 22.300 -2.439 0.298  -0.915 C12 0BO 18 
0BO C13 C19 C 0 1 Y N N N N N 10.761 10.111 22.734 -3.660 -0.511 -0.796 C13 0BO 19 
0BO C16 C20 C 0 1 Y N N N N N 12.376 6.783  22.915 -7.044 -1.690 -1.414 C16 0BO 20 
0BO C26 C21 C 0 1 N N S N N N 10.086 13.291 18.095 4.056  -0.779 -1.764 C26 0BO 21 
0BO C27 C22 C 0 1 N N N N N N 11.536 13.224 18.082 3.852  -2.280 -1.551 C27 0BO 22 
0BO C28 C23 C 0 1 N N N N N N 12.038 11.853 17.981 3.646  -2.941 -2.919 C28 0BO 23 
0BO C29 C24 C 0 1 N N N N N N 11.699 11.291 16.621 4.953  -2.853 -3.707 C29 0BO 24 
0BO C31 C25 C 0 1 N N N N N N 9.382  12.551 16.893 5.084  -0.552 -2.836 C31 0BO 25 
0BO C33 C26 C 0 1 N N R N N N 9.750  16.895 19.531 3.940  0.303  1.928  C33 0BO 26 
0BO C35 C27 C 0 1 N N N N N N 10.602 17.828 18.685 2.849  0.207  2.962  C35 0BO 27 
0BO C37 C28 C 0 1 N N N N N N 12.290 19.716 18.702 1.331  -1.094 4.356  C37 0BO 28 
0BO C38 C29 C 0 1 N N N N N N 13.300 20.432 19.604 0.457  -2.350 4.347  C38 0BO 29 
0BO C39 C30 C 0 1 N N N N N N 13.762 19.299 18.681 1.491  -2.145 5.456  C39 0BO 30 
0BO N11 N1  N 0 1 N N N N N N 10.132 12.491 23.186 -1.368 0.020  -0.146 N11 0BO 31 
0BO N23 N2  N 0 1 N N N N N N 9.416  14.876 20.571 2.271  0.554  0.158  N23 0BO 32 
0BO N30 N3  N 0 1 N N N N N N 10.268 11.523 16.201 5.456  -1.486 -3.710 N30 0BO 33 
0BO N36 N4  N 0 1 N N N N N N 11.428 18.788 19.439 2.392  -1.001 3.350  N36 0BO 34 
0BO O01 O1  O 0 1 N N N N N N 11.426 14.152 21.416 0.882  -1.128 0.561  O01 0BO 35 
0BO O21 O2  O 0 1 Y N N N N N 11.650 10.201 23.749 -3.821 -1.553 0.046  O21 0BO 36 
0BO O22 O3  O 0 1 N N N N N N 9.312  11.420 21.285 -2.395 1.220  -1.708 O22 0BO 37 
0BO O32 O4  O 0 1 N N N N N N 8.222  12.748 16.615 5.603  0.542  -2.911 O32 0BO 38 
0BO O34 O5  O 0 1 N N N N N N 9.860  17.320 20.917 4.330  1.668  1.772  O34 0BO 39 
0BO O40 O6  O 0 1 N N N N N N 10.620 17.732 17.516 2.381  1.216  3.446  O40 0BO 40 
0BO H1  H1  H 0 1 N N N N N N 10.859 15.230 26.733 -1.877 3.768  2.027  H1  0BO 41 
0BO H2  H2  H 0 1 N N N N N N 10.014 16.372 25.633 -0.692 4.721  1.102  H2  0BO 42 
0BO H3  H3  H 0 1 N N N N N N 13.768 5.408  23.829 -8.673 -3.001 -1.056 H3  0BO 43 
0BO H4  H4  H 0 1 N N N N N N 11.164 15.272 19.457 3.128  -1.279 0.711  H4  0BO 44 
0BO H5  H5  H 0 1 N N N N N N 10.268 8.468  21.301 -4.969 0.431  -2.270 H5  0BO 45 
0BO H6  H6  H 0 1 N N N N N N 14.599 7.024  25.535 -7.495 -4.284 0.680  H6  0BO 46 
0BO H7  H7  H 0 1 N N N N N N 13.663 9.332  25.596 -5.188 -3.724 1.298  H7  0BO 47 
0BO H8  H8  H 0 1 N N N N N N 9.982  15.304 17.188 4.777  0.909  -0.635 H8  0BO 48 
0BO H9  H9  H 0 1 N N N N N N 8.469  14.796 18.012 5.420  -0.663 -0.101 H9  0BO 49 
0BO H10 H10 H 0 1 N N N N N N 8.423  13.668 22.700 -0.015 1.129  -1.303 H10 0BO 50 
0BO H11 H11 H 0 1 N N N N N N 10.971 14.973 23.876 -0.500 1.771  1.640  H11 0BO 51 
0BO H12 H12 H 0 1 N N N N N N 9.350  15.728 23.701 0.662  2.626  0.597  H12 0BO 52 
0BO H13 H13 H 0 1 N N N N N N 10.088 13.394 25.586 -2.324 2.379  0.022  H13 0BO 53 
0BO H14 H14 H 0 1 N N N N N N 7.781  13.500 24.292 -0.112 4.063  -1.237 H14 0BO 54 
0BO H15 H15 H 0 1 N N N N N N 7.782  13.210 26.065 -0.883 2.641  -1.979 H15 0BO 55 
0BO H16 H16 H 0 1 N N N N N N 7.074  15.737 24.537 -1.895 4.743  -2.821 H16 0BO 56 
0BO H17 H17 H 0 1 N N N N N N 6.077  14.801 25.702 -3.080 3.790  -1.897 H17 0BO 57 
0BO H18 H18 H 0 1 N N N N N N 7.669  17.120 26.197 -1.448 6.132  -0.817 H18 0BO 58 
0BO H19 H19 H 0 1 N N N N N N 6.738  16.137 27.376 -3.171 6.184  -1.258 H19 0BO 59 
0BO H20 H20 H 0 1 N N N N N N 8.685  14.804 27.912 -3.660 4.447  0.443  H20 0BO 60 
0BO H21 H21 H 0 1 N N N N N N 9.171  16.532 27.984 -2.888 5.870  1.185  H21 0BO 61 
0BO H22 H22 H 0 1 N N N N N N 12.031 6.068  22.183 -7.569 -1.125 -2.170 H22 0BO 62 
0BO H23 H23 H 0 1 N N N N N N 9.715  12.835 19.025 3.113  -0.324 -2.066 H23 0BO 63 
0BO H24 H24 H 0 1 N N N N N N 11.917 13.670 19.012 4.732  -2.705 -1.067 H24 0BO 64 
0BO H25 H25 H 0 1 N N N N N N 11.907 13.799 17.221 2.975  -2.446 -0.926 H25 0BO 65 
0BO H26 H26 H 0 1 N N N N N N 11.571 11.233 18.761 3.371  -3.987 -2.782 H26 0BO 66 
0BO H27 H27 H 0 1 N N N N N N 13.130 11.851 18.117 2.854  -2.422 -3.459 H27 0BO 67 
0BO H28 H28 H 0 1 N N N N N N 11.883 10.207 16.639 5.694  -3.509 -3.251 H28 0BO 68 
0BO H29 H29 H 0 1 N N N N N N 12.359 11.762 15.878 4.775  -3.171 -4.735 H29 0BO 69 
0BO H30 H30 H 0 1 N N N N N N 8.705  17.031 19.215 4.799  -0.286 2.250  H30 0BO 70 
0BO H31 H31 H 0 1 N N N N N N 11.889 20.260 17.834 0.854  -0.151 4.625  H31 0BO 71 
0BO H32 H32 H 0 1 N N N N N N 13.272 20.278 20.693 -0.594 -2.233 4.610  H32 0BO 72 
0BO H33 H33 H 0 1 N N N N N N 13.591 21.471 19.388 0.672  -3.106 3.592  H33 0BO 73 
0BO H34 H34 H 0 1 N N N N N N 14.066 18.332 19.107 2.385  -2.767 5.432  H34 0BO 74 
0BO H35 H35 H 0 1 N N N N N N 14.385 19.524 17.803 1.120  -1.894 6.450  H35 0BO 75 
0BO H36 H36 H 0 1 N N N N N N 10.686 12.409 24.014 -1.403 -0.715 0.486  H36 0BO 76 
0BO H37 H37 H 0 1 N N N N N N 8.424  14.940 20.679 2.395  1.467  -0.146 H37 0BO 77 
0BO H38 H38 H 0 1 N N N N N N 9.890  10.986 15.446 6.103  -1.241 -4.390 H38 0BO 78 
0BO H39 H39 H 0 1 N N N N N N 11.401 18.806 20.438 2.766  -1.808 2.963  H39 0BO 79 
0BO H40 H40 H 0 1 N N N N N N 9.334  16.750 21.466 3.614  2.252  1.485  H40 0BO 80 
# 
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 
0BO N30 C29 SING N N 1  
0BO N30 C31 SING N N 2  
0BO O32 C31 DOUB N N 3  
0BO C29 C28 SING N N 4  
0BO C31 C26 SING N N 5  
0BO O40 C35 DOUB N N 6  
0BO C28 C27 SING N N 7  
0BO C25 C26 SING N N 8  
0BO C25 C24 SING N N 9  
0BO C27 C26 SING N N 10 
0BO C39 C37 SING N N 11 
0BO C39 C38 SING N N 12 
0BO C35 N36 SING N N 13 
0BO C35 C33 SING N N 14 
0BO C37 N36 SING N N 15 
0BO C37 C38 SING N N 16 
0BO C24 C33 SING N N 17 
0BO C24 N23 SING N N 18 
0BO C33 O34 SING N N 19 
0BO N23 C02 SING N N 20 
0BO O22 C12 DOUB N N 21 
0BO O01 C02 DOUB N N 22 
0BO C02 C03 SING N N 23 
0BO C14 C13 DOUB Y N 24 
0BO C14 C15 SING Y N 25 
0BO C12 C13 SING N N 26 
0BO C12 N11 SING N N 27 
0BO C13 O21 SING Y N 28 
0BO C03 N11 SING N N 29 
0BO C03 C04 SING N N 30 
0BO C16 C15 DOUB Y N 31 
0BO C16 C17 SING Y N 32 
0BO C15 C20 SING Y N 33 
0BO O21 C20 SING Y N 34 
0BO C17 C18 DOUB Y N 35 
0BO C20 C19 DOUB Y N 36 
0BO C04 C05 SING N N 37 
0BO C18 C19 SING Y N 38 
0BO C06 C05 SING N N 39 
0BO C06 C07 SING N N 40 
0BO C05 C10 SING N N 41 
0BO C07 C08 SING N N 42 
0BO C10 C09 SING N N 43 
0BO C08 C09 SING N N 44 
0BO C10 H1  SING N N 45 
0BO C10 H2  SING N N 46 
0BO C17 H3  SING N N 47 
0BO C24 H4  SING N N 48 
0BO C14 H5  SING N N 49 
0BO C18 H6  SING N N 50 
0BO C19 H7  SING N N 51 
0BO C25 H8  SING N N 52 
0BO C25 H9  SING N N 53 
0BO C03 H10 SING N N 54 
0BO C04 H11 SING N N 55 
0BO C04 H12 SING N N 56 
0BO C05 H13 SING N N 57 
0BO C06 H14 SING N N 58 
0BO C06 H15 SING N N 59 
0BO C07 H16 SING N N 60 
0BO C07 H17 SING N N 61 
0BO C08 H18 SING N N 62 
0BO C08 H19 SING N N 63 
0BO C09 H20 SING N N 64 
0BO C09 H21 SING N N 65 
0BO C16 H22 SING N N 66 
0BO C26 H23 SING N N 67 
0BO C27 H24 SING N N 68 
0BO C27 H25 SING N N 69 
0BO C28 H26 SING N N 70 
0BO C28 H27 SING N N 71 
0BO C29 H28 SING N N 72 
0BO C29 H29 SING N N 73 
0BO C33 H30 SING N N 74 
0BO C37 H31 SING N N 75 
0BO C38 H32 SING N N 76 
0BO C38 H33 SING N N 77 
0BO C39 H34 SING N N 78 
0BO C39 H35 SING N N 79 
0BO N11 H36 SING N N 80 
0BO N23 H37 SING N N 81 
0BO N30 H38 SING N N 82 
0BO N36 H39 SING N N 83 
0BO O34 H40 SING N N 84 
# 
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 
0BO InChI            InChI                1.06  "InChI=1S/C30H40N4O6/c35-26(30(39)32-21-12-13-21)22(16-20-10-6-14-31-27(20)36)33-28(37)23(15-18-7-2-1-3-8-18)34-29(38)25-17-19-9-4-5-11-24(19)40-25/h4-5,9,11,17-18,20-23,26,35H,1-3,6-8,10,12-16H2,(H,31,36)(H,32,39)(H,33,37)(H,34,38)/t20-,22-,23-,26+/m0/s1" 
0BO InChIKey         InChI                1.06  FLHCDUBGBDAQOK-PETUGJSASA-N                                                                                                                                                                                                                                      
0BO SMILES_CANONICAL CACTVS               3.385 "O[C@H]([C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)c3oc4ccccc4c3)C(=O)NC5CC5"                                                                                                                                                                            
0BO SMILES           CACTVS               3.385 "O[CH]([CH](C[CH]1CCCNC1=O)NC(=O)[CH](CC2CCCCC2)NC(=O)c3oc4ccccc4c3)C(=O)NC5CC5"                                                                                                                                                                                 
0BO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cc(o2)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](C[C@@H]4CCCNC4=O)[C@H](C(=O)NC5CC5)O"                                                                                                                                                                      
0BO SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cc(o2)C(=O)NC(CC3CCCCC3)C(=O)NC(CC4CCCNC4=O)C(C(=O)NC5CC5)O"                                                                                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           0BO 
_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        "~{N}-[(2~{S})-3-cyclohexyl-1-[[(2~{S},3~{R})-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepiperidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-1-benzofuran-2-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 
0BO "Create component" 2022-09-29 PDBC 
0BO "Initial release"  2023-09-27 RCSB 
0BO "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            0BO 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C33 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
