data_O4U
# 
_chem_comp.id                                    O4U 
_chem_comp.name                                  "~{N}-methyl-1-[4-[[[1-methyl-5-(phenylmethyl)pyrazol-3-yl]carbonylamino]methyl]phenyl]benzimidazole-5-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H26 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-01-23 
_chem_comp.pdbx_modified_date                    2024-01-26 
_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                        478.545 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     O4U 
_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        8I2N 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
O4U C7  C1  C 0 1 Y N N N N N 13.706 16.771 20.055 7.412   1.476  0.022  C7  O4U 1  
O4U C6  C2  C 0 1 Y N N N N N 12.988 16.826 21.242 6.051   1.673  0.246  C6  O4U 2  
O4U C1  C3  C 0 1 N N N N N N 13.915 16.340 17.599 9.335   -0.032 -0.423 C1  O4U 3  
O4U C5  C4  C 0 1 Y N N N N N 11.648 16.478 21.247 5.184   0.564  0.267  C5  O4U 4  
O4U C4  C5  C 0 1 Y N N N N N 11.021 16.091 20.067 5.684   -0.717 0.065  C4  O4U 5  
O4U C3  C6  C 0 1 Y N N N N N 11.741 16.031 18.879 7.017   -0.906 -0.155 C3  O4U 6  
O4U C2  C7  C 0 1 Y N N N N N 13.089 16.370 18.871 7.894   0.186  -0.184 C2  O4U 7  
O4U C17 C8  C 0 1 Y N N N N N 12.282 17.079 23.312 4.047   2.425  0.623  C17 O4U 8  
O4U C20 C9  C 0 1 N N N N N N 14.156 15.847 15.220 11.234  -1.497 -0.848 C20 O4U 9  
O4U C27 C10 C 0 1 Y N N N N N 10.071 16.461 23.045 2.737   0.335  0.612  C27 O4U 10 
O4U C28 C11 C 0 1 Y N N N N N 9.937  15.862 24.295 1.890   0.530  1.694  C28 O4U 11 
O4U C29 C12 C 0 1 Y N N N N N 8.723  15.638 24.905 0.718   -0.195 1.792  C29 O4U 12 
O4U C30 C13 C 0 1 Y N N N N N 7.557  16.020 24.270 0.389   -1.115 0.813  C30 O4U 13 
O4U C31 C14 C 0 1 Y N N N N N 7.633  16.626 23.019 1.231   -1.312 -0.266 C31 O4U 14 
O4U C32 C15 C 0 1 Y N N N N N 8.881  16.842 22.444 2.404   -0.590 -0.369 C32 O4U 15 
O4U C33 C16 C 0 1 N N N N N N 6.216  15.759 24.925 -0.890  -1.904 0.923  C33 O4U 16 
O4U C35 C17 C 0 1 N N N N N N 6.529  14.079 26.670 -3.216  -1.693 0.229  C35 O4U 17 
O4U C37 C18 C 0 1 Y N N N N N 6.642  13.808 28.132 -4.308  -0.958 -0.442 C37 O4U 18 
O4U C40 C19 C 0 1 Y N N N N N 6.780  12.762 30.135 -6.280  -0.387 -1.244 C40 O4U 19 
O4U C41 C20 C 0 1 Y N N N N N 6.655  12.549 28.756 -5.656  -1.371 -0.554 C41 O4U 20 
O4U C42 C21 C 0 1 N N N N N N 6.802  11.739 31.250 -7.736  -0.351 -1.630 C42 O4U 21 
O4U C43 C22 C 0 1 Y N N N N N 6.519  10.349 30.739 -8.545  0.209  -0.489 C43 O4U 22 
O4U C44 C23 C 0 1 Y N N N N N 5.262  9.770  30.934 -8.772  1.570  -0.405 C44 O4U 23 
O4U C45 C24 C 0 1 Y N N N N N 4.998  8.473  30.467 -9.514  2.084  0.642  C45 O4U 24 
O4U C46 C25 C 0 1 Y N N N N N 5.998  7.761  29.811 -10.029 1.236  1.606  C46 O4U 25 
O4U C47 C26 C 0 1 Y N N N N N 7.249  8.345  29.610 -9.802  -0.125 1.522  C47 O4U 26 
O4U C48 C27 C 0 1 Y N N N N N 7.509  9.639  30.069 -9.065  -0.639 0.471  C48 O4U 27 
O4U C49 C28 C 0 1 N N N N N N 7.004  14.941 31.523 -5.615  1.796  -2.256 C49 O4U 28 
O4U N14 N1  N 0 1 Y N N N N N 13.349 17.173 22.501 5.290   2.776  0.470  N14 O4U 29 
O4U N16 N2  N 0 1 Y N N N N N 11.294 16.667 22.519 3.924   1.072  0.507  N16 O4U 30 
O4U N18 N3  N 0 1 N N N N N N 13.359 15.980 16.432 9.805   -1.281 -0.612 N18 O4U 31 
O4U N34 N4  N 0 1 N N N N N N 6.392  15.354 26.297 -1.973  -1.175 0.257  N34 O4U 32 
O4U N38 N5  N 0 1 Y N N N N N 6.769  14.772 29.081 -4.212  0.210  -1.046 N38 O4U 33 
O4U N39 N6  N 0 1 Y N N N N N 6.864  14.086 30.308 -5.354  0.556  -1.520 N39 O4U 34 
O4U O19 O1  O 0 1 N N N N N N 15.095 16.697 17.657 10.097  0.915  -0.449 O19 O4U 35 
O4U O36 O2  O 0 1 N N N N N N 6.593  13.153 25.864 -3.440  -2.766 0.756  O36 O4U 36 
O4U H1  H1  H 0 1 N N N N N N 14.752 17.041 20.049 8.088   2.318  0.004  H1  O4U 37 
O4U H2  H2  H 0 1 N N N N N N 9.971  15.836 20.074 5.015   -1.565 0.082  H2  O4U 38 
O4U H3  H3  H 0 1 N N N N N N 11.255 15.722 17.966 7.399   -1.904 -0.311 H3  O4U 39 
O4U H4  H4  H 0 1 N N N N N N 12.236 17.290 24.370 3.231   3.106  0.813  H4  O4U 40 
O4U H5  H5  H 0 1 N N N N N N 13.507 15.545 14.385 11.804  -1.128 0.004  H5  O4U 41 
O4U H6  H6  H 0 1 N N N N N N 14.630 16.811 14.986 11.424  -2.563 -0.977 H6  O4U 42 
O4U H7  H7  H 0 1 N N N N N N 14.933 15.084 15.374 11.539  -0.963 -1.748 H7  O4U 43 
O4U H8  H8  H 0 1 N N N N N N 10.834 15.557 24.814 2.147   1.248  2.459  H8  O4U 44 
O4U H9  H9  H 0 1 N N N N N N 8.683  15.166 25.875 0.058   -0.043 2.633  H9  O4U 45 
O4U H10 H10 H 0 1 N N N N N N 6.734  16.925 22.501 0.972   -2.032 -1.028 H10 O4U 46 
O4U H11 H11 H 0 1 N N N N N N 8.925  17.331 21.482 3.061   -0.744 -1.212 H11 O4U 47 
O4U H12 H12 H 0 1 N N N N N N 5.613  16.679 24.894 -0.760  -2.875 0.446  H12 O4U 48 
O4U H13 H13 H 0 1 N N N N N N 5.695  14.961 24.376 -1.140  -2.046 1.974  H13 O4U 49 
O4U H14 H14 H 0 1 N N N N N N 6.582  11.591 28.262 -6.096  -2.280 -0.171 H14 O4U 50 
O4U H15 H15 H 0 1 N N N N N N 7.795  11.749 31.723 -7.863  0.280  -2.510 H15 O4U 51 
O4U H16 H16 H 0 1 N N N N N N 6.038  12.007 31.995 -8.077  -1.361 -1.856 H16 O4U 52 
O4U H17 H17 H 0 1 N N N N N N 4.489  10.324 31.447 -8.370  2.232  -1.157 H17 O4U 53 
O4U H18 H18 H 0 1 N N N N N N 4.024  8.030  30.616 -9.691  3.147  0.708  H18 O4U 54 
O4U H19 H19 H 0 1 N N N N N N 5.806  6.758  29.458 -10.608 1.638  2.424  H19 O4U 55 
O4U H20 H20 H 0 1 N N N N N N 8.022  7.793  29.096 -10.204 -0.787 2.274  H20 O4U 56 
O4U H21 H21 H 0 1 N N N N N N 8.478  10.087 29.904 -8.888  -1.702 0.405  H21 O4U 57 
O4U H22 H22 H 0 1 N N N N N N 7.008  16.001 31.228 -5.901  2.580  -1.556 H22 O4U 58 
O4U H23 H23 H 0 1 N N N N N N 6.160  14.753 32.203 -4.714  2.097  -2.791 H23 O4U 59 
O4U H24 H24 H 0 1 N N N N N N 7.947  14.699 32.034 -6.423  1.632  -2.969 H24 O4U 60 
O4U H25 H25 H 0 1 N N N N N N 12.376 15.799 16.394 9.197   -2.036 -0.591 H25 O4U 61 
O4U H26 H26 H 0 1 N N N N N N 6.413  16.062 27.003 -1.794  -0.319 -0.163 H26 O4U 62 
# 
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 
O4U C20 N18 SING N N 1  
O4U N18 C1  SING N N 2  
O4U C1  O19 DOUB N N 3  
O4U C1  C2  SING N N 4  
O4U C2  C3  DOUB Y N 5  
O4U C2  C7  SING Y N 6  
O4U C3  C4  SING Y N 7  
O4U C7  C6  DOUB Y N 8  
O4U C4  C5  DOUB Y N 9  
O4U C6  C5  SING Y N 10 
O4U C6  N14 SING Y N 11 
O4U C5  N16 SING Y N 12 
O4U C32 C31 DOUB Y N 13 
O4U C32 C27 SING Y N 14 
O4U N14 C17 DOUB Y N 15 
O4U N16 C27 SING N N 16 
O4U N16 C17 SING Y N 17 
O4U C31 C30 SING Y N 18 
O4U C27 C28 DOUB Y N 19 
O4U C30 C29 DOUB Y N 20 
O4U C30 C33 SING N N 21 
O4U C28 C29 SING Y N 22 
O4U C33 N34 SING N N 23 
O4U O36 C35 DOUB N N 24 
O4U N34 C35 SING N N 25 
O4U C35 C37 SING N N 26 
O4U C37 C41 SING Y N 27 
O4U C37 N38 DOUB Y N 28 
O4U C41 C40 DOUB Y N 29 
O4U N38 N39 SING Y N 30 
O4U C47 C46 DOUB Y N 31 
O4U C47 C48 SING Y N 32 
O4U C46 C45 SING Y N 33 
O4U C48 C43 DOUB Y N 34 
O4U C40 N39 SING Y N 35 
O4U C40 C42 SING N N 36 
O4U N39 C49 SING N N 37 
O4U C45 C44 DOUB Y N 38 
O4U C43 C44 SING Y N 39 
O4U C43 C42 SING N N 40 
O4U C7  H1  SING N N 41 
O4U C4  H2  SING N N 42 
O4U C3  H3  SING N N 43 
O4U C17 H4  SING N N 44 
O4U C20 H5  SING N N 45 
O4U C20 H6  SING N N 46 
O4U C20 H7  SING N N 47 
O4U C28 H8  SING N N 48 
O4U C29 H9  SING N N 49 
O4U C31 H10 SING N N 50 
O4U C32 H11 SING N N 51 
O4U C33 H12 SING N N 52 
O4U C33 H13 SING N N 53 
O4U C41 H14 SING N N 54 
O4U C42 H15 SING N N 55 
O4U C42 H16 SING N N 56 
O4U C44 H17 SING N N 57 
O4U C45 H18 SING N N 58 
O4U C46 H19 SING N N 59 
O4U C47 H20 SING N N 60 
O4U C48 H21 SING N N 61 
O4U C49 H22 SING N N 62 
O4U C49 H23 SING N N 63 
O4U C49 H24 SING N N 64 
O4U N18 H25 SING N N 65 
O4U N34 H26 SING N N 66 
# 
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 
O4U InChI            InChI                1.06  "InChI=1S/C28H26N6O2/c1-29-27(35)21-10-13-26-24(15-21)31-18-34(26)22-11-8-20(9-12-22)17-30-28(36)25-16-23(33(2)32-25)14-19-6-4-3-5-7-19/h3-13,15-16,18H,14,17H2,1-2H3,(H,29,35)(H,30,36)" 
O4U InChIKey         InChI                1.06  OVVBAKUOCIBISQ-UHFFFAOYSA-N                                                                                                                                                               
O4U SMILES_CANONICAL CACTVS               3.385 "CNC(=O)c1ccc2n(cnc2c1)c3ccc(CNC(=O)c4cc(Cc5ccccc5)n(C)n4)cc3"                                                                                                                            
O4U SMILES           CACTVS               3.385 "CNC(=O)c1ccc2n(cnc2c1)c3ccc(CNC(=O)c4cc(Cc5ccccc5)n(C)n4)cc3"                                                                                                                            
O4U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC(=O)c1ccc2c(c1)ncn2c3ccc(cc3)CNC(=O)c4cc(n(n4)C)Cc5ccccc5"                                                                                                                            
O4U SMILES           "OpenEye OEToolkits" 2.0.7 "CNC(=O)c1ccc2c(c1)ncn2c3ccc(cc3)CNC(=O)c4cc(n(n4)C)Cc5ccccc5"                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           O4U 
_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}-methyl-1-[4-[[[1-methyl-5-(phenylmethyl)pyrazol-3-yl]carbonylamino]methyl]phenyl]benzimidazole-5-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 
O4U "Create component" 2023-01-23 PDBJ 
O4U "Initial release"  2024-01-31 RCSB 
# 
