data_U7O
# 
_chem_comp.id                                    U7O 
_chem_comp.name                                  "5-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,4-dimethyl-3-propan-2-yl-benzimidazol-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H22 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-05-24 
_chem_comp.pdbx_modified_date                    2024-05-03 
_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                        342.392 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     U7O 
_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        8J8X 
_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 
U7O C10 C1  C 0 1 N N N N N N 0.137  -3.943 82.755 -0.881 2.290  -0.205 C10 U7O 1  
U7O C15 C2  C 0 1 N N N N N N -1.537 -0.150 87.757 -3.380 -3.332 0.208  C15 U7O 2  
U7O C17 C3  C 0 1 N N N N N N -2.831 -4.952 84.596 -4.557 1.950  1.119  C17 U7O 3  
U7O C21 C4  C 0 1 Y N N N N N 3.940  -4.733 84.853 3.695  0.243  1.362  C21 U7O 4  
U7O C24 C5  C 0 1 N N N N N N 6.838  -5.959 83.161 6.188  -1.069 -0.900 C24 U7O 5  
U7O C1  C6  C 0 1 Y N N N N N 3.885  -4.037 83.663 3.054  0.453  0.118  C1  U7O 6  
U7O C2  C7  C 0 1 N N N N N N 2.893  -2.991 83.175 1.730  1.051  -0.093 C2  U7O 7  
U7O C3  C8  C 0 1 Y N N N N N 1.815  -2.470 84.086 0.520  0.206  -0.036 C3  U7O 8  
U7O O4  O1  O 0 1 N N N N N N 2.990  -2.516 82.096 1.629  2.244  -0.314 O4  U7O 9  
U7O C5  C9  C 0 1 Y N N N N N 2.211  -1.485 85.170 0.641  -1.183 0.076  C5  U7O 10 
U7O C6  C10 C 0 1 Y N N N N N 1.134  -0.956 86.090 -0.485 -1.973 0.128  C6  U7O 11 
U7O C7  C11 C 0 1 Y N N N N N -0.322 -1.433 85.897 -1.746 -1.392 0.070  C7  U7O 12 
U7O C8  C12 C 0 1 Y N N N N N -0.708 -2.403 84.832 -1.874 -0.003 -0.042 C8  U7O 13 
U7O C9  C13 C 0 1 Y N N N N N 0.393  -2.943 83.889 -0.745 0.794  -0.090 C9  U7O 14 
U7O N11 N1  N 0 1 N N N N N N -1.509 -1.072 86.641 -3.033 -1.912 0.099  N11 U7O 15 
U7O C12 C14 C 0 1 N N N N N N -2.652 -1.798 86.063 -3.908 -0.893 0.009  C12 U7O 16 
U7O N13 N2  N 0 1 N N N N N N -2.155 -2.627 84.932 -3.240 0.272  -0.078 N13 U7O 17 
U7O O14 O2  O 0 1 N N N N N N -3.763 -1.708 86.465 -5.119 -1.008 0.006  O14 U7O 18 
U7O C16 C15 C 0 1 N N N N N N -2.935 -3.517 84.076 -3.844 1.602  -0.190 C16 U7O 19 
U7O C18 C16 C 0 1 Y N N N N N 4.953  -4.420 82.912 3.918  -0.015 -0.868 C18 U7O 20 
U7O N19 N3  N 0 1 Y N N N N N 5.633  -5.311 83.598 5.017  -0.481 -0.245 N19 U7O 21 
U7O N20 N4  N 0 1 Y N N N N N 5.005  -5.514 84.809 4.855  -0.304 1.133  N20 U7O 22 
U7O O22 O3  O 0 1 N N N N N N 5.282  -3.959 81.632 3.693  -0.009 -2.202 O22 U7O 23 
U7O C23 C17 C 0 1 N N N N N N 3.004  -4.705 86.058 3.135  0.596  2.716  C23 U7O 24 
U7O C25 C18 C 0 1 N N N N N N -4.394 -3.103 83.907 -4.855 1.608  -1.338 C25 U7O 25 
U7O H1  H1  H 0 1 N N N N N N 0.248  -4.968 83.138 -0.982 2.566  -1.254 H1  U7O 26 
U7O H2  H2  H 0 1 N N N N N N -0.883 -3.805 82.368 -1.763 2.619  0.344  H2  U7O 27 
U7O H3  H3  H 0 1 N N N N N N 0.862  -3.773 81.946 0.005  2.768  0.213  H3  U7O 28 
U7O H4  H4  H 0 1 N N N N N N -2.567 -0.060 88.134 -3.476 -3.602 1.260  H4  U7O 29 
U7O H5  H5  H 0 1 N N N N N N -0.885 -0.526 88.559 -4.326 -3.514 -0.302 H5  U7O 30 
U7O H6  H6  H 0 1 N N N N N N -1.181 0.837  87.426 -2.597 -3.934 -0.252 H6  U7O 31 
U7O H7  H7  H 0 1 N N N N N N -1.772 -5.226 84.709 -3.836 1.946  1.937  H7  U7O 32 
U7O H8  H8  H 0 1 N N N N N N -3.335 -5.026 85.571 -5.006 2.940  1.036  H8  U7O 33 
U7O H9  H9  H 0 1 N N N N N N -3.312 -5.636 83.882 -5.335 1.213  1.316  H9  U7O 34 
U7O H10 H10 H 0 1 N N N N N N 7.189  -6.648 83.943 6.909  -0.283 -1.128 H10 U7O 35 
U7O H11 H11 H 0 1 N N N N N N 6.637  -6.524 82.239 6.646  -1.802 -0.237 H11 U7O 36 
U7O H12 H12 H 0 1 N N N N N N 7.611  -5.202 82.966 5.880  -1.558 -1.825 H12 U7O 37 
U7O H14 H14 H 0 1 N N N N N N 3.238  -1.169 85.282 1.620  -1.636 0.122  H14 U7O 38 
U7O H15 H15 H 0 1 N N N N N N 1.380  -0.253 86.872 -0.388 -3.045 0.214  H15 U7O 39 
U7O H16 H16 H 0 1 N N N N N N -2.479 -3.505 83.075 -3.066 2.339  -0.387 H16 U7O 40 
U7O H17 H17 H 0 1 N N N N N N 3.366  -5.410 86.821 2.569  -0.250 3.107  H17 U7O 41 
U7O H18 H18 H 0 1 N N N N N N 2.979  -3.689 86.480 3.953  0.832  3.397  H18 U7O 42 
U7O H19 H19 H 0 1 N N N N N N 1.991  -4.995 85.742 2.478  1.461  2.623  H19 U7O 43 
U7O H20 H20 H 0 1 N N N N N N -4.441 -2.070 83.533 -5.305 2.597  -1.421 H20 U7O 44 
U7O H21 H21 H 0 1 N N N N N N -4.885 -3.776 83.189 -4.347 1.360  -2.270 H21 U7O 45 
U7O H22 H22 H 0 1 N N N N N N -4.908 -3.165 84.878 -5.633 0.870  -1.141 H22 U7O 46 
U7O H13 H13 H 0 1 N N N N N N 4.636  -3.324 81.348 3.190  -0.772 -2.520 H13 U7O 47 
# 
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 
U7O O22 C18 SING N N 1  
U7O O4  C2  DOUB N N 2  
U7O C10 C9  SING N N 3  
U7O C18 N19 SING Y N 4  
U7O C18 C1  DOUB Y N 5  
U7O C24 N19 SING N N 6  
U7O C2  C1  SING N N 7  
U7O C2  C3  SING N N 8  
U7O N19 N20 SING Y N 9  
U7O C1  C21 SING Y N 10 
U7O C9  C3  DOUB Y N 11 
U7O C9  C8  SING Y N 12 
U7O C25 C16 SING N N 13 
U7O C16 C17 SING N N 14 
U7O C16 N13 SING N N 15 
U7O C3  C5  SING Y N 16 
U7O N20 C21 DOUB Y N 17 
U7O C8  N13 SING N N 18 
U7O C8  C7  DOUB Y N 19 
U7O C21 C23 SING N N 20 
U7O N13 C12 SING N N 21 
U7O C5  C6  DOUB Y N 22 
U7O C7  C6  SING Y N 23 
U7O C7  N11 SING N N 24 
U7O C12 O14 DOUB N N 25 
U7O C12 N11 SING N N 26 
U7O N11 C15 SING N N 27 
U7O C10 H1  SING N N 28 
U7O C10 H2  SING N N 29 
U7O C10 H3  SING N N 30 
U7O C15 H4  SING N N 31 
U7O C15 H5  SING N N 32 
U7O C15 H6  SING N N 33 
U7O C17 H7  SING N N 34 
U7O C17 H8  SING N N 35 
U7O C17 H9  SING N N 36 
U7O C24 H10 SING N N 37 
U7O C24 H11 SING N N 38 
U7O C24 H12 SING N N 39 
U7O C5  H14 SING N N 40 
U7O C6  H15 SING N N 41 
U7O C16 H16 SING N N 42 
U7O C23 H17 SING N N 43 
U7O C23 H18 SING N N 44 
U7O C23 H19 SING N N 45 
U7O C25 H20 SING N N 46 
U7O C25 H21 SING N N 47 
U7O C25 H22 SING N N 48 
U7O O22 H13 SING N N 49 
# 
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 
U7O InChI            InChI                1.06  "InChI=1S/C18H22N4O3/c1-9(2)22-15-10(3)12(7-8-13(15)20(5)18(22)25)16(23)14-11(4)19-21(6)17(14)24/h7-9,24H,1-6H3" 
U7O InChIKey         InChI                1.06  HRHBRYPNLOMYFW-UHFFFAOYSA-N                                                                                      
U7O SMILES_CANONICAL CACTVS               3.385 "CC(C)N1C(=O)N(C)c2ccc(c(C)c12)C(=O)c3c(C)nn(C)c3O"                                                              
U7O SMILES           CACTVS               3.385 "CC(C)N1C(=O)N(C)c2ccc(c(C)c12)C(=O)c3c(C)nn(C)c3O"                                                              
U7O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(ccc2c1N(C(=O)N2C)C(C)C)C(=O)c3c(nn(c3O)C)C"                                                                
U7O SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(ccc2c1N(C(=O)N2C)C(C)C)C(=O)c3c(nn(c3O)C)C"                                                                
# 
_pdbx_chem_comp_identifier.comp_id           U7O 
_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        "5-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,4-dimethyl-3-propan-2-yl-benzimidazol-2-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
U7O "Create component" 2023-05-24 PDBJ 
U7O "Initial release"  2024-05-08 RCSB 
# 
