data_O4O
# 
_chem_comp.id                                    O4O 
_chem_comp.name                                  "1,4-dimethyl-3-(oxan-4-ylmethyl)-5-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-benzimidazol-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H26 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-01-20 
_chem_comp.pdbx_modified_date                    2023-12-15 
_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                        398.452 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     O4O 
_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        8HZA 
_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 
O4O C10 C1  C 0 1 Y N N N N N 2.158  -2.519 83.523 1.355  0.195  0.324  C10 O4O 1  
O4O C13 C2  C 0 1 Y N N N N N 1.474  -0.909 85.487 0.729  2.408  -0.382 C13 O4O 2  
O4O C15 C3  C 0 1 Y N N N N N -0.266 -2.669 84.586 -0.935 0.900  0.512  C15 O4O 3  
O4O C17 C4  C 0 1 N N N N N N 0.495  -4.305 82.572 -0.338 -1.414 1.261  C17 O4O 4  
O4O C22 C5  C 0 1 N N N N N N -1.120 -0.278 87.409 -1.864 4.273  -0.569 C22 O4O 5  
O4O C24 C6  C 0 1 N N N N N N -3.628 -3.701 83.353 -3.545 -1.093 0.213  C24 O4O 6  
O4O C26 C7  C 0 1 N N N N N N -4.590 -2.015 81.880 -4.769 -3.203 -0.315 C26 O4O 7  
O4O C28 C8  C 0 1 N N N N N N -4.764 -4.358 81.238 -5.003 -1.332 -1.799 C28 O4O 8  
O4O C1  C9  C 0 1 N N N N N N 6.471  -5.404 82.597 6.213  -0.247 0.437  C1  O4O 9  
O4O C2  C10 C 0 1 N N N N N N 6.007  -6.311 83.722 6.413  -0.671 -1.016 C2  O4O 10 
O4O C3  C11 C 0 1 N N N N N N 5.410  -5.491 84.855 5.352  0.009  -1.893 C3  O4O 11 
O4O C4  C12 C 0 1 N N N N N N 4.238  -4.634 84.420 3.997  -0.498 -1.443 C4  O4O 12 
O4O C5  C13 C 0 1 N N N N N N 4.250  -4.027 83.008 3.756  -0.609 -0.001 C5  O4O 13 
O4O C6  C14 C 0 1 N N N N N N 5.331  -4.542 82.056 4.802  -0.496 0.884  C6  O4O 14 
O4O C9  C15 C 0 1 N N N N N N 3.212  -2.994 82.541 2.392  -0.841 0.500  C9  O4O 15 
O4O C12 C16 C 0 1 Y N N N N N 2.510  -1.394 84.489 1.695  1.442  -0.211 C12 O4O 16 
O4O C14 C17 C 0 1 Y N N N N N 0.085  -1.568 85.520 -0.588 2.145  -0.023 C14 O4O 17 
O4O C16 C18 C 0 1 Y N N N N N 0.780  -3.169 83.558 0.033  -0.072 0.685  C16 O4O 18 
O4O C19 C19 C 0 1 N N N N N N -2.143 -2.215 85.983 -2.766 2.152  0.404  C19 O4O 19 
O4O C23 C20 C 0 1 N N N N N N -2.379 -4.142 84.225 -3.104 -0.149 1.333  C23 O4O 20 
O4O C25 C21 C 0 1 N N N N N N -3.427 -2.360 82.807 -4.263 -2.304 0.816  C25 O4O 21 
O4O C29 C22 C 0 1 N N N N N N -3.763 -4.758 82.309 -4.506 -0.358 -0.728 C29 O4O 22 
O4O N18 N1  N 0 1 N N N N N N -1.062 -1.292 86.372 -1.754 2.898  -0.075 N18 O4O 23 
O4O N20 N2  N 0 1 N N N N N N -1.649 -3.061 84.873 -2.304 0.940  0.767  N20 O4O 24 
O4O O7  O1  O 0 1 N N N N N N 5.507  -3.957 80.807 4.552  -0.614 2.196  O7  O4O 25 
O4O O8  O2  O 0 1 N N N N N N 3.352  -4.473 85.196 3.142  -0.800 -2.249 O8  O4O 26 
O4O O11 O3  O 0 1 N N N N N N 3.223  -2.533 81.444 2.119  -1.887 1.059  O11 O4O 27 
O4O O21 O4  O 0 1 N N N N N N -3.219 -2.261 86.474 -3.923 2.517  0.496  O21 O4O 28 
O4O O27 O5  O 0 1 N N N N N N -5.501 -3.170 81.666 -5.634 -2.451 -1.169 O27 O4O 29 
O4O H1  H1  H 0 1 N N N N N N 1.711  -0.106 86.169 0.994  3.369  -0.795 H1  O4O 30 
O4O H2  H2  H 0 1 N N N N N N 0.773  -5.266 83.029 -0.130 -1.421 2.331  H2  O4O 31 
O4O H3  H3  H 0 1 N N N N N N -0.576 -4.314 82.323 -1.400 -1.600 1.096  H3  O4O 32 
O4O H4  H4  H 0 1 N N N N N N 1.083  -4.151 81.655 0.247  -2.193 0.772  H4  O4O 33 
O4O H5  H5  H 0 1 N N N N N N -2.110 -0.298 87.888 -2.077 4.260  -1.638 H5  O4O 34 
O4O H6  H6  H 0 1 N N N N N N -0.345 -0.480 88.163 -2.670 4.784  -0.043 H6  O4O 35 
O4O H7  H7  H 0 1 N N N N N N -0.949 0.713  86.963 -0.925 4.798  -0.393 H7  O4O 36 
O4O H8  H8  H 0 1 N N N N N N -4.518 -3.710 83.999 -2.672 -1.428 -0.347 H8  O4O 37 
O4O H9  H9  H 0 1 N N N N N N -4.185 -1.698 80.907 -3.922 -3.574 -0.892 H9  O4O 38 
O4O H10 H10 H 0 1 N N N N N N -5.164 -1.189 82.325 -5.318 -4.045 0.107  H10 O4O 39 
O4O H11 H11 H 0 1 N N N N N N -5.470 -5.185 81.071 -5.720 -0.826 -2.445 H11 O4O 40 
O4O H12 H12 H 0 1 N N N N N N -4.229 -4.138 80.302 -4.159 -1.679 -2.395 H12 O4O 41 
O4O H13 H13 H 0 1 N N N N N N 6.867  -6.025 81.780 6.894  -0.813 1.072  H13 O4O 42 
O4O H14 H14 H 0 1 N N N N N N 7.267  -4.745 82.976 6.435  0.816  0.533  H14 O4O 43 
O4O H15 H15 H 0 1 N N N N N N 5.245  -7.005 83.337 7.407  -0.372 -1.350 H15 O4O 44 
O4O H16 H16 H 0 1 N N N N N N 6.866  -6.884 84.103 6.312  -1.754 -1.097 H16 O4O 45 
O4O H17 H17 H 0 1 N N N N N N 5.067  -6.179 85.641 5.404  1.090  -1.764 H17 O4O 46 
O4O H18 H18 H 0 1 N N N N N N 6.193  -4.833 85.260 5.516  -0.248 -2.939 H18 O4O 47 
O4O H19 H19 H 0 1 N N N N N N 3.492  -0.944 84.464 2.718  1.648  -0.490 H19 O4O 48 
O4O H20 H20 H 0 1 N N N N N N -2.738 -4.825 85.009 -3.983 0.264  1.827  H20 O4O 49 
O4O H21 H21 H 0 1 N N N N N N -1.678 -4.676 83.566 -2.506 -0.701 2.058  H21 O4O 50 
O4O H22 H22 H 0 1 N N N N N N -2.484 -2.331 82.241 -3.568 -2.864 1.443  H22 O4O 51 
O4O H23 H23 H 0 1 N N N N N N -3.383 -1.631 83.629 -5.106 -1.966 1.418  H23 O4O 52 
O4O H24 H24 H 0 1 N N N N N N -4.102 -5.690 82.785 -5.354 0.021  -0.158 H24 O4O 53 
O4O H25 H25 H 0 1 N N N N N N -2.783 -4.923 81.838 -3.985 0.472  -1.204 H25 O4O 54 
O4O H26 H26 H 0 1 N N N N N N 4.815  -3.325 80.653 3.649  -0.847 2.452  H26 O4O 55 
# 
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 
O4O O7  C6  SING N N 1  
O4O C28 O27 SING N N 2  
O4O C28 C29 SING N N 3  
O4O O11 C9  DOUB N N 4  
O4O O27 C26 SING N N 5  
O4O C26 C25 SING N N 6  
O4O C6  C1  SING N N 7  
O4O C6  C5  DOUB N N 8  
O4O C29 C24 SING N N 9  
O4O C9  C5  SING N N 10 
O4O C9  C10 SING N N 11 
O4O C17 C16 SING N N 12 
O4O C1  C2  SING N N 13 
O4O C25 C24 SING N N 14 
O4O C5  C4  SING N N 15 
O4O C24 C23 SING N N 16 
O4O C10 C16 DOUB Y N 17 
O4O C10 C12 SING Y N 18 
O4O C16 C15 SING Y N 19 
O4O C2  C3  SING N N 20 
O4O C23 N20 SING N N 21 
O4O C4  C3  SING N N 22 
O4O C4  O8  DOUB N N 23 
O4O C12 C13 DOUB Y N 24 
O4O C15 N20 SING N N 25 
O4O C15 C14 DOUB Y N 26 
O4O N20 C19 SING N N 27 
O4O C13 C14 SING Y N 28 
O4O C14 N18 SING N N 29 
O4O C19 N18 SING N N 30 
O4O C19 O21 DOUB N N 31 
O4O N18 C22 SING N N 32 
O4O C13 H1  SING N N 33 
O4O C17 H2  SING N N 34 
O4O C17 H3  SING N N 35 
O4O C17 H4  SING N N 36 
O4O C22 H5  SING N N 37 
O4O C22 H6  SING N N 38 
O4O C22 H7  SING N N 39 
O4O C24 H8  SING N N 40 
O4O C26 H9  SING N N 41 
O4O C26 H10 SING N N 42 
O4O C28 H11 SING N N 43 
O4O C28 H12 SING N N 44 
O4O C1  H13 SING N N 45 
O4O C1  H14 SING N N 46 
O4O C2  H15 SING N N 47 
O4O C2  H16 SING N N 48 
O4O C3  H17 SING N N 49 
O4O C3  H18 SING N N 50 
O4O C12 H19 SING N N 51 
O4O C23 H20 SING N N 52 
O4O C23 H21 SING N N 53 
O4O C25 H22 SING N N 54 
O4O C25 H23 SING N N 55 
O4O C29 H24 SING N N 56 
O4O C29 H25 SING N N 57 
O4O O7  H26 SING N N 58 
# 
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 
O4O InChI            InChI                1.06  "InChI=1S/C22H26N2O5/c1-13-15(21(27)19-17(25)4-3-5-18(19)26)6-7-16-20(13)24(22(28)23(16)2)12-14-8-10-29-11-9-14/h6-7,14,25H,3-5,8-12H2,1-2H3" 
O4O InChIKey         InChI                1.06  ZOSHTHBGGSWZFP-UHFFFAOYSA-N                                                                                                                   
O4O SMILES_CANONICAL CACTVS               3.385 "CN1C(=O)N(CC2CCOCC2)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O"                                                                                       
O4O SMILES           CACTVS               3.385 "CN1C(=O)N(CC2CCOCC2)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O"                                                                                       
O4O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(ccc2c1N(C(=O)N2C)CC3CCOCC3)C(=O)C4=C(CCCC4=O)O"                                                                                         
O4O SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(ccc2c1N(C(=O)N2C)CC3CCOCC3)C(=O)C4=C(CCCC4=O)O"                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           O4O 
_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        "1,4-dimethyl-3-(oxan-4-ylmethyl)-5-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-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 
O4O "Create component" 2023-01-20 PDBJ 
O4O "Initial release"  2023-12-20 RCSB 
# 
