data_O1O
# 
_chem_comp.id                                    O1O 
_chem_comp.name                                  "1-methyl-3-[2-methyl-6-methylsulfonyl-3-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H19 F3 N2 O7 S" 
_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                        500.445 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     O1O 
_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        8HYS 
_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 
O1O C13 C1  C 0 1 N N N N N N 6.004  -5.891 84.315 7.479  -0.405 -0.612 C13 O1O 1  
O1O C15 C2  C 0 1 N N N N N N 3.572  -5.389 84.207 5.139  -0.045 -1.278 C15 O1O 2  
O1O C20 C3  C 0 1 N N N N N N -3.269 -5.132 84.338 -3.410 -0.898 1.237  C20 O1O 3  
O1O C21 C4  C 0 1 N N N N N N -4.178 -4.524 83.534 -4.073 -0.879 0.061  C21 O1O 4  
O1O C26 C5  C 0 1 N N N N N N -4.707 -2.593 82.078 -4.146 -0.448 -2.350 C26 O1O 5  
O1O C1  C6  C 0 1 Y N N N N N 1.930  -2.772 83.591 2.229  -0.234 0.104  C1  O1O 6  
O1O C2  C7  C 0 1 Y N N N N N 2.182  -1.790 84.536 2.542  1.124  0.198  C2  O1O 7  
O1O C3  C8  C 0 1 Y N N N N N 1.145  -1.331 85.332 1.532  2.061  0.268  C3  O1O 8  
O1O C4  C9  C 0 1 Y N N N N N -0.144 -1.841 85.205 0.208  1.661  0.247  C4  O1O 9  
O1O C5  C10 C 0 1 Y N N N N N -0.406 -2.825 84.244 -0.114 0.312  0.154  C5  O1O 10 
O1O C6  C11 C 0 1 Y N N N N N 0.643  -3.277 83.444 0.893  -0.637 0.082  C6  O1O 11 
O1O C7  C12 C 0 1 N N N N N N 0.398  -4.355 82.386 0.547  -2.100 -0.019 C7  O1O 12 
O1O C8  C13 C 0 1 N N N N N N 3.057  -3.274 82.682 3.309  -1.241 0.023  C8  O1O 13 
O1O C9  C14 C 0 1 N N N N N N 3.923  -4.482 83.023 4.709  -0.808 -0.101 C9  O1O 14 
O1O C11 C15 C 0 1 N N N N N N 5.033  -4.696 82.332 5.614  -1.120 0.887  C11 O1O 15 
O1O C12 C16 C 0 1 N N N N N N 6.068  -5.710 82.805 7.052  -0.697 0.826  C12 O1O 16 
O1O C14 C17 C 0 1 N N N N N N 4.615  -6.388 84.701 6.505  0.607  -1.232 C14 O1O 17 
O1O C19 C18 C 0 1 N N N N N N -2.054 -4.582 84.571 -2.057 -0.485 1.273  C19 O1O 18 
O1O C23 C19 C 0 1 N N N N N N -2.613 -2.821 83.211 -2.139 -0.083 -1.028 C23 O1O 19 
O1O C30 C20 C 0 1 N N N N N N -2.611 -2.320 86.957 -1.879 2.550  1.932  C30 O1O 20 
O1O C31 C21 C 0 1 N N N N N N -5.513 -5.283 83.362 -5.514 -1.313 -0.003 C31 O1O 21 
O1O F32 F1  F 0 1 N N N N N N -5.324 -6.314 82.483 -5.635 -2.399 -0.876 F32 O1O 22 
O1O F33 F2  F 0 1 N N N N N N -5.837 -5.822 84.576 -5.945 -1.690 1.273  F33 O1O 23 
O1O F34 F3  F 0 1 N N N N N N -6.583 -4.537 82.945 -6.301 -0.253 -0.466 F34 O1O 24 
O1O N18 N1  N 0 1 N N N N N N -1.725 -3.427 84.019 -1.457 -0.087 0.132  N18 O1O 25 
O1O N22 N2  N 0 1 N N N N N N -3.838 -3.357 82.966 -3.429 -0.463 -1.073 N22 O1O 26 
O1O O10 O1  O 0 1 N N N N N N 3.272  -2.696 81.661 3.039  -2.426 0.057  O10 O1O 27 
O1O O16 O2  O 0 1 N N N N N N 5.302  -3.994 81.148 5.194  -1.828 1.946  O16 O1O 28 
O1O O17 O3  O 0 1 N N N N N N 2.508  -5.338 84.729 4.425  0.060  -2.253 O17 O1O 29 
O1O O24 O4  O 0 1 N N N N N N -2.312 -1.790 82.716 -1.582 0.268  -2.050 O24 O1O 30 
O1O O25 O5  O 0 1 N N N N N N -1.283 -5.133 85.278 -1.440 -0.488 2.323  O25 O1O 31 
O1O O28 O6  O 0 1 N N N N N N -0.789 -0.366 87.389 -0.387 4.109  0.363  O28 O1O 32 
O1O O29 O7  O 0 1 N N N N N N -2.097 -0.048 85.584 -1.945 2.532  -0.735 O29 O1O 33 
O1O S27 S1  S 0 1 N N N N N N -1.411 -1.128 86.303 -1.074 2.865  0.337  S27 O1O 34 
O1O H1  H1  H 0 1 N N N N N N 6.759  -6.627 84.630 8.486  0.011  -0.615 H1  O1O 35 
O1O H2  H2  H 0 1 N N N N N N 6.201  -4.929 84.810 7.464  -1.327 -1.192 H2  O1O 36 
O1O H3  H3  H 0 1 N N N N N N -3.520 -6.074 84.802 -3.907 -1.220 2.140  H3  O1O 37 
O1O H4  H4  H 0 1 N N N N N N -5.664 -3.122 81.956 -3.476 -0.105 -3.139 H4  O1O 38 
O1O H5  H5  H 0 1 N N N N N N -4.891 -1.599 82.511 -4.495 -1.454 -2.583 H5  O1O 39 
O1O H6  H6  H 0 1 N N N N N N -4.222 -2.481 81.097 -4.999 0.226  -2.280 H6  O1O 40 
O1O H7  H7  H 0 1 N N N N N N 3.177  -1.386 84.651 3.574  1.440  0.216  H7  O1O 41 
O1O H8  H8  H 0 1 N N N N N N 1.341  -0.563 86.065 1.776  3.111  0.341  H8  O1O 42 
O1O H9  H9  H 0 1 N N N N N N 0.551  -5.349 82.832 0.575  -2.549 0.974  H9  O1O 43 
O1O H10 H10 H 0 1 N N N N N N -0.634 -4.276 82.014 -0.453 -2.209 -0.438 H10 O1O 44 
O1O H11 H11 H 0 1 N N N N N N 1.100  -4.216 81.551 1.268  -2.601 -0.665 H11 O1O 45 
O1O H12 H12 H 0 1 N N N N N N 5.873  -6.677 82.318 7.677  -1.495 1.229  H12 O1O 46 
O1O H13 H13 H 0 1 N N N N N N 7.072  -5.356 82.527 7.187  0.200  1.429  H13 O1O 47 
O1O H14 H14 H 0 1 N N N N N N 4.548  -6.480 85.795 6.466  1.507  -0.618 H14 O1O 48 
O1O H15 H15 H 0 1 N N N N N N 4.433  -7.369 84.238 6.829  0.860  -2.242 H15 O1O 49 
O1O H16 H16 H 0 1 N N N N N N -3.331 -1.798 87.605 -1.158 2.691  2.737  H16 O1O 50 
O1O H17 H17 H 0 1 N N N N N N -3.147 -2.796 86.123 -2.709 3.244  2.064  H17 O1O 51 
O1O H18 H18 H 0 1 N N N N N N -2.083 -3.089 87.540 -2.254 1.527  1.954  H18 O1O 52 
O1O H19 H19 H 0 1 N N N N N N 4.635  -3.331 81.014 4.281  -2.146 1.927  H19 O1O 53 
# 
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 
O1O O16 C11 SING N N 1  
O1O O10 C8  DOUB N N 2  
O1O C26 N22 SING N N 3  
O1O C11 C12 SING N N 4  
O1O C11 C9  DOUB N N 5  
O1O C7  C6  SING N N 6  
O1O F32 C31 SING N N 7  
O1O C8  C9  SING N N 8  
O1O C8  C1  SING N N 9  
O1O O24 C23 DOUB N N 10 
O1O C12 C13 SING N N 11 
O1O F34 C31 SING N N 12 
O1O N22 C23 SING N N 13 
O1O N22 C21 SING N N 14 
O1O C9  C15 SING N N 15 
O1O C23 N18 SING N N 16 
O1O C31 C21 SING N N 17 
O1O C31 F33 SING N N 18 
O1O C6  C1  DOUB Y N 19 
O1O C6  C5  SING Y N 20 
O1O C21 C20 DOUB N N 21 
O1O C1  C2  SING Y N 22 
O1O N18 C5  SING N N 23 
O1O N18 C19 SING N N 24 
O1O C15 C14 SING N N 25 
O1O C15 O17 DOUB N N 26 
O1O C5  C4  DOUB Y N 27 
O1O C13 C14 SING N N 28 
O1O C20 C19 SING N N 29 
O1O C2  C3  DOUB Y N 30 
O1O C19 O25 DOUB N N 31 
O1O C4  C3  SING Y N 32 
O1O C4  S27 SING N N 33 
O1O O29 S27 DOUB N N 34 
O1O S27 C30 SING N N 35 
O1O S27 O28 DOUB N N 36 
O1O C13 H1  SING N N 37 
O1O C13 H2  SING N N 38 
O1O C20 H3  SING N N 39 
O1O C26 H4  SING N N 40 
O1O C26 H5  SING N N 41 
O1O C26 H6  SING N N 42 
O1O C2  H7  SING N N 43 
O1O C3  H8  SING N N 44 
O1O C7  H9  SING N N 45 
O1O C7  H10 SING N N 46 
O1O C7  H11 SING N N 47 
O1O C12 H12 SING N N 48 
O1O C12 H13 SING N N 49 
O1O C14 H14 SING N N 50 
O1O C14 H15 SING N N 51 
O1O C30 H16 SING N N 52 
O1O C30 H17 SING N N 53 
O1O C30 H18 SING N N 54 
O1O O16 H19 SING N N 55 
# 
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 
O1O InChI            InChI                1.06  "InChI=1S/C21H19F3N2O7S/c1-10-11(19(30)17-12(27)5-4-6-13(17)28)7-8-14(34(3,32)33)18(10)26-16(29)9-15(21(22,23)24)25(2)20(26)31/h7-9,27H,4-6H2,1-3H3" 
O1O InChIKey         InChI                1.06  NTLFNUWOCZJCOH-UHFFFAOYSA-N                                                                                                                          
O1O SMILES_CANONICAL CACTVS               3.385 "CN1C(=O)N(C(=O)C=C1C(F)(F)F)c2c(C)c(ccc2[S](C)(=O)=O)C(=O)C3=C(O)CCCC3=O"                                                                           
O1O SMILES           CACTVS               3.385 "CN1C(=O)N(C(=O)C=C1C(F)(F)F)c2c(C)c(ccc2[S](C)(=O)=O)C(=O)C3=C(O)CCCC3=O"                                                                           
O1O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(ccc(c1N2C(=O)C=C(N(C2=O)C)C(F)(F)F)S(=O)(=O)C)C(=O)C3=C(CCCC3=O)O"                                                                             
O1O SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(ccc(c1N2C(=O)C=C(N(C2=O)C)C(F)(F)F)S(=O)(=O)C)C(=O)C3=C(CCCC3=O)O"                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           O1O 
_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-methyl-3-[2-methyl-6-methylsulfonyl-3-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
O1O "Create component" 2023-01-20 PDBJ 
O1O "Initial release"  2023-12-20 RCSB 
# 
