data_O00
# 
_chem_comp.id                                    O00 
_chem_comp.name                                  "(5~{Z})-5-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]methylidene]-3-methyl-2-[(~{E})-2-phenylethenyl]imidazol-4-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H14 F2 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-01-20 
_chem_comp.pdbx_modified_date                    2024-06-14 
_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                        340.323 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     O00 
_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        8HZJ 
_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 
O00 C10 C1  C 0 1 N N N N N N 26.575 11.868 -32.468 -1.272 1.721  0.009  C10 O00 1  
O00 N12 N1  N 0 1 N N N N N N 27.478 12.758 -32.869 -1.173 3.095  -0.038 N12 O00 2  
O00 C15 C2  C 0 1 N N N N N N 26.896 10.556 -31.743 -2.533 0.977  -0.013 C15 O00 3  
O00 C17 C3  C 0 1 Y N N N N N 26.345 8.261  -30.933 -3.789 -1.118 0.016  C17 O00 4  
O00 C20 C4  C 0 1 Y N N N N N 26.921 5.871  -29.596 -6.174 -2.526 -0.037 C20 O00 5  
O00 C21 C5  C 0 1 Y N N N N N 25.631 6.149  -30.004 -4.973 -3.209 0.043  C21 O00 6  
O00 C22 C6  C 0 1 Y N N N N N 25.346 7.338  -30.665 -3.782 -2.516 0.070  C22 O00 7  
O00 C01 C7  C 0 1 Y N N N N N 22.163 14.985 -34.234 1.959  -0.498 0.104  C01 O00 8  
O00 C02 C8  C 0 1 Y N N N N N 20.793 14.771 -34.245 2.501  -1.764 0.050  C02 O00 9  
O00 C03 C9  C 0 1 Y N N N N N 20.282 13.533 -33.912 3.881  -1.932 -0.023 C03 O00 10 
O00 C04 C10 C 0 1 Y N N N N N 21.140 12.510 -33.570 4.722  -0.823 -0.043 C04 O00 11 
O00 C05 C11 C 0 1 Y N N N N N 22.515 12.724 -33.556 4.192  0.448  0.009  C05 O00 12 
O00 C06 C12 C 0 1 Y N N N N N 23.037 13.970 -33.884 2.802  0.623  0.084  C06 O00 13 
O00 C07 C13 C 0 1 N N N N N N 24.543 14.274 -33.891 2.233  1.971  0.135  C07 O00 14 
O00 C08 C14 C 0 1 N N N N N N 25.494 13.492 -33.400 0.864  2.145  0.078  C08 O00 15 
O00 C09 C15 C 0 1 N N N N N N 26.844 13.758 -33.450 0.136  3.425  0.001  C09 O00 16 
O00 C14 C16 C 0 1 N N N N N N 28.915 12.636 -32.701 -2.294 4.034  -0.118 C14 O00 17 
O00 C16 C17 C 0 1 N N N N N N 26.013 9.571  -31.663 -2.521 -0.370 0.039  C16 O00 18 
O00 C18 C18 C 0 1 Y N N N N N 27.639 7.985  -30.526 -5.007 -0.435 -0.064 C18 O00 19 
O00 C19 C19 C 0 1 Y N N N N N 27.917 6.795  -29.860 -6.190 -1.143 -0.090 C19 O00 20 
O00 F23 F1  F 0 1 N N N N N N 20.598 11.299 -33.246 6.060  -0.993 -0.114 F23 O00 21 
O00 F24 F2  F 0 1 N N N N N N 19.932 15.778 -34.584 1.690  -2.845 0.070  F24 O00 22 
O00 N11 N2  N 0 1 N N N N N N 25.360 12.324 -32.788 -0.084 1.170  0.072  N11 O00 23 
O00 O13 O1  O 0 1 N N N N N N 27.356 14.712 -33.929 0.615  4.544  -0.019 O13 O00 24 
O00 O25 O2  O 0 1 N N N N N N 18.897 13.304 -33.918 4.409  -3.182 -0.076 O25 O00 25 
O00 H2  H2  H 0 1 N N N N N N 27.866 10.431 -31.286 -3.471 1.507  -0.070 H2  O00 26 
O00 H3  H3  H 0 1 N N N N N N 27.148 4.950  -29.080 -7.104 -3.075 -0.058 H3  O00 27 
O00 H4  H4  H 0 1 N N N N N N 24.841 5.440  -29.809 -4.969 -4.289 0.084  H4  O00 28 
O00 H5  H5  H 0 1 N N N N N N 24.332 7.546  -30.974 -2.845 -3.050 0.131  H5  O00 29 
O00 H6  H6  H 0 1 N N N N N N 22.553 15.956 -34.502 0.889  -0.369 0.157  H6  O00 30 
O00 H7  H7  H 0 1 N N N N N N 23.181 11.917 -33.289 4.845  1.308  -0.007 H7  O00 31 
O00 H8  H8  H 0 1 N N N N N N 24.854 15.208 -34.335 2.883  2.829  0.217  H8  O00 32 
O00 H10 H10 H 0 1 N N N N N N 29.145 11.695 -32.180 -2.613 4.306  0.888  H10 O00 33 
O00 H11 H11 H 0 1 N N N N N N 29.401 12.637 -33.688 -1.980 4.930  -0.654 H11 O00 34 
O00 H12 H12 H 0 1 N N N N N N 29.288 13.484 -32.108 -3.124 3.566  -0.648 H12 O00 35 
O00 H13 H13 H 0 1 N N N N N N 25.042 9.692  -32.120 -1.582 -0.901 0.096  H13 O00 36 
O00 H14 H14 H 0 1 N N N N N N 28.431 8.692  -30.725 -5.021 0.644  -0.105 H14 O00 37 
O00 H15 H15 H 0 1 N N N N N N 28.929 6.589  -29.543 -7.131 -0.617 -0.152 H15 O00 38 
O00 H16 H16 H 0 1 N N N N N N 18.723 12.405 -33.666 4.516  -3.526 -0.973 H16 O00 39 
# 
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 
O00 F24 C02 SING N N 1  
O00 C02 C01 DOUB Y N 2  
O00 C02 C03 SING Y N 3  
O00 C01 C06 SING Y N 4  
O00 O13 C09 DOUB N N 5  
O00 O25 C03 SING N N 6  
O00 C03 C04 DOUB Y N 7  
O00 C07 C06 SING N N 8  
O00 C07 C08 DOUB N Z 9  
O00 C06 C05 DOUB Y N 10 
O00 C04 C05 SING Y N 11 
O00 C04 F23 SING N N 12 
O00 C09 C08 SING N N 13 
O00 C09 N12 SING N N 14 
O00 C08 N11 SING N N 15 
O00 N12 C14 SING N N 16 
O00 N12 C10 SING N N 17 
O00 N11 C10 DOUB N N 18 
O00 C10 C15 SING N N 19 
O00 C15 C16 DOUB N E 20 
O00 C16 C17 SING N N 21 
O00 C17 C22 DOUB Y N 22 
O00 C17 C18 SING Y N 23 
O00 C22 C21 SING Y N 24 
O00 C18 C19 DOUB Y N 25 
O00 C21 C20 DOUB Y N 26 
O00 C19 C20 SING Y N 27 
O00 C15 H2  SING N N 28 
O00 C20 H3  SING N N 29 
O00 C21 H4  SING N N 30 
O00 C22 H5  SING N N 31 
O00 C01 H6  SING N N 32 
O00 C05 H7  SING N N 33 
O00 C07 H8  SING N N 34 
O00 C14 H10 SING N N 35 
O00 C14 H11 SING N N 36 
O00 C14 H12 SING N N 37 
O00 C16 H13 SING N N 38 
O00 C18 H14 SING N N 39 
O00 C19 H15 SING N N 40 
O00 O25 H16 SING N N 41 
# 
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 
O00 InChI            InChI                1.06  "InChI=1S/C19H14F2N2O2/c1-23-17(8-7-12-5-3-2-4-6-12)22-16(19(23)25)11-13-9-14(20)18(24)15(21)10-13/h2-11,24H,1H3/b8-7+,16-11-" 
O00 InChIKey         InChI                1.06  QXBNXTPHNSRTRU-UQQCGOLSSA-N                                                                                                    
O00 SMILES_CANONICAL CACTVS               3.385 "CN1C(=O)/C(=C/c2cc(F)c(O)c(F)c2)N=C1\C=C\c3ccccc3"                                                                            
O00 SMILES           CACTVS               3.385 "CN1C(=O)C(=Cc2cc(F)c(O)c(F)c2)N=C1C=Cc3ccccc3"                                                                                
O00 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1C(=N/C(=C\c2cc(c(c(c2)F)O)F)/C1=O)/C=C/c3ccccc3"                                                                           
O00 SMILES           "OpenEye OEToolkits" 2.0.7 "CN1C(=NC(=Cc2cc(c(c(c2)F)O)F)C1=O)C=Cc3ccccc3"                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           O00 
_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~{Z})-5-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]methylidene]-3-methyl-2-[(~{E})-2-phenylethenyl]imidazol-4-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 
O00 "Create component" 2023-01-20 PDBJ 
O00 "Initial release"  2024-06-19 RCSB 
# 
