data_YJT
# 
_chem_comp.id                                    YJT 
_chem_comp.name                                  "6,8-bis(4-fluorophenyl)-1,5-bis(oxidanyl)-2,4-dioxa-6,8-diaza-1$l^{4},5$l^{4}-diruthenabicyclo[3.3.0]octan-3-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H12 F2 N2 O5 Ru2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-19 
_chem_comp.pdbx_modified_date                    2023-07-14 
_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                        528.392 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YJT 
_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        8PFT 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.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 
YJT C2  C1  C  0 1 Y N N -26.725 3.033  6.511  2.059  1.460  -0.011 C2  YJT 1  
YJT C4  C2  C  0 1 Y N N -28.205 4.906  6.617  3.617  3.059  -0.888 C4  YJT 2  
YJT O4  O1  O  0 1 N N N -23.016 -0.350 7.095  -2.762 -2.232 0.335  O4  YJT 3  
YJT C5  C3  C  0 1 Y N N -28.545 4.670  5.298  4.667  2.305  -0.393 C5  YJT 4  
YJT C6  C4  C  0 1 Y N N -28.019 3.647  4.565  4.416  1.126  0.287  C6  YJT 5  
YJT N2  N1  N  0 1 N N N -25.282 0.650  8.707  -1.303 0.222  -1.351 N2  YJT 6  
YJT C3  C5  C  0 1 Y N N -27.277 4.076  7.243  2.315  2.639  -0.698 C3  YJT 7  
YJT O3  O2  O  0 1 N N N -23.434 0.936  5.590  0.642  -0.883 2.886  O3  YJT 8  
YJT C1  C6  C  0 1 N N N -25.639 1.854  8.268  0.062  0.787  -1.127 C1  YJT 9  
YJT O1  O3  O  0 1 N N N -27.378 -0.005 5.711  1.910  -1.830 0.060  O1  YJT 10 
YJT RU1 RU1 RU 0 0 N N S -25.438 0.600  5.632  0.692  -0.758 1.051  RU1 YJT 11 
YJT RU2 RU2 RU 0 0 N N R -24.961 -0.809 7.375  -1.228 -1.518 -0.388 RU2 YJT 12 
YJT F1  F1  F  0 1 N N N -29.449 5.495  4.701  5.940  2.718  -0.579 F1  YJT 13 
YJT F2  F2  F  0 1 N N N -23.577 -0.400 13.835 -5.179 3.508  0.800  F2  YJT 14 
YJT O2  O4  O  0 1 N N N -26.917 -1.405 7.475  -0.068 -2.614 -1.423 O2  YJT 15 
YJT N1  N2  N  0 1 N N N -25.766 2.083  6.974  0.742  1.033  0.181  N1  YJT 16 
YJT C7  C7  C  0 1 Y N N -27.107 2.839  5.187  3.115  0.702  0.479  C7  YJT 17 
YJT C14 C8  C  0 1 N N N -27.745 -0.896 6.615  1.149  -2.430 -0.876 C14 YJT 18 
YJT C11 C9  C  0 1 Y N N -23.978 -0.128 12.582 -4.230 2.703  0.273  C11 YJT 19 
YJT C8  C10 C  0 1 Y N N -24.836 0.414  10.045 -2.286 1.054  -0.806 C8  YJT 20 
YJT C10 C11 C  0 1 Y N N -23.361 0.845  11.876 -3.213 2.215  1.077  C10 YJT 21 
YJT C9  C12 C  0 1 Y N N -23.768 1.122  10.592 -2.242 1.393  0.540  C9  YJT 22 
YJT C12 C13 C  0 1 Y N N -25.007 -0.847 12.058 -4.279 2.362  -1.068 C12 YJT 23 
YJT C13 C14 C  0 1 Y N N -25.436 -0.584 10.784 -3.309 1.540  -1.609 C13 YJT 24 
YJT O7  O5  O  0 1 N N N -28.949 -1.197 6.591  1.908  -3.122 -1.523 O7  YJT 25 
YJT H1  H1  H  0 1 N N N -28.654 5.726  7.157  3.816  3.977  -1.422 H1  YJT 26 
YJT H2  H2  H  0 1 N N N -22.485 -0.820 7.727  -3.425 -2.486 -0.321 H2  YJT 27 
YJT H3  H3  H  0 1 N N N -28.310 3.482  3.538  5.237  0.536  0.668  H3  YJT 28 
YJT H4  H4  H  0 1 N N N -26.994 4.240  8.272  1.495  3.228  -1.084 H4  YJT 29 
YJT H5  H5  H  0 1 N N N -23.271 1.863  5.463  1.479  -0.663 3.318  H5  YJT 30 
YJT H6  H6  H  0 1 N N N -24.885 2.562  8.641  0.741  0.154  -1.698 H6  YJT 31 
YJT H7  H7  H  0 1 N N N -26.613 2.081  8.726  0.076  1.743  -1.650 H7  YJT 32 
YJT H8  H8  H  0 1 N N N -26.669 2.023  4.632  2.919  -0.218 1.010  H8  YJT 33 
YJT H9  H9  H  0 1 N N N -22.550 1.404  12.319 -3.179 2.479  2.123  H9  YJT 34 
YJT H10 H10 H  0 1 N N N -23.264 1.882  10.013 -1.449 1.013  1.167  H10 YJT 35 
YJT H11 H11 H  0 1 N N N -25.483 -1.620 12.643 -5.075 2.740  -1.692 H11 YJT 36 
YJT H12 H12 H  0 1 N N N -26.245 -1.159 10.358 -3.346 1.278  -2.656 H12 YJT 37 
# 
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 
YJT C6  C7  DOUB Y N 1  
YJT C6  C5  SING Y N 2  
YJT F1  C5  SING N N 3  
YJT C7  C2  SING Y N 4  
YJT C5  C4  DOUB Y N 5  
YJT O3  RU1 SING N N 6  
YJT RU1 O1  SING N N 7  
YJT RU1 N1  SING N N 8  
YJT RU1 RU2 SING N N 9  
YJT O1  C14 SING N N 10 
YJT C2  N1  SING N N 11 
YJT C2  C3  DOUB Y N 12 
YJT O7  C14 DOUB N N 13 
YJT C14 O2  SING N N 14 
YJT C4  C3  SING Y N 15 
YJT N1  C1  SING N N 16 
YJT O4  RU2 SING N N 17 
YJT RU2 O2  SING N N 18 
YJT RU2 N2  SING N N 19 
YJT C1  N2  SING N N 20 
YJT N2  C8  SING N N 21 
YJT C8  C9  DOUB Y N 22 
YJT C8  C13 SING Y N 23 
YJT C9  C10 SING Y N 24 
YJT C13 C12 DOUB Y N 25 
YJT C10 C11 DOUB Y N 26 
YJT C12 C11 SING Y N 27 
YJT C11 F2  SING N N 28 
YJT C4  H1  SING N N 29 
YJT O4  H2  SING N N 30 
YJT C6  H3  SING N N 31 
YJT C3  H4  SING N N 32 
YJT O3  H5  SING N N 33 
YJT C1  H6  SING N N 34 
YJT C1  H7  SING N N 35 
YJT C7  H8  SING N N 36 
YJT C10 H9  SING N N 37 
YJT C9  H10 SING N N 38 
YJT C12 H11 SING N N 39 
YJT C13 H12 SING N N 40 
# 
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 
YJT InChI            InChI                1.06  "InChI=1S/C13H10F2N2.CH2O3.2H2O.2Ru/c14-10-1-5-12(6-2-10)16-9-17-13-7-3-11(15)4-8-13;2-1(3)4;;;;/h1-8H,9H2;(H2,2,3,4);2*1H2;;/q-2;;;;2*+3/p-4" 
YJT InChIKey         InChI                1.06  MTQUSIMNYQTHAA-UHFFFAOYSA-J                                                                                                                    
YJT SMILES_CANONICAL CACTVS               3.385 "O[Ru@]12OC(=O)O[Ru@@]1(O)N(CN2c3ccc(F)cc3)c4ccc(F)cc4"                                                                                        
YJT SMILES           CACTVS               3.385 "O[Ru]12OC(=O)O[Ru]1(O)N(CN2c3ccc(F)cc3)c4ccc(F)cc4"                                                                                           
YJT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1N2CN([Ru]3([Ru]2(OC(=O)O3)O)O)c4ccc(cc4)F)F"                                                                                         
YJT SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1N2CN([Ru]3([Ru]2(OC(=O)O3)O)O)c4ccc(cc4)F)F"                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           YJT 
_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        "6,8-bis(4-fluorophenyl)-1,5-bis(oxidanyl)-2,4-dioxa-6,8-diaza-1$l^{4},5$l^{4}-diruthenabicyclo[3.3.0]octan-3-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 
YJT "Create component" 2023-06-19 PDBE 
YJT "Initial release"  2023-07-19 RCSB 
# 
