data_A1IQW
# 
_chem_comp.id                                    A1IQW 
_chem_comp.name                                  
;[Ru2-N,N'-diphenylformamidinate(O2CCH3)2(O2CO)] complex
;
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H15 F2 N2 O7 Ru2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "Diruthenium complex" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-02 
_chem_comp.pdbx_modified_date                    2024-12-06 
_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                        611.458 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IQW 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        9GYS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1IQW C12 C1  C  0  1 Y N N N N N 50.392 15.965 -9.549  ? ? ? C12 A1IQW 1  
A1IQW C11 C2  C  0  1 Y N N N N N 51.132 16.496 -8.489  ? ? ? C11 A1IQW 2  
A1IQW C10 C3  C  0  1 Y N N N N N 50.671 16.334 -7.202  ? ? ? C10 A1IQW 3  
A1IQW C13 C4  C  0  1 Y N N N N N 49.226 15.298 -9.319  ? ? ? C13 A1IQW 4  
A1IQW C7  C5  C  0  1 N N N N N N 47.665 13.128 -7.786  ? ? ? C7  A1IQW 5  
A1IQW C3  C6  C  0  1 N N N N N N 43.034 15.161 -6.169  ? ? ? C3  A1IQW 6  
A1IQW C4  C7  C  0  1 N N N N N N 41.648 15.634 -5.907  ? ? ? C4  A1IQW 7  
A1IQW C5  C8  C  0  1 N N N N N N 44.454 13.737 -9.404  ? ? ? C5  A1IQW 8  
A1IQW C9  C9  C  0  1 Y N N N N N 49.500 15.662 -6.968  ? ? ? C9  A1IQW 9  
A1IQW C8  C10 C  0  1 Y N N N N N 48.760 15.153 -7.973  ? ? ? C8  A1IQW 10 
A1IQW N1  N1  N  -1 1 N N N N N N 47.529 14.426 -7.705  ? ? ? N1  A1IQW 11 
A1IQW N2  N2  N  0  1 N N N N N N 46.645 12.309 -7.541  ? ? ? N2  A1IQW 12 
A1IQW O1  O1  O  -1 1 N N N N N N 46.446 15.329 -5.363  ? ? ? O1  A1IQW 13 
A1IQW O2  O2  O  0  1 N N N N N N 45.880 13.256 -4.826  ? ? ? O2  A1IQW 14 
A1IQW RU1 RU1 RU 2  0 N N N N N N 45.687 15.194 -7.253  ? ? ? RU1 A1IQW 15 
A1IQW RU2 RU2 RU 2  0 N N N N N N 44.985 13.077 -6.652  ? ? ? RU2 A1IQW 16 
A1IQW O6  O3  O  0  1 N N N N N N 44.100 12.938 -8.473  ? ? ? O6  A1IQW 17 
A1IQW O5  O4  O  -1 1 N N N N N N 44.918 14.882 -9.112  ? ? ? O5  A1IQW 18 
A1IQW O3  O5  O  -1 1 N N N N N N 43.901 15.957 -6.584  ? ? ? O3  A1IQW 19 
A1IQW O4  O6  O  0  1 N N N N N N 43.261 13.940 -5.953  ? ? ? O4  A1IQW 20 
A1IQW C20 C11 C  0  1 Y N N N N N 47.775 10.239 -6.885  ? ? ? C20 A1IQW 21 
A1IQW C15 C12 C  0  1 Y N N N N N 46.874 10.935 -7.691  ? ? ? C15 A1IQW 22 
A1IQW O8  O7  O  0  1 N N N N N N 44.295 13.217 -10.823 ? ? ? O8  A1IQW 23 
A1IQW C16 C13 C  0  1 Y N N N N N 46.114 10.290 -8.665  ? ? ? C16 A1IQW 24 
A1IQW C17 C14 C  0  1 Y N N N N N 46.247 8.948  -8.861  ? ? ? C17 A1IQW 25 
A1IQW F2  F1  F  0  1 N N N N N N 52.343 17.198 -8.751  ? ? ? F2  A1IQW 26 
A1IQW C18 C15 C  0  1 Y N N N N N 47.140 8.238  -8.091  ? ? ? C18 A1IQW 27 
A1IQW C19 C16 C  0  1 Y N N N N N 47.889 8.850  -7.104  ? ? ? C19 A1IQW 28 
A1IQW F1  F2  F  0  1 N N N N N N 47.300 6.823  -8.277  ? ? ? F1  A1IQW 29 
A1IQW H1  H1  H  0  1 N N N N N N 50.748 16.085 -10.562 ? ? ? H1  A1IQW 30 
A1IQW H2  H2  H  0  1 N N N N N N 51.234 16.738 -6.374  ? ? ? H2  A1IQW 31 
A1IQW H3  H3  H  0  1 N N N N N N 48.661 14.884 -10.141 ? ? ? H3  A1IQW 32 
A1IQW H4  H4  H  0  1 N N N N N N 48.624 12.712 -8.057  ? ? ? H4  A1IQW 33 
A1IQW H7  H7  H  0  1 N N N N N N 41.034 14.793 -5.553  ? ? ? H7  A1IQW 34 
A1IQW H8  H8  H  0  1 N N N N N N 41.668 16.422 -5.139  ? ? ? H8  A1IQW 35 
A1IQW H9  H9  H  0  1 N N N N N N 41.217 16.038 -6.835  ? ? ? H9  A1IQW 36 
A1IQW H10 H10 H  0  1 N N N N N N 49.161 15.537 -5.950  ? ? ? H10 A1IQW 37 
A1IQW H13 H13 H  0  1 N N N N N N 48.359 10.741 -6.128  ? ? ? H13 A1IQW 38 
A1IQW H14 H14 H  0  1 N N N N N N 45.418 10.855 -9.266  ? ? ? H14 A1IQW 39 
A1IQW H15 H15 H  0  1 N N N N N N 45.657 8.446  -9.614  ? ? ? H15 A1IQW 40 
A1IQW H16 H16 H  0  1 N N N N N N 48.564 8.263  -6.498  ? ? ? H16 A1IQW 41 
A1IQW C1  C17 C  0  1 N N N N N N ?      ?      ?       ? ? ? C1  A1IQW 42 
A1IQW C2  C18 C  0  1 N N N N N N ?      ?      ?       ? ? ? C2  A1IQW 43 
A1IQW H12 H12 H  0  1 N N N N N N ?      ?      ?       ? ? ? H12 A1IQW 44 
A1IQW H6  H6  H  0  1 N N N N N N ?      ?      ?       ? ? ? H6  A1IQW 45 
A1IQW H11 H11 H  0  1 N N N N N N ?      ?      ?       ? ? ? H11 A1IQW 46 
# 
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 
A1IQW O8  C5  DOUB N N 1  
A1IQW C12 C13 DOUB Y N 2  
A1IQW C12 C11 SING Y N 3  
A1IQW C5  O5  SING N N 4  
A1IQW C5  O6  SING N N 5  
A1IQW C13 C8  SING Y N 6  
A1IQW O5  RU1 SING N N 7  
A1IQW C17 C16 DOUB Y N 8  
A1IQW C17 C18 SING Y N 9  
A1IQW F2  C11 SING N N 10 
A1IQW C16 C15 SING Y N 11 
A1IQW C11 C10 DOUB Y N 12 
A1IQW O6  RU2 SING N N 13 
A1IQW F1  C18 SING N N 14 
A1IQW C18 C19 DOUB Y N 15 
A1IQW C8  N1  SING N N 16 
A1IQW C8  C9  DOUB Y N 17 
A1IQW C7  N1  DOUB N N 18 
A1IQW C7  N2  SING N N 19 
A1IQW N1  RU1 SING N N 20 
A1IQW C15 N2  SING N N 21 
A1IQW C15 C20 DOUB Y N 22 
A1IQW N2  RU2 SING N N 23 
A1IQW RU1 RU2 SING N N 24 
A1IQW RU1 O3  SING N N 25 
A1IQW RU1 O1  SING N N 26 
A1IQW C10 C9  SING Y N 27 
A1IQW C19 C20 SING Y N 28 
A1IQW RU2 O4  SING N N 29 
A1IQW RU2 O2  SING N N 30 
A1IQW O3  C3  SING N N 31 
A1IQW C3  O4  DOUB N N 32 
A1IQW C3  C4  SING N N 33 
A1IQW C12 H1  SING N N 34 
A1IQW C10 H2  SING N N 35 
A1IQW C13 H3  SING N N 36 
A1IQW C7  H4  SING N N 37 
A1IQW C4  H7  SING N N 38 
A1IQW C4  H8  SING N N 39 
A1IQW C4  H9  SING N N 40 
A1IQW C9  H10 SING N N 41 
A1IQW C20 H13 SING N N 42 
A1IQW C16 H14 SING N N 43 
A1IQW C17 H15 SING N N 44 
A1IQW C19 H16 SING N N 45 
A1IQW O1  C1  SING N N 46 
A1IQW C1  O2  DOUB N N 47 
A1IQW C1  C2  SING N N 48 
A1IQW C2  H12 SING N N 49 
A1IQW C2  H6  SING N N 50 
A1IQW C2  H11 SING N N 51 
# 
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 
A1IQW InChI            InChI                1.06  "InChI=1S/C13H9F2N2.2C2H4O2.CH2O3.2Ru/c14-10-1-5-12(6-2-10)16-9-17-13-7-3-11(15)4-8-13;2*1-2(3)4;2-1(3)4;;/h1-9H;2*1H3,(H,3,4);(H2,2,3,4);;/q-1;;;;+1;+4/p-4" 
A1IQW InChIKey         InChI                1.06  SGNOFJFBIMDYBK-UHFFFAOYSA-J                                                                                                                                   
A1IQW SMILES_CANONICAL CACTVS               3.385 "CC(=O)[O-].CC(=O)[O-].[O-]C(=O)O[Ru++]N(C=[N-]([Ru++])c1ccc(F)cc1)c2ccc(F)cc2"                                                                               
A1IQW SMILES           CACTVS               3.385 "CC(=O)[O-].CC(=O)[O-].[O-]C(=O)O[Ru++]N(C=[N-]([Ru++])c1ccc(F)cc1)c2ccc(F)cc2"                                                                               
A1IQW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=O[Ru+2]234N(C=[N-]([Ru+2]2([O-]1)([O-]C(=O3)C)[O-]C(=O)O4)c5ccc(cc5)F)c6ccc(cc6)F"                                                                       
A1IQW SMILES           "OpenEye OEToolkits" 2.0.7 "CC1=O[Ru+2]234N(C=[N-]([Ru+2]2([O-]1)([O-]C(=O3)C)[O-]C(=O)O4)c5ccc(cc5)F)c6ccc(cc6)F"                                                                       
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IQW 
_pdbx_chem_comp_synonyms.name         "Diruthenium complex" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IQW "Create component"     2024-10-02 PDBE 
A1IQW "Modify aromatic_flag" 2024-11-25 PDBE 
A1IQW "Modify name"          2024-11-25 PDBE 
A1IQW "Initial release"      2024-12-11 RCSB 
# 
