data_X1O
# 
_chem_comp.id                                    X1O 
_chem_comp.name                                  "{N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-(pyridin-4-yl)propanamide}bis[3,5-difluoro-2-(pyridin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+)" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C41 H30 F4 Ir N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2022-10-25 
_chem_comp.pdbx_modified_date                    2023-01-27 
_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                        890.927 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     X1O 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        8EWN 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
X1O C01  C1  C  0 1 Y N N -14.387 -34.520 -10.491 ? ? ? C01  X1O 1  
X1O C02  C2  C  0 1 Y N N -12.672 -36.693 -10.404 ? ? ? C02  X1O 2  
X1O C03  C3  C  0 1 Y N N -13.178 -34.460 -9.789  ? ? ? C03  X1O 3  
X1O C04  C4  C  0 1 Y N N -14.774 -35.689 -11.138 ? ? ? C04  X1O 4  
X1O C05  C5  C  0 1 Y N N -13.900 -36.784 -11.091 ? ? ? C05  X1O 5  
X1O C06  C6  C  0 1 Y N N -12.249 -35.533 -9.730  ? ? ? C06  X1O 6  
X1O C09  C7  C  0 1 Y N N -10.935 -35.324 -8.931  ? ? ? C09  X1O 7  
X1O C11  C8  C  0 1 Y N N -8.627  -34.588 -7.430  ? ? ? C11  X1O 8  
X1O C13  C9  C  0 1 Y N N -9.874  -36.237 -8.733  ? ? ? C13  X1O 9  
X1O C14  C10 C  0 1 Y N N -8.724  -35.882 -7.983  ? ? ? C14  X1O 10 
X1O C15  C11 C  0 1 Y N N -9.685  -33.695 -7.637  ? ? ? C15  X1O 11 
X1O C17  C12 C  0 1 Y N N -12.998 -33.979 -7.244  ? ? ? C17  X1O 12 
X1O C18  C13 C  0 1 Y N N -14.254 -35.164 -5.114  ? ? ? C18  X1O 13 
X1O C19  C14 C  0 1 Y N N -12.243 -34.738 -6.324  ? ? ? C19  X1O 14 
X1O C20  C15 C  0 1 Y N N -14.377 -33.698 -7.115  ? ? ? C20  X1O 15 
X1O C21  C16 C  0 1 Y N N -14.988 -34.343 -6.019  ? ? ? C21  X1O 16 
X1O C22  C17 C  0 1 Y N N -12.869 -35.369 -5.264  ? ? ? C22  X1O 17 
X1O C23  C18 C  0 1 Y N N -15.024 -32.772 -8.169  ? ? ? C23  X1O 18 
X1O C26  C19 C  0 1 Y N N -16.000 -31.091 -10.221 ? ? ? C26  X1O 19 
X1O C28  C20 C  0 1 Y N N -16.391 -32.426 -8.232  ? ? ? C28  X1O 20 
X1O C29  C21 C  0 1 Y N N -16.895 -31.576 -9.244  ? ? ? C29  X1O 21 
X1O C30  C22 C  0 1 Y N N -14.648 -31.448 -10.137 ? ? ? C30  X1O 22 
X1O C31  C23 C  0 1 Y N N -7.993  -31.794 -11.306 ? ? ? C31  X1O 23 
X1O C32  C24 C  0 1 Y N N -9.758  -33.315 -10.565 ? ? ? C32  X1O 24 
X1O C33  C25 C  0 1 Y N N -9.959  -31.244 -9.960  ? ? ? C33  X1O 25 
X1O C34  C26 C  0 1 Y N N -8.773  -30.867 -10.626 ? ? ? C34  X1O 26 
X1O C35  C27 C  0 1 Y N N -8.540  -33.073 -11.232 ? ? ? C35  X1O 27 
X1O C36  C28 C  0 1 Y N N -10.749 -30.319 -9.280  ? ? ? C36  X1O 28 
X1O C37  C29 C  0 1 Y N N -12.195 -28.612 -7.965  ? ? ? C37  X1O 29 
X1O C39  C30 C  0 1 Y N N -10.341 -28.991 -9.259  ? ? ? C39  X1O 30 
X1O C40  C31 C  0 1 Y N N -11.095 -28.059 -8.604  ? ? ? C40  X1O 31 
X1O C41  C32 C  0 1 Y N N -12.572 -29.974 -8.076  ? ? ? C41  X1O 32 
X1O C42  C33 C  0 1 N N N -13.040 -27.539 -7.340  ? ? ? C42  X1O 33 
X1O C44  C34 C  0 1 N N N -14.706 -27.640 -9.190  ? ? ? C44  X1O 34 
X1O C45  C35 C  0 1 N N N -15.853 -28.328 -8.475  ? ? ? C45  X1O 35 
X1O C46  C36 C  0 1 N N N -16.995 -27.925 -9.374  ? ? ? C46  X1O 36 
X1O C47  C37 C  0 1 Y N N -18.429 -27.676 -9.012  ? ? ? C47  X1O 37 
X1O C49  C38 C  0 1 Y N N -20.624 -27.346 -8.323  ? ? ? C49  X1O 38 
X1O C50  C39 C  0 1 Y N N -19.312 -27.607 -7.955  ? ? ? C50  X1O 39 
X1O C51  C40 C  0 1 Y N N -18.809 -27.516 -10.337 ? ? ? C51  X1O 40 
X1O C52  C41 C  0 1 Y N N -20.137 -27.253 -10.606 ? ? ? C52  X1O 41 
X1O F08  F1  F  0 1 N N N -15.965 -35.729 -11.786 ? ? ? F08  X1O 42 
X1O F10  F2  F  0 1 N N N -11.885 -37.766 -10.404 ? ? ? F10  X1O 43 
X1O F24  F3  F  0 1 N N N -16.313 -34.178 -5.819  ? ? ? F24  X1O 44 
X1O F25  F4  F  0 1 N N N -12.088 -36.202 -4.368  ? ? ? F25  X1O 45 
X1O N12  N1  N  0 1 Y N N -10.756 -34.089 -8.378  ? ? ? N12  X1O 46 
X1O N16  N2  N  0 1 Y N N -10.532 -32.441 -9.840  ? ? ? N16  X1O 47 
X1O N27  N3  N  0 1 Y N N -14.206 -32.258 -9.137  ? ? ? N27  X1O 48 
X1O N38  N4  N  0 1 Y N N -11.857 -30.889 -8.786  ? ? ? N38  X1O 49 
X1O N43  N5  N  0 1 N N N -13.432 -27.159 -8.689  ? ? ? N43  X1O 50 
X1O N53  N6  N  0 1 Y N N -20.989 -27.165 -9.597  ? ? ? N53  X1O 51 
X1O O48  O1  O  0 1 N N N -14.970 -27.360 -10.344 ? ? ? O48  X1O 52 
X1O IR07 IR1 IR 1 0 N N N -12.342 -32.938 -8.813  ? ? ? IR07 X1O 53 
X1O H1   H1  H  0 1 N N N -15.026 -33.650 -10.531 ? ? ? H1   X1O 54 
X1O H2   H2  H  0 1 N N N -14.170 -37.706 -11.585 ? ? ? H2   X1O 55 
X1O H3   H3  H  0 1 N N N -7.758  -34.293 -6.861  ? ? ? H3   X1O 56 
X1O H4   H4  H  0 1 N N N -9.941  -37.226 -9.162  ? ? ? H4   X1O 57 
X1O H5   H5  H  0 1 N N N -7.928  -36.597 -7.836  ? ? ? H5   X1O 58 
X1O H6   H6  H  0 1 N N N -9.651  -32.703 -7.212  ? ? ? H6   X1O 59 
X1O H7   H7  H  0 1 N N N -14.772 -35.640 -4.294  ? ? ? H7   X1O 60 
X1O H8   H8  H  0 1 N N N -11.174 -34.826 -6.448  ? ? ? H8   X1O 61 
X1O H9   H9  H  0 1 N N N -16.351 -30.455 -11.020 ? ? ? H9   X1O 62 
X1O H10  H10 H  0 1 N N N -17.069 -32.820 -7.489  ? ? ? H10  X1O 63 
X1O H11  H11 H  0 1 N N N -17.940 -31.305 -9.268  ? ? ? H11  X1O 64 
X1O H12  H12 H  0 1 N N N -13.950 -31.077 -10.873 ? ? ? H12  X1O 65 
X1O H13  H13 H  0 1 N N N -7.078  -31.553 -11.826 ? ? ? H13  X1O 66 
X1O H14  H14 H  0 1 N N N -10.134 -34.325 -10.633 ? ? ? H14  X1O 67 
X1O H15  H15 H  0 1 N N N -8.464  -29.832 -10.606 ? ? ? H15  X1O 68 
X1O H16  H16 H  0 1 N N N -8.019  -33.898 -11.696 ? ? ? H16  X1O 69 
X1O H17  H17 H  0 1 N N N -9.430  -28.696 -9.759  ? ? ? H17  X1O 70 
X1O H18  H18 H  0 1 N N N -10.860 -27.005 -8.586  ? ? ? H18  X1O 71 
X1O H19  H19 H  0 1 N N N -13.470 -30.301 -7.573  ? ? ? H19  X1O 72 
X1O H20  H20 H  0 1 N N N -12.476 -26.770 -6.792  ? ? ? H20  X1O 73 
X1O H21  H21 H  0 1 N N N -13.862 -27.910 -6.710  ? ? ? H21  X1O 74 
X1O H22  H22 H  0 1 N N N -15.984 -27.947 -7.451  ? ? ? H22  X1O 75 
X1O H23  H23 H  0 1 N N N -15.721 -29.420 -8.446  ? ? ? H23  X1O 76 
X1O H24  H24 H  0 1 N N N -17.037 -28.716 -10.137 ? ? ? H24  X1O 77 
X1O H25  H25 H  0 1 N N N -16.661 -26.985 -9.838  ? ? ? H25  X1O 78 
X1O H26  H26 H  0 1 N N N -21.378 -27.287 -7.552  ? ? ? H26  X1O 79 
X1O H27  H27 H  0 1 N N N -19.008 -27.744 -6.928  ? ? ? H27  X1O 80 
X1O H28  H28 H  0 1 N N N -18.086 -27.595 -11.135 ? ? ? H28  X1O 81 
X1O H29  H29 H  0 1 N N N -20.475 -27.121 -11.623 ? ? ? H29  X1O 82 
X1O H30  H30 H  0 1 N N N -12.841 -26.583 -9.254  ? ? ? H30  X1O 83 
# 
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 
X1O F08  C04  SING N N 1  
X1O C31  C35  DOUB Y N 2  
X1O C31  C34  SING Y N 3  
X1O C35  C32  SING Y N 4  
X1O C04  C05  DOUB Y N 5  
X1O C04  C01  SING Y N 6  
X1O C05  C02  SING Y N 7  
X1O C34  C33  DOUB Y N 8  
X1O C52  C51  DOUB Y N 9  
X1O C52  N53  SING Y N 10 
X1O C32  N16  DOUB Y N 11 
X1O C01  C03  DOUB Y N 12 
X1O C02  F10  SING N N 13 
X1O C02  C06  DOUB Y N 14 
X1O O48  C44  DOUB N N 15 
X1O C51  C47  SING Y N 16 
X1O C26  C30  DOUB Y N 17 
X1O C26  C29  SING Y N 18 
X1O C30  N27  SING Y N 19 
X1O C33  N16  SING Y N 20 
X1O C33  C36  SING N N 21 
X1O N16  IR07 SING N N 22 
X1O C03  C06  SING Y N 23 
X1O C03  IR07 SING N N 24 
X1O C06  C09  SING N N 25 
X1O N53  C49  DOUB Y N 26 
X1O C46  C47  SING N N 27 
X1O C46  C45  SING N N 28 
X1O C36  C39  DOUB Y N 29 
X1O C36  N38  SING Y N 30 
X1O C39  C40  SING Y N 31 
X1O C29  C28  DOUB Y N 32 
X1O C44  N43  SING N N 33 
X1O C44  C45  SING N N 34 
X1O N27  IR07 SING N N 35 
X1O N27  C23  DOUB Y N 36 
X1O C47  C50  DOUB Y N 37 
X1O C09  C13  DOUB Y N 38 
X1O C09  N12  SING Y N 39 
X1O IR07 N38  SING N N 40 
X1O IR07 N12  SING N N 41 
X1O IR07 C17  SING N N 42 
X1O N38  C41  DOUB Y N 43 
X1O C13  C14  SING Y N 44 
X1O N43  C42  SING N N 45 
X1O C40  C37  DOUB Y N 46 
X1O N12  C15  DOUB Y N 47 
X1O C49  C50  SING Y N 48 
X1O C28  C23  SING Y N 49 
X1O C23  C20  SING N N 50 
X1O C41  C37  SING Y N 51 
X1O C14  C11  DOUB Y N 52 
X1O C37  C42  SING N N 53 
X1O C15  C11  SING Y N 54 
X1O C17  C20  DOUB Y N 55 
X1O C17  C19  SING Y N 56 
X1O C20  C21  SING Y N 57 
X1O C19  C22  DOUB Y N 58 
X1O C21  F24  SING N N 59 
X1O C21  C18  DOUB Y N 60 
X1O C22  C18  SING Y N 61 
X1O C22  F25  SING N N 62 
X1O C01  H1   SING N N 63 
X1O C05  H2   SING N N 64 
X1O C11  H3   SING N N 65 
X1O C13  H4   SING N N 66 
X1O C14  H5   SING N N 67 
X1O C15  H6   SING N N 68 
X1O C18  H7   SING N N 69 
X1O C19  H8   SING N N 70 
X1O C26  H9   SING N N 71 
X1O C28  H10  SING N N 72 
X1O C29  H11  SING N N 73 
X1O C30  H12  SING N N 74 
X1O C31  H13  SING N N 75 
X1O C32  H14  SING N N 76 
X1O C34  H15  SING N N 77 
X1O C35  H16  SING N N 78 
X1O C39  H17  SING N N 79 
X1O C40  H18  SING N N 80 
X1O C41  H19  SING N N 81 
X1O C42  H20  SING N N 82 
X1O C42  H21  SING N N 83 
X1O C45  H22  SING N N 84 
X1O C45  H23  SING N N 85 
X1O C46  H24  SING N N 86 
X1O C46  H25  SING N N 87 
X1O C49  H26  SING N N 88 
X1O C50  H27  SING N N 89 
X1O C51  H28  SING N N 90 
X1O C52  H29  SING N N 91 
X1O N43  H30  SING N N 92 
# 
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 
X1O SMILES           ACDLabs              12.01 "Fc1cc2c(c(F)c1)c1ccccn1[Ir+]212(c3cc(F)cc(F)c3c3ccccn31)n1ccccc1c1ccc(cn12)CNC(=O)CCc1ccncc1"                                                                                                         
X1O InChI            InChI                1.06  "InChI=1S/C19H18N4O.2C11H6F2N.Ir/c24-19(7-5-15-8-11-20-12-9-15)23-14-16-4-6-18(22-13-16)17-3-1-2-10-21-17;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h1-4,6,8-13H,5,7,14H2,(H,23,24);2*1-4,6-7H;/q;;;+1" 
X1O InChIKey         InChI                1.06  NEHHQRNZQGEUJN-UHFFFAOYSA-N                                                                                                                                                                            
X1O SMILES_CANONICAL CACTVS               3.385 "Fc1cc(F)c(c([Ir+]c2cc(F)cc(F)c2c3ccccn3)c1)c4ccccn4.O=C(CCc5ccncc5)NCc6ccc(nc6)c7ccccn7"                                                                                                              
X1O SMILES           CACTVS               3.385 "Fc1cc(F)c(c([Ir+]c2cc(F)cc(F)c2c3ccccn3)c1)c4ccccn4.O=C(CCc5ccncc5)NCc6ccc(nc6)c7ccccn7"                                                                                                              
X1O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cnccc1CCC(=O)NCC2=CC=C3C4=CC=CC=[N]4[Ir+]56([N]3=C2)(c7cc(cc(c7C8=[N]5C=CC=C8)F)F)c9cc(cc(c9C1=CC=CC=[N]61)F)F"                                                                                     
X1O SMILES           "OpenEye OEToolkits" 2.0.7 "c1cnccc1CCC(=O)NCC2=CC=C3C4=CC=CC=[N]4[Ir+]56([N]3=C2)(c7cc(cc(c7C8=[N]5C=CC=C8)F)F)c9cc(cc(c9C1=CC=CC=[N]61)F)F"                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           X1O 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   12.01 
_pdbx_chem_comp_identifier.identifier        "{N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-(pyridin-4-yl)propanamide}bis[3,5-difluoro-2-(pyridin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+)" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
X1O "Create component" 2022-10-25 RCSB 
X1O "Initial release"  2023-02-01 RCSB 
# 
