data_X1I
# 
_chem_comp.id                                    X1I 
_chem_comp.name                                  
;{tert-butyl [1-{[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methylidene]amino}-1-oxo-3-(pyridin-4-yl)propan-2-yl]carbamate}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                               "C46 H37 F4 Ir N7 O3" 
_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                        1004.042 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     X1I 
_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        8EWM 
_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 
X1I C01  C1  C  0 1 Y N N -24.291 -15.613 -9.762  ? ? ? C01  X1I 1  
X1I C02  C2  C  0 1 Y N N -25.755 -15.327 -12.152 ? ? ? C02  X1I 2  
X1I C03  C3  C  0 1 Y N N -25.592 -16.127 -9.874  ? ? ? C03  X1I 3  
X1I C04  C4  C  0 1 Y N N -23.729 -14.952 -10.869 ? ? ? C04  X1I 4  
X1I C05  C5  C  0 1 Y N N -24.460 -14.811 -12.055 ? ? ? C05  X1I 5  
X1I C06  C6  C  0 1 Y N N -26.331 -15.989 -11.061 ? ? ? C06  X1I 6  
X1I C09  C7  C  0 1 Y N N -27.691 -16.593 -10.997 ? ? ? C09  X1I 7  
X1I C11  C8  C  0 1 Y N N -29.936 -17.810 -10.320 ? ? ? C11  X1I 8  
X1I C13  C9  C  0 1 Y N N -28.665 -16.631 -11.988 ? ? ? C13  X1I 9  
X1I C14  C10 C  0 1 Y N N -29.851 -17.276 -11.621 ? ? ? C14  X1I 10 
X1I C15  C11 C  0 1 Y N N -29.190 -17.749 -9.641  ? ? ? C15  X1I 11 
X1I C17  C12 C  0 1 Y N N -26.944 -15.212 -7.839  ? ? ? C17  X1I 12 
X1I C18  C13 C  0 1 Y N N -27.301 -12.629 -6.883  ? ? ? C18  X1I 13 
X1I C19  C14 C  0 1 Y N N -27.765 -14.324 -8.550  ? ? ? C19  X1I 14 
X1I C20  C15 C  0 1 Y N N -26.286 -14.831 -6.668  ? ? ? C20  X1I 15 
X1I C21  C16 C  0 1 Y N N -26.478 -13.527 -6.192  ? ? ? C21  X1I 16 
X1I C22  C17 C  0 1 Y N N -27.946 -13.023 -8.061  ? ? ? C22  X1I 17 
X1I C23  C18 C  0 1 Y N N -25.454 -15.917 -6.075  ? ? ? C23  X1I 18 
X1I C26  C19 C  0 1 Y N N -23.997 -18.082 -5.187  ? ? ? C26  X1I 19 
X1I C28  C20 C  0 1 Y N N -24.701 -15.804 -4.901  ? ? ? C28  X1I 20 
X1I C29  C21 C  0 1 Y N N -23.958 -16.898 -4.440  ? ? ? C29  X1I 21 
X1I C30  C22 C  0 1 Y N N -24.770 -18.128 -6.353  ? ? ? C30  X1I 22 
X1I C31  C23 C  0 1 Y N N -28.897 -19.970 -5.319  ? ? ? C31  X1I 23 
X1I C32  C24 C  0 1 Y N N -28.228 -17.733 -6.009  ? ? ? C32  X1I 24 
X1I C33  C25 C  0 1 Y N N -27.566 -19.539 -7.290  ? ? ? C33  X1I 25 
X1I C34  C26 C  0 1 Y N N -28.210 -20.439 -6.438  ? ? ? C34  X1I 26 
X1I C35  C27 C  0 1 Y N N -28.894 -18.586 -5.120  ? ? ? C35  X1I 27 
X1I C36  C28 C  0 1 Y N N -26.816 -19.945 -8.496  ? ? ? C36  X1I 28 
X1I C37  C29 C  0 1 Y N N -25.400 -20.455 -10.767 ? ? ? C37  X1I 29 
X1I C39  C30 C  0 1 Y N N -26.665 -21.264 -8.924  ? ? ? C39  X1I 30 
X1I C40  C31 C  0 1 Y N N -25.937 -21.549 -10.080 ? ? ? C40  X1I 31 
X1I C41  C32 C  0 1 Y N N -25.573 -19.157 -10.282 ? ? ? C41  X1I 32 
X1I C42  C33 C  0 1 N N N -24.569 -20.668 -12.035 ? ? ? C42  X1I 33 
X1I C44  C34 C  0 1 N N N -22.451 -21.218 -10.629 ? ? ? C44  X1I 34 
X1I C45  C35 C  0 1 N N S -21.017 -21.708 -10.430 ? ? ? C45  X1I 35 
X1I C46  C36 C  0 1 N N N -20.602 -23.178 -10.357 ? ? ? C46  X1I 36 
X1I C47  C37 C  0 1 Y N N -19.093 -23.154 -10.572 ? ? ? C47  X1I 37 
X1I C49  C38 C  0 1 Y N N -16.851 -23.178 -9.747  ? ? ? C49  X1I 38 
X1I C50  C39 C  0 1 Y N N -18.220 -23.240 -9.493  ? ? ? C50  X1I 39 
X1I C51  C40 C  0 1 Y N N -18.600 -22.947 -11.858 ? ? ? C51  X1I 40 
X1I C52  C41 C  0 1 Y N N -17.219 -22.890 -12.046 ? ? ? C52  X1I 41 
X1I C55  C42 C  0 1 N N N -19.934 -19.789 -9.280  ? ? ? C55  X1I 42 
X1I C57  C43 C  0 1 N N N -18.623 -18.483 -11.025 ? ? ? C57  X1I 43 
X1I C59  C44 C  0 1 N N N -17.662 -17.926 -9.959  ? ? ? C59  X1I 44 
X1I C60  C45 C  0 1 N N N -17.923 -19.604 -11.815 ? ? ? C60  X1I 45 
X1I C61  C46 C  0 1 N N N -18.983 -17.348 -12.000 ? ? ? C61  X1I 46 
X1I F08  F1  F  0 1 N N N -22.480 -14.445 -10.797 ? ? ? F08  X1I 47 
X1I F10  F2  F  0 1 N N N -26.425 -15.170 -13.315 ? ? ? F10  X1I 48 
X1I F24  F3  F  0 1 N N N -25.881 -13.102 -5.059  ? ? ? F24  X1I 49 
X1I F25  F4  F  0 1 N N N -28.740 -12.152 -8.722  ? ? ? F25  X1I 50 
X1I N12  N1  N  0 1 Y N N -27.999 -17.161 -9.843  ? ? ? N12  X1I 51 
X1I N16  N2  N  0 1 Y N N -27.591 -18.223 -7.075  ? ? ? N16  X1I 52 
X1I N27  N3  N  0 1 Y N N -25.446 -17.055 -6.776  ? ? ? N27  X1I 53 
X1I N38  N4  N  0 1 Y N N -26.265 -18.937 -9.164  ? ? ? N38  X1I 54 
X1I N43  N5  N  0 1 N N N -23.197 -21.170 -11.901 ? ? ? N43  X1I 55 
X1I N53  N6  N  0 1 Y N N -16.395 -23.004 -10.996 ? ? ? N53  X1I 56 
X1I N54  N7  N  0 1 N N N -20.513 -21.130 -9.175  ? ? ? N54  X1I 57 
X1I O48  O1  O  0 1 N N N -22.964 -20.807 -9.613  ? ? ? O48  X1I 58 
X1I O56  O2  O  0 1 N N N -19.844 -18.950 -10.437 ? ? ? O56  X1I 59 
X1I O58  O3  O  0 1 N N N -19.528 -19.323 -8.241  ? ? ? O58  X1I 60 
X1I IR07 IR1 IR 1 0 N N N -26.594 -17.107 -8.419  ? ? ? IR07 X1I 61 
X1I H1   H1  H  0 1 N N N -23.732 -15.723 -8.844  ? ? ? H1   X1I 62 
X1I H2   H2  H  0 1 N N N -24.021 -14.301 -12.899 ? ? ? H2   X1I 63 
X1I H3   H3  H  0 1 N N N -30.848 -18.312 -10.033 ? ? ? H3   X1I 64 
X1I H4   H4  H  0 1 N N N -28.518 -16.196 -12.966 ? ? ? H4   X1I 65 
X1I H5   H5  H  0 1 N N N -30.676 -17.362 -12.313 ? ? ? H5   X1I 66 
X1I H6   H6  H  0 1 N N N -29.365 -18.193 -8.672  ? ? ? H6   X1I 67 
X1I H7   H7  H  0 1 N N N -27.439 -11.627 -6.505  ? ? ? H7   X1I 68 
X1I H8   H8  H  0 1 N N N -28.251 -14.639 -9.462  ? ? ? H8   X1I 69 
X1I H9   H9  H  0 1 N N N -23.438 -18.949 -4.867  ? ? ? H9   X1I 70 
X1I H10  H10 H  0 1 N N N -24.693 -14.874 -4.351  ? ? ? H10  X1I 71 
X1I H11  H11 H  0 1 N N N -23.372 -16.831 -3.535  ? ? ? H11  X1I 72 
X1I H12  H12 H  0 1 N N N -24.821 -19.046 -6.920  ? ? ? H12  X1I 73 
X1I H13  H13 H  0 1 N N N -29.405 -20.641 -4.642  ? ? ? H13  X1I 74 
X1I H14  H14 H  0 1 N N N -28.230 -16.668 -5.830  ? ? ? H14  X1I 75 
X1I H15  H15 H  0 1 N N N -28.176 -21.498 -6.646  ? ? ? H15  X1I 76 
X1I H16  H16 H  0 1 N N N -29.412 -18.169 -4.269  ? ? ? H16  X1I 77 
X1I H17  H17 H  0 1 N N N -27.113 -22.068 -8.359  ? ? ? H17  X1I 78 
X1I H18  H18 H  0 1 N N N -25.795 -22.562 -10.426 ? ? ? H18  X1I 79 
X1I H19  H19 H  0 1 N N N -25.142 -18.324 -10.817 ? ? ? H19  X1I 80 
X1I H20  H20 H  0 1 N N N -24.984 -20.453 -13.008 ? ? ? H20  X1I 81 
X1I H21  H21 H  0 1 N N N -20.426 -21.264 -11.244 ? ? ? H21  X1I 82 
X1I H22  H22 H  0 1 N N N -21.099 -23.763 -11.145 ? ? ? H22  X1I 83 
X1I H23  H23 H  0 1 N N N -20.849 -23.604 -9.373  ? ? ? H23  X1I 84 
X1I H24  H24 H  0 1 N N N -16.151 -23.271 -8.930  ? ? ? H24  X1I 85 
X1I H25  H25 H  0 1 N N N -18.593 -23.352 -8.486  ? ? ? H25  X1I 86 
X1I H26  H26 H  0 1 N N N -19.274 -22.833 -12.694 ? ? ? H26  X1I 87 
X1I H27  H27 H  0 1 N N N -16.814 -22.754 -13.038 ? ? ? H27  X1I 88 
X1I H28  H28 H  0 1 N N N -17.394 -18.725 -9.253  ? ? ? H28  X1I 89 
X1I H29  H29 H  0 1 N N N -16.752 -17.548 -10.448 ? ? ? H29  X1I 90 
X1I H30  H30 H  0 1 N N N -18.153 -17.106 -9.415  ? ? ? H30  X1I 91 
X1I H31  H31 H  0 1 N N N -17.658 -20.425 -11.132 ? ? ? H31  X1I 92 
X1I H32  H32 H  0 1 N N N -18.601 -19.981 -12.595 ? ? ? H32  X1I 93 
X1I H33  H33 H  0 1 N N N -17.010 -19.208 -12.283 ? ? ? H33  X1I 94 
X1I H34  H34 H  0 1 N N N -19.485 -16.538 -11.451 ? ? ? H34  X1I 95 
X1I H35  H35 H  0 1 N N N -18.065 -16.961 -12.467 ? ? ? H35  X1I 96 
X1I H36  H36 H  0 1 N N N -19.656 -17.734 -12.780 ? ? ? H36  X1I 97 
X1I H37  H37 H  0 1 N N N -20.563 -21.621 -8.305  ? ? ? H37  X1I 98 
# 
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 
X1I F10  C02  SING N N 1   
X1I C02  C05  DOUB Y N 2   
X1I C02  C06  SING Y N 3   
X1I C05  C04  SING Y N 4   
X1I C52  C51  DOUB Y N 5   
X1I C52  N53  SING Y N 6   
X1I C42  N43  DOUB N N 7   
X1I C42  C37  SING N N 8   
X1I C61  C57  SING N N 9   
X1I C13  C14  DOUB Y N 10  
X1I C13  C09  SING Y N 11  
X1I N43  C44  SING N N 12  
X1I C51  C47  SING Y N 13  
X1I C60  C57  SING N N 14  
X1I C14  C11  SING Y N 15  
X1I C06  C09  SING N N 16  
X1I C06  C03  DOUB Y N 17  
X1I C57  O56  SING N N 18  
X1I C57  C59  SING N N 19  
X1I C09  N12  DOUB Y N 20  
X1I N53  C49  DOUB Y N 21  
X1I C04  F08  SING N N 22  
X1I C04  C01  DOUB Y N 23  
X1I C37  C41  DOUB Y N 24  
X1I C37  C40  SING Y N 25  
X1I C44  C45  SING N N 26  
X1I C44  O48  DOUB N N 27  
X1I C47  C46  SING N N 28  
X1I C47  C50  DOUB Y N 29  
X1I O56  C55  SING N N 30  
X1I C45  C46  SING N N 31  
X1I C45  N54  SING N N 32  
X1I C11  C15  DOUB Y N 33  
X1I C41  N38  SING Y N 34  
X1I C40  C39  DOUB Y N 35  
X1I C03  C01  SING Y N 36  
X1I C03  IR07 SING N N 37  
X1I N12  C15  SING Y N 38  
X1I N12  IR07 SING N N 39  
X1I C49  C50  SING Y N 40  
X1I C55  N54  SING N N 41  
X1I C55  O58  DOUB N N 42  
X1I N38  C36  DOUB Y N 43  
X1I N38  IR07 SING N N 44  
X1I C39  C36  SING Y N 45  
X1I F25  C22  SING N N 46  
X1I C19  C22  DOUB Y N 47  
X1I C19  C17  SING Y N 48  
X1I C36  C33  SING N N 49  
X1I IR07 C17  SING N N 50  
X1I IR07 N16  SING N N 51  
X1I IR07 N27  SING N N 52  
X1I C22  C18  SING Y N 53  
X1I C17  C20  DOUB Y N 54  
X1I C33  N16  DOUB Y N 55  
X1I C33  C34  SING Y N 56  
X1I N16  C32  SING Y N 57  
X1I C18  C21  DOUB Y N 58  
X1I N27  C30  DOUB Y N 59  
X1I N27  C23  SING Y N 60  
X1I C20  C21  SING Y N 61  
X1I C20  C23  SING N N 62  
X1I C34  C31  DOUB Y N 63  
X1I C30  C26  SING Y N 64  
X1I C21  F24  SING N N 65  
X1I C23  C28  DOUB Y N 66  
X1I C32  C35  DOUB Y N 67  
X1I C31  C35  SING Y N 68  
X1I C26  C29  DOUB Y N 69  
X1I C28  C29  SING Y N 70  
X1I C01  H1   SING N N 71  
X1I C05  H2   SING N N 72  
X1I C11  H3   SING N N 73  
X1I C13  H4   SING N N 74  
X1I C14  H5   SING N N 75  
X1I C15  H6   SING N N 76  
X1I C18  H7   SING N N 77  
X1I C19  H8   SING N N 78  
X1I C26  H9   SING N N 79  
X1I C28  H10  SING N N 80  
X1I C29  H11  SING N N 81  
X1I C30  H12  SING N N 82  
X1I C31  H13  SING N N 83  
X1I C32  H14  SING N N 84  
X1I C34  H15  SING N N 85  
X1I C35  H16  SING N N 86  
X1I C39  H17  SING N N 87  
X1I C40  H18  SING N N 88  
X1I C41  H19  SING N N 89  
X1I C42  H20  SING N N 90  
X1I C45  H21  SING N N 91  
X1I C46  H22  SING N N 92  
X1I C46  H23  SING N N 93  
X1I C49  H24  SING N N 94  
X1I C50  H25  SING N N 95  
X1I C51  H26  SING N N 96  
X1I C52  H27  SING N N 97  
X1I C59  H28  SING N N 98  
X1I C59  H29  SING N N 99  
X1I C59  H30  SING N N 100 
X1I C60  H31  SING N N 101 
X1I C60  H32  SING N N 102 
X1I C60  H33  SING N N 103 
X1I C61  H34  SING N N 104 
X1I C61  H35  SING N N 105 
X1I C61  H36  SING N N 106 
X1I N54  H37  SING N N 107 
# 
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 
X1I SMILES           ACDLabs              12.01 "Fc1cc2c(c(F)c1)c1ccccn1[Ir+]212(c3cc(F)cc(F)c3c3ccccn31)n1ccccc1c1ccc(cn12)/C=N\C(=O)C(NC(=O)OC(C)(C)C)Cc1ccncc1"                                                                                                                                               
X1I InChI            InChI                1.06  "InChI=1S/C24H25N5O3.2C11H6F2N.Ir/c1-24(2,3)32-23(31)29-21(14-17-9-12-25-13-10-17)22(30)28-16-18-7-8-20(27-15-18)19-6-4-5-11-26-19;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h4-13,15-16,21H,14H2,1-3H3,(H,29,31);2*1-4,6-7H;/q;;;+1/b28-16-;;;/t21-;;;/m0.../s1" 
X1I InChIKey         InChI                1.06  LDKNWUFMVCZIBD-KTTJNWLLSA-N                                                                                                                                                                                                                                      
X1I SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)OC(=O)N[C@@H](Cc1ccncc1)C(=O)N=Cc2ccc(nc2)c3ccccn3.Fc4cc(F)c(c([Ir+]c5cc(F)cc(F)c5c6ccccn6)c4)c7ccccn7"                                                                                                                                                 
X1I SMILES           CACTVS               3.385 "CC(C)(C)OC(=O)N[CH](Cc1ccncc1)C(=O)N=Cc2ccc(nc2)c3ccccn3.Fc4cc(F)c(c([Ir+]c5cc(F)cc(F)c5c6ccccn6)c4)c7ccccn7"                                                                                                                                                   
X1I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)OC(=O)N[C@@H](Cc1ccncc1)C(=O)/N=C\C2=C[N]3=C(C=C2)C4=[N]([Ir+]356(c7cc(cc(c7C8=[N]5C=CC=C8)F)F)c9cc(cc(c9C1=CC=CC=[N]61)F)F)C=CC=C4"                                                                                                                    
X1I SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)OC(=O)NC(Cc1ccncc1)C(=O)N=CC2=C[N]3=C(C=C2)C4=[N]([Ir+]356(c7cc(cc(c7C8=[N]5C=CC=C8)F)F)c9cc(cc(c9C1=CC=CC=[N]61)F)F)C=CC=C4"                                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           X1I 
_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        
;{tert-butyl [1-{[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methylidene]amino}-1-oxo-3-(pyridin-4-yl)propan-2-yl]carbamate}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 
X1I "Create component" 2022-10-25 RCSB 
X1I "Initial release"  2023-02-01 RCSB 
# 
