data_IRQ
# 
_chem_comp.id                                    IRQ 
_chem_comp.name                                  "lambda-{1-([2,2'-bipyridin]-5-ylmethyl)pyrrolidine-2,5-dione}bis[2-(2,4-difluorophenyl)pyridine)]iridium(III)" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C37 H25 F4 Ir N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    3 
_chem_comp.pdbx_initial_date                     2022-08-27 
_chem_comp.pdbx_modified_date                    2023-03-10 
_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                        839.837 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IRQ 
_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        7YLK 
_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.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 
IRQ C01 C1  C  0 1 Y N N -1.060 3.896  -0.481 ? ? ? C01 IRQ 1  
IRQ C02 C2  C  0 1 Y N N -1.192 3.355  -1.744 ? ? ? C02 IRQ 2  
IRQ C03 C3  C  0 1 Y N N -1.450 4.194  -2.812 ? ? ? C03 IRQ 3  
IRQ C04 C4  C  0 1 Y N N -1.556 5.554  -2.591 ? ? ? C04 IRQ 4  
IRQ C05 C5  C  0 1 Y N N -1.405 6.040  -1.311 ? ? ? C05 IRQ 5  
IRQ C06 C6  C  0 1 Y N N -1.500 7.482  -0.985 ? ? ? C06 IRQ 6  
IRQ C07 C7  C  0 1 Y N N -1.749 8.465  -1.917 ? ? ? C07 IRQ 7  
IRQ C08 C8  C  0 1 Y N N -1.817 9.778  -1.508 ? ? ? C08 IRQ 8  
IRQ C09 C9  C  0 1 Y N N -1.636 10.094 -0.175 ? ? ? C09 IRQ 9  
IRQ C10 C10 C  0 1 Y N N -1.395 9.080  0.705  ? ? ? C10 IRQ 10 
IRQ C11 C11 C  0 1 Y N N -3.953 6.456  1.863  ? ? ? C11 IRQ 11 
IRQ C12 C12 C  0 1 Y N N -5.227 6.133  2.268  ? ? ? C12 IRQ 12 
IRQ C13 C13 C  0 1 Y N N -5.410 5.021  3.059  ? ? ? C13 IRQ 13 
IRQ C14 C14 C  0 1 Y N N -4.307 4.275  3.419  ? ? ? C14 IRQ 14 
IRQ C15 C15 C  0 1 Y N N -3.032 4.624  2.993  ? ? ? C15 IRQ 15 
IRQ C16 C16 C  0 1 Y N N -1.767 3.921  3.309  ? ? ? C16 IRQ 16 
IRQ C17 C17 C  0 1 Y N N -1.677 2.757  4.091  ? ? ? C17 IRQ 17 
IRQ C18 C18 C  0 1 Y N N -0.446 2.178  4.316  ? ? ? C18 IRQ 18 
IRQ C19 C19 C  0 1 Y N N 0.687  2.743  3.764  ? ? ? C19 IRQ 19 
IRQ C20 C20 C  0 1 Y N N 0.609  3.886  2.985  ? ? ? C20 IRQ 20 
IRQ C21 C21 C  0 1 Y N N -0.620 4.503  2.745  ? ? ? C21 IRQ 21 
IRQ C22 C22 C  0 1 Y N N 1.847  6.320  0.512  ? ? ? C22 IRQ 22 
IRQ C23 C23 C  0 1 Y N N 3.152  6.703  0.476  ? ? ? C23 IRQ 23 
IRQ C24 C24 C  0 1 Y N N 3.651  7.507  1.480  ? ? ? C24 IRQ 24 
IRQ C25 C25 C  0 1 Y N N 2.824  7.922  2.505  ? ? ? C25 IRQ 25 
IRQ C26 C26 C  0 1 Y N N 1.503  7.512  2.513  ? ? ? C26 IRQ 26 
IRQ C27 C27 C  0 1 Y N N 0.490  7.863  3.532  ? ? ? C27 IRQ 27 
IRQ C28 C28 C  0 1 Y N N 0.734  8.659  4.653  ? ? ? C28 IRQ 28 
IRQ C29 C29 C  0 1 Y N N -0.303 8.917  5.541  ? ? ? C29 IRQ 29 
IRQ C30 C30 C  0 1 Y N N -1.554 8.374  5.310  ? ? ? C30 IRQ 30 
IRQ C31 C31 C  0 1 Y N N -1.791 7.588  4.204  ? ? ? C31 IRQ 31 
IRQ C32 C32 C  0 1 Y N N -0.783 7.300  3.287  ? ? ? C32 IRQ 32 
IRQ C33 C33 C  0 1 N N N -1.073 1.839  -1.976 ? ? ? C33 IRQ 33 
IRQ C34 C34 C  0 1 N N N 0.618  1.328  -3.831 ? ? ? C34 IRQ 34 
IRQ C35 C35 C  0 1 N N N 2.150  1.308  -3.875 ? ? ? C35 IRQ 35 
IRQ C36 C36 C  0 1 N N N 2.663  1.850  -2.533 ? ? ? C36 IRQ 36 
IRQ C37 C37 C  0 1 N N N 1.453  2.050  -1.612 ? ? ? C37 IRQ 37 
IRQ F01 F1  F  0 1 N N N -2.573 8.612  6.158  ? ? ? F01 IRQ 38 
IRQ F02 F2  F  0 1 N N N 1.952  9.191  4.896  ? ? ? F02 IRQ 39 
IRQ F03 F3  F  0 1 N N N 1.887  2.172  3.978  ? ? ? F03 IRQ 40 
IRQ F04 F4  F  0 1 N N N -2.770 2.186  4.639  ? ? ? F04 IRQ 41 
IRQ N01 N1  N  0 1 N N N 0.323  1.392  -2.354 ? ? ? N01 IRQ 42 
IRQ N02 N2  N  0 1 Y N N -1.154 5.224  -0.258 ? ? ? N02 IRQ 43 
IRQ N03 N3  N  0 1 Y N N -1.338 7.793  0.312  ? ? ? N03 IRQ 44 
IRQ N04 N4  N  0 1 Y N N -2.871 5.722  2.195  ? ? ? N04 IRQ 45 
IRQ N05 N5  N  0 1 Y N N 1.018  6.717  1.512  ? ? ? N05 IRQ 46 
IRQ O01 O1  O  0 1 N N N -0.292 1.207  -4.931 ? ? ? O01 IRQ 47 
IRQ O02 O2  O  0 1 N N N 1.481  2.447  -0.240 ? ? ? O02 IRQ 48 
IRQ IR1 IR1 IR 3 0 N N N -0.945 6.171  1.635  ? ? ? IR1 IRQ 49 
IRQ H1  H1  H  0 1 N N N -0.876 3.237  0.354  ? ? ? H1  IRQ 50 
IRQ H2  H2  H  0 1 N N N -1.567 3.791  -3.807 ? ? ? H2  IRQ 51 
IRQ H3  H3  H  0 1 N N N -1.755 6.227  -3.412 ? ? ? H3  IRQ 52 
IRQ H4  H4  H  0 1 N N N -1.889 8.209  -2.957 ? ? ? H4  IRQ 53 
IRQ H5  H5  H  0 1 N N N -2.011 10.559 -2.228 ? ? ? H5  IRQ 54 
IRQ H6  H6  H  0 1 N N N -1.684 11.119 0.162  ? ? ? H6  IRQ 55 
IRQ H7  H7  H  0 1 N N N -1.245 9.316  1.748  ? ? ? H7  IRQ 56 
IRQ H8  H8  H  0 1 N N N -3.813 7.336  1.252  ? ? ? H8  IRQ 57 
IRQ H9  H9  H  0 1 N N N -6.069 6.741  1.971  ? ? ? H9  IRQ 58 
IRQ H10 H10 H  0 1 N N N -6.398 4.738  3.391  ? ? ? H10 IRQ 59 
IRQ H11 H11 H  0 1 N N N -4.437 3.404  4.044  ? ? ? H11 IRQ 60 
IRQ H12 H12 H  0 1 N N N -0.368 1.287  4.921  ? ? ? H12 IRQ 61 
IRQ H13 H13 H  0 1 N N N 1.509  4.304  2.559  ? ? ? H13 IRQ 62 
IRQ H14 H14 H  0 1 N N N 1.461  5.686  -0.273 ? ? ? H14 IRQ 63 
IRQ H15 H15 H  0 1 N N N 3.792  6.380  -0.332 ? ? ? H15 IRQ 64 
IRQ H16 H16 H  0 1 N N N 4.687  7.811  1.464  ? ? ? H16 IRQ 65 
IRQ H17 H17 H  0 1 N N N 3.204  8.559  3.290  ? ? ? H17 IRQ 66 
IRQ H18 H18 H  0 1 N N N -0.133 9.539  6.408  ? ? ? H18 IRQ 67 
IRQ H19 H19 H  0 1 N N N -2.781 7.186  4.044  ? ? ? H19 IRQ 68 
IRQ H20 H20 H  0 1 N N N -1.760 1.556  -2.787 ? ? ? H20 IRQ 69 
IRQ H21 H21 H  0 1 N N N -1.365 1.321  -1.050 ? ? ? H21 IRQ 70 
IRQ H22 H22 H  0 1 N N N 2.507  0.278  -4.024 ? ? ? H22 IRQ 71 
IRQ H23 H23 H  0 1 N N N 2.509  1.944  -4.698 ? ? ? H23 IRQ 72 
IRQ H24 H24 H  0 1 N N N 3.361  1.130  -2.082 ? ? ? H24 IRQ 73 
IRQ H25 H25 H  0 1 N N N 3.176  2.810  -2.689 ? ? ? H25 IRQ 74 
# 
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 
IRQ O01 C34 DOUB N N 1  
IRQ C35 C34 SING N N 2  
IRQ C35 C36 SING N N 3  
IRQ C34 N01 SING N N 4  
IRQ C03 C04 DOUB Y N 5  
IRQ C03 C02 SING Y N 6  
IRQ C04 C05 SING Y N 7  
IRQ C36 C37 SING N N 8  
IRQ N01 C33 SING N N 9  
IRQ N01 C37 SING N N 10 
IRQ C33 C02 SING N N 11 
IRQ C07 C08 DOUB Y N 12 
IRQ C07 C06 SING Y N 13 
IRQ C02 C01 DOUB Y N 14 
IRQ C37 O02 DOUB N N 15 
IRQ C08 C09 SING Y N 16 
IRQ C05 C06 SING N N 17 
IRQ C05 N02 DOUB Y N 18 
IRQ C06 N03 DOUB Y N 19 
IRQ C01 N02 SING Y N 20 
IRQ N02 IR1 SING N N 21 
IRQ C09 C10 DOUB Y N 22 
IRQ N03 C10 SING Y N 23 
IRQ N03 IR1 SING N N 24 
IRQ C23 C22 DOUB Y N 25 
IRQ C23 C24 SING Y N 26 
IRQ C22 N05 SING Y N 27 
IRQ C24 C25 DOUB Y N 28 
IRQ N05 IR1 SING N N 29 
IRQ N05 C26 DOUB Y N 30 
IRQ IR1 N04 SING N N 31 
IRQ IR1 C21 SING N N 32 
IRQ IR1 C32 SING N N 33 
IRQ C11 N04 DOUB Y N 34 
IRQ C11 C12 SING Y N 35 
IRQ N04 C15 SING Y N 36 
IRQ C12 C13 DOUB Y N 37 
IRQ C25 C26 SING Y N 38 
IRQ C26 C27 SING N N 39 
IRQ C21 C20 DOUB Y N 40 
IRQ C21 C16 SING Y N 41 
IRQ C20 C19 SING Y N 42 
IRQ C15 C16 SING N N 43 
IRQ C15 C14 DOUB Y N 44 
IRQ C13 C14 SING Y N 45 
IRQ C32 C27 DOUB Y N 46 
IRQ C32 C31 SING Y N 47 
IRQ C16 C17 DOUB Y N 48 
IRQ C27 C28 SING Y N 49 
IRQ C19 F03 SING N N 50 
IRQ C19 C18 DOUB Y N 51 
IRQ C17 C18 SING Y N 52 
IRQ C17 F04 SING N N 53 
IRQ C31 C30 DOUB Y N 54 
IRQ C28 F02 SING N N 55 
IRQ C28 C29 DOUB Y N 56 
IRQ C30 C29 SING Y N 57 
IRQ C30 F01 SING N N 58 
IRQ C01 H1  SING N N 59 
IRQ C03 H2  SING N N 60 
IRQ C04 H3  SING N N 61 
IRQ C07 H4  SING N N 62 
IRQ C08 H5  SING N N 63 
IRQ C09 H6  SING N N 64 
IRQ C10 H7  SING N N 65 
IRQ C11 H8  SING N N 66 
IRQ C12 H9  SING N N 67 
IRQ C13 H10 SING N N 68 
IRQ C14 H11 SING N N 69 
IRQ C18 H12 SING N N 70 
IRQ C20 H13 SING N N 71 
IRQ C22 H14 SING N N 72 
IRQ C23 H15 SING N N 73 
IRQ C24 H16 SING N N 74 
IRQ C25 H17 SING N N 75 
IRQ C29 H18 SING N N 76 
IRQ C31 H19 SING N N 77 
IRQ C33 H20 SING N N 78 
IRQ C33 H21 SING N N 79 
IRQ C35 H22 SING N N 80 
IRQ C35 H23 SING N N 81 
IRQ C36 H24 SING N N 82 
IRQ C36 H25 SING N N 83 
# 
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 
IRQ InChI            InChI                1.06  "InChI=1S/C15H13N3O2.2C11H6F2N.Ir/c19-14-6-7-15(20)18(14)10-11-4-5-13(17-9-11)12-3-1-2-8-16-12;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h1-5,8-9H,6-7,10H2;2*1-4,6-7H;/q;;;+3" 
IRQ InChIKey         InChI                1.06  QUFXSILAYVLQGU-UHFFFAOYSA-N                                                                                                                                                    
IRQ SMILES_CANONICAL CACTVS               3.385 "Fc1cc(F)c(c([Ir+3]c2cc(F)cc(F)c2c3ccccn3)c1)c4ccccn4.O=C5CCC(=O)N5Cc6ccc(nc6)c7ccccn7"                                                                                        
IRQ SMILES           CACTVS               3.385 "Fc1cc(F)c(c([Ir+3]c2cc(F)cc(F)c2c3ccccn3)c1)c4ccccn4.O=C5CCC(=O)N5Cc6ccc(nc6)c7ccccn7"                                                                                        
IRQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(cc2c(c1F)C3=[N]([Ir+3]245(c6cc(cc(c6C7=CC=CC=[N]47)F)F)[N]8=C(C=CC=C8)C9=[N]5C=C(C=C9)CN1C(=O)CCC1=O)C=CC=C3)F"                                                           
IRQ SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(cc2c(c1F)C3=[N]([Ir+3]245(c6cc(cc(c6C7=CC=CC=[N]47)F)F)[N]8=C(C=CC=C8)C9=[N]5C=C(C=C9)CN1C(=O)CCC1=O)C=CC=C3)F"                                                           
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
IRQ "Create component" 2022-08-27 PDBJ 
IRQ "Initial release"  2023-03-15 RCSB 
# 
