data_A1IGZ
# 
_chem_comp.id                                    A1IGZ 
_chem_comp.name                                  "N-(2-(3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)-6-(1-(methylsulfonyl)piperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl)ethyl)-2-oxo-2,3-dihydrobenzo[d]oxazole-6-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H31 F N8 O5 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "N-[2-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methyl-amino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]ethyl]-2-oxidanylidene-3H-1,3-benzoxazole-6-carboxamide" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-02 
_chem_comp.pdbx_modified_date                    2025-04-18 
_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                        690.768 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IGZ 
_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        9FXU 
_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 
A1IGZ C8  C1  C 0 1 Y N N N N N 11.065 10.370 -8.989 1.102   6.965  0.899  C8  A1IGZ 1  
A1IGZ N7  N1  N 0 1 Y N N N N N 18.023 10.270 -2.845 2.723   -2.121 -0.112 N7  A1IGZ 2  
A1IGZ C5  C2  C 0 1 Y N N N N N 12.402 8.992  -6.994 0.324   4.987  -0.885 C5  A1IGZ 3  
A1IGZ C6  C3  C 0 1 Y N N N N N 11.449 8.338  -7.767 0.257   6.315  -1.255 C6  A1IGZ 4  
A1IGZ N1  N2  N 0 1 N N N N N N 15.217 11.052 -3.264 0.281   -0.136 -0.264 N1  A1IGZ 5  
A1IGZ C2  C4  C 0 1 Y N N N N N 14.790 11.335 -4.504 0.601   1.018  0.432  C2  A1IGZ 6  
A1IGZ N2  N3  N 0 1 Y N N N N N 13.994 10.533 -5.146 0.495   2.226  -0.029 N2  A1IGZ 7  
A1IGZ N3  N4  N 0 1 N N N N N N 13.947 15.359 -0.055 -4.327  -1.465 0.438  N3  A1IGZ 8  
A1IGZ C4  C5  C 0 1 Y N N N N N 12.736 10.323 -7.242 0.777   4.642  0.387  C4  A1IGZ 9  
A1IGZ C1  C6  C 0 1 N N N N N N 14.754 9.829  -2.598 -0.131  -0.054 -1.668 C1  A1IGZ 10 
A1IGZ C3  C7  C 0 1 Y N N N N N 13.693 11.050 -6.398 0.851   3.216  0.788  C3  A1IGZ 11 
A1IGZ C7  C8  C 0 1 Y N N N N N 10.806 9.051  -8.743 0.645   7.304  -0.365 C7  A1IGZ 12 
A1IGZ F1  F1  F 0 1 N N N N N N 9.878  8.425  -9.515 0.578   8.603  -0.730 F1  A1IGZ 13 
A1IGZ C9  C9  C 0 1 Y N N N N N 12.019 11.011 -8.214 1.172   5.640  1.276  C9  A1IGZ 14 
A1IGZ C10 C10 C 0 1 Y N N N N N 14.343 12.204 -6.701 1.281   2.832  2.002  C10 A1IGZ 15 
A1IGZ S1  S1  S 0 1 Y N N N N N 15.231 12.779 -5.348 1.209   1.073  2.084  S1  A1IGZ 16 
A1IGZ C11 C11 C 0 1 Y N N N N N 16.157 11.870 -2.626 0.350   -1.380 0.373  C11 A1IGZ 17 
A1IGZ C12 C12 C 0 1 Y N N N N N 16.030 13.148 -2.115 -0.649  -1.989 1.067  C12 A1IGZ 18 
A1IGZ C13 C13 C 0 1 N N N N N N 14.852 14.064 -1.997 -2.033  -1.435 1.285  C13 A1IGZ 19 
A1IGZ C14 C14 C 0 1 N N N N N N 15.069 15.182 -0.973 -2.981  -2.003 0.227  C14 A1IGZ 20 
A1IGZ C15 C15 C 0 1 N N N N N N 14.104 15.887 1.160  -5.335  -1.829 -0.380 C15 A1IGZ 21 
A1IGZ O1  O1  O 0 1 N N N N N N 15.225 16.085 1.628  -5.127  -2.604 -1.293 O1  A1IGZ 22 
A1IGZ C16 C16 C 0 1 Y N N N N N 12.864 16.279 1.919  -6.691  -1.286 -0.167 C16 A1IGZ 23 
A1IGZ C17 C17 C 0 1 Y N N N N N 11.855 17.006 1.282  -6.931  -0.395 0.883  C17 A1IGZ 24 
A1IGZ C18 C18 C 0 1 Y N N N N N 10.703 17.380 1.942  -8.195  0.112  1.083  C18 A1IGZ 25 
A1IGZ C19 C19 C 0 1 Y N N N N N 10.553 16.994 3.262  -9.235  -0.263 0.241  C19 A1IGZ 26 
A1IGZ N4  N5  N 0 1 N N N N N N 9.548  17.177 4.208  -10.584 0.070  0.190  N4  A1IGZ 27 
A1IGZ C20 C20 C 0 1 N N N N N N 9.912  16.616 5.378  -11.128 -0.595 -0.848 C20 A1IGZ 28 
A1IGZ O2  O2  O 0 1 N N N N N N 9.310  16.551 6.427  -12.295 -0.536 -1.185 O2  A1IGZ 29 
A1IGZ O3  O3  O 0 1 N N N N N N 11.152 16.042 5.203  -10.184 -1.331 -1.454 O3  A1IGZ 30 
A1IGZ C21 C21 C 0 1 Y N N N N N 11.546 16.279 3.893  -9.003  -1.153 -0.811 C21 A1IGZ 31 
A1IGZ C22 C22 C 0 1 Y N N N N N 12.689 15.909 3.249  -7.733  -1.658 -1.018 C22 A1IGZ 32 
A1IGZ N5  N6  N 0 1 Y N N N N N 17.256 13.532 -1.594 -0.197  -3.160 1.523  N5  A1IGZ 33 
A1IGZ C23 C23 C 0 1 Y N N N N N 18.105 12.502 -1.828 1.061   -3.319 1.142  C23 A1IGZ 34 
A1IGZ C24 C24 C 0 1 Y N N N N N 19.475 12.336 -1.545 1.998   -4.350 1.344  C24 A1IGZ 35 
A1IGZ C25 C25 C 0 1 Y N N N N N 20.066 11.138 -1.920 3.246   -4.224 0.814  C25 A1IGZ 36 
A1IGZ C26 C26 C 0 1 Y N N N N N 19.325 10.139 -2.571 3.588   -3.081 0.079  C26 A1IGZ 37 
A1IGZ C27 C27 C 0 1 N N N N N N 19.978 8.843  -2.938 4.973   -2.958 -0.501 C27 A1IGZ 38 
A1IGZ C28 C28 C 0 1 N N N N N N 19.003 7.838  -3.540 5.056   -1.696 -1.363 C28 A1IGZ 39 
A1IGZ C29 C29 C 0 1 N N N N N N 19.687 6.511  -3.787 6.455   -1.593 -1.978 C29 A1IGZ 40 
A1IGZ N6  N7  N 0 1 N N N N N N 20.844 6.705  -4.662 7.451   -1.653 -0.900 N6  A1IGZ 41 
A1IGZ S2  S2  S 0 1 N N N N N N 21.436 5.374  -5.408 8.604   -0.473 -0.749 S2  A1IGZ 42 
A1IGZ C30 C30 C 0 1 N N N N N N 22.480 4.570  -4.259 7.844   0.766  0.336  C30 A1IGZ 43 
A1IGZ O4  O4  O 0 1 N N N N N N 22.221 5.834  -6.506 9.683   -1.120 -0.088 O4  A1IGZ 44 
A1IGZ O5  O5  O 0 1 N N N N N N 20.340 4.501  -5.698 8.753   0.041  -2.065 O5  A1IGZ 45 
A1IGZ C31 C31 C 0 1 N N N N N N 21.824 7.629  -4.089 7.405   -2.779 0.043  C31 A1IGZ 46 
A1IGZ C32 C32 C 0 1 N N N N N N 21.184 8.981  -3.855 5.995   -2.869 0.635  C32 A1IGZ 47 
A1IGZ N8  N8  N 0 1 Y N N N N N 17.473 11.479 -2.445 1.431   -2.210 0.414  N8  A1IGZ 48 
A1IGZ H6  H1  H 0 1 N N N N N N 10.539 10.901 -9.769 1.407   7.739  1.587  H6  A1IGZ 49 
A1IGZ H4  H2  H 0 1 N N N N N N 12.891 8.462  -6.190 0.021   4.217  -1.579 H4  A1IGZ 50 
A1IGZ H5  H3  H 0 1 N N N N N N 11.222 7.295  -7.602 -0.093  6.584  -2.240 H5  A1IGZ 51 
A1IGZ H13 H4  H 0 1 N N N N N N 13.033 15.076 -0.346 -4.494  -0.847 1.167  H13 A1IGZ 52 
A1IGZ H3  H5  H 0 1 N N N N N N 15.204 9.763  -1.596 0.747   -0.140 -2.309 H3  A1IGZ 53 
A1IGZ H1  H6  H 0 1 N N N N N N 13.658 9.854  -2.506 -0.825  -0.864 -1.891 H1  A1IGZ 54 
A1IGZ H2  H7  H 0 1 N N N N N N 15.052 8.953  -3.192 -0.620  0.904  -1.848 H2  A1IGZ 55 
A1IGZ H7  H8  H 0 1 N N N N N N 12.208 12.063 -8.368 1.532   5.376  2.260  H7  A1IGZ 56 
A1IGZ H8  H9  H 0 1 N N N N N N 14.306 12.694 -7.663 1.610   3.489  2.793  H8  A1IGZ 57 
A1IGZ H9  H10 H 0 1 N N N N N N 14.662 14.520 -2.980 -2.385  -1.717 2.277  H9  A1IGZ 58 
A1IGZ H10 H11 H 0 1 N N N N N N 13.976 13.473 -1.691 -2.007  -0.349 1.203  H10 A1IGZ 59 
A1IGZ H11 H12 H 0 1 N N N N N N 15.967 14.944 -0.383 -3.008  -3.090 0.309  H11 A1IGZ 60 
A1IGZ H12 H13 H 0 1 N N N N N N 15.226 16.126 -1.516 -2.629  -1.722 -0.765 H12 A1IGZ 61 
A1IGZ H14 H14 H 0 1 N N N N N N 11.980 17.282 0.246  -6.123  -0.104 1.539  H14 A1IGZ 62 
A1IGZ H15 H15 H 0 1 N N N N N N 9.940  17.958 1.442  -8.379  0.800  1.895  H15 A1IGZ 63 
A1IGZ H16 H16 H 0 1 N N N N N N 8.684  17.654 4.044  -11.049 0.671  0.792  H16 A1IGZ 64 
A1IGZ H17 H17 H 0 1 N N N N N N 13.447 15.337 3.763  -7.549  -2.343 -1.833 H17 A1IGZ 65 
A1IGZ H18 H18 H 0 1 N N N N N N 20.044 13.112 -1.055 1.731   -5.229 1.911  H18 A1IGZ 66 
A1IGZ H19 H19 H 0 1 N N N N N N 21.112 10.972 -1.708 3.975   -5.007 0.961  H19 A1IGZ 67 
A1IGZ H20 H20 H 0 1 N N N N N N 20.347 8.397  -2.002 5.189   -3.832 -1.115 H20 A1IGZ 68 
A1IGZ H22 H21 H 0 1 N N N N N N 18.164 7.688  -2.845 4.312   -1.749 -2.158 H22 A1IGZ 69 
A1IGZ H21 H22 H 0 1 N N N N N N 18.622 8.231  -4.494 4.865   -0.819 -0.744 H21 A1IGZ 70 
A1IGZ H23 H23 H 0 1 N N N N N N 20.021 6.088  -2.828 6.613   -2.422 -2.668 H23 A1IGZ 71 
A1IGZ H24 H24 H 0 1 N N N N N N 18.979 5.819  -4.266 6.551   -0.647 -2.511 H24 A1IGZ 72 
A1IGZ H27 H25 H 0 1 N N N N N N 22.903 3.665  -4.718 7.601   0.309  1.296  H27 A1IGZ 73 
A1IGZ H25 H26 H 0 1 N N N N N N 23.295 5.248  -3.967 8.541   1.589  0.492  H25 A1IGZ 74 
A1IGZ H26 H27 H 0 1 N N N N N N 21.898 4.291  -3.368 6.932   1.144  -0.126 H26 A1IGZ 75 
A1IGZ H28 H28 H 0 1 N N N N N N 22.188 7.227  -3.132 7.641   -3.705 -0.482 H28 A1IGZ 76 
A1IGZ H29 H29 H 0 1 N N N N N N 22.669 7.741  -4.784 8.128   -2.616 0.842  H29 A1IGZ 77 
A1IGZ H31 H30 H 0 1 N N N N N N 21.919 9.654  -3.389 5.795   -1.981 1.236  H31 A1IGZ 78 
A1IGZ H30 H31 H 0 1 N N N N N N 20.861 9.401  -4.819 5.920   -3.757 1.262  H30 A1IGZ 79 
# 
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 
A1IGZ C1  N1  SING N N 1  
A1IGZ N1  C2  SING N N 2  
A1IGZ C2  N2  DOUB Y N 3  
A1IGZ N2  C3  SING Y N 4  
A1IGZ C3  C4  SING N N 5  
A1IGZ C4  C5  DOUB Y N 6  
A1IGZ C5  C6  SING Y N 7  
A1IGZ C6  C7  DOUB Y N 8  
A1IGZ C7  F1  SING N N 9  
A1IGZ C7  C8  SING Y N 10 
A1IGZ C8  C9  DOUB Y N 11 
A1IGZ C3  C10 DOUB Y N 12 
A1IGZ C10 S1  SING Y N 13 
A1IGZ N1  C11 SING N N 14 
A1IGZ C11 C12 DOUB Y N 15 
A1IGZ C12 C13 SING N N 16 
A1IGZ C13 C14 SING N N 17 
A1IGZ C14 N3  SING N N 18 
A1IGZ N3  C15 SING N N 19 
A1IGZ C15 O1  DOUB N N 20 
A1IGZ C15 C16 SING N N 21 
A1IGZ C16 C17 SING Y N 22 
A1IGZ C17 C18 DOUB Y N 23 
A1IGZ C18 C19 SING Y N 24 
A1IGZ C19 N4  SING N N 25 
A1IGZ N4  C20 SING N N 26 
A1IGZ C20 O2  DOUB N N 27 
A1IGZ C20 O3  SING N N 28 
A1IGZ O3  C21 SING N N 29 
A1IGZ C21 C22 SING Y N 30 
A1IGZ C12 N5  SING Y N 31 
A1IGZ N5  C23 DOUB Y N 32 
A1IGZ C23 C24 SING Y N 33 
A1IGZ C24 C25 DOUB Y N 34 
A1IGZ C25 C26 SING Y N 35 
A1IGZ C26 C27 SING N N 36 
A1IGZ C27 C28 SING N N 37 
A1IGZ C28 C29 SING N N 38 
A1IGZ C29 N6  SING N N 39 
A1IGZ N6  S2  SING N N 40 
A1IGZ S2  C30 SING N N 41 
A1IGZ S2  O4  DOUB N N 42 
A1IGZ S2  O5  DOUB N N 43 
A1IGZ N6  C31 SING N N 44 
A1IGZ C31 C32 SING N N 45 
A1IGZ C26 N7  DOUB Y N 46 
A1IGZ N7  N8  SING Y N 47 
A1IGZ C2  S1  SING Y N 48 
A1IGZ C11 N8  SING Y N 49 
A1IGZ C4  C9  SING Y N 50 
A1IGZ C16 C22 DOUB Y N 51 
A1IGZ C23 N8  SING Y N 52 
A1IGZ C19 C21 DOUB Y N 53 
A1IGZ C27 C32 SING N N 54 
A1IGZ C8  H6  SING N N 55 
A1IGZ C5  H4  SING N N 56 
A1IGZ C6  H5  SING N N 57 
A1IGZ N3  H13 SING N N 58 
A1IGZ C1  H3  SING N N 59 
A1IGZ C1  H1  SING N N 60 
A1IGZ C1  H2  SING N N 61 
A1IGZ C9  H7  SING N N 62 
A1IGZ C10 H8  SING N N 63 
A1IGZ C13 H9  SING N N 64 
A1IGZ C13 H10 SING N N 65 
A1IGZ C14 H11 SING N N 66 
A1IGZ C14 H12 SING N N 67 
A1IGZ C17 H14 SING N N 68 
A1IGZ C18 H15 SING N N 69 
A1IGZ N4  H16 SING N N 70 
A1IGZ C22 H17 SING N N 71 
A1IGZ C24 H18 SING N N 72 
A1IGZ C25 H19 SING N N 73 
A1IGZ C27 H20 SING N N 74 
A1IGZ C28 H22 SING N N 75 
A1IGZ C28 H21 SING N N 76 
A1IGZ C29 H23 SING N N 77 
A1IGZ C29 H24 SING N N 78 
A1IGZ C30 H27 SING N N 79 
A1IGZ C30 H25 SING N N 80 
A1IGZ C30 H26 SING N N 81 
A1IGZ C31 H28 SING N N 82 
A1IGZ C31 H29 SING N N 83 
A1IGZ C32 H31 SING N N 84 
A1IGZ C32 H30 SING N N 85 
# 
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 
A1IGZ InChI            InChI                1.06  "InChI=1S/C32H31FN8O5S2/c1-39(31-36-26(18-47-31)19-3-6-22(33)7-4-19)30-25(11-14-34-29(42)21-5-8-24-27(17-21)46-32(43)37-24)35-28-10-9-23(38-41(28)30)20-12-15-40(16-13-20)48(2,44)45/h3-10,17-18,20H,11-16H2,1-2H3,(H,34,42)(H,37,43)" 
A1IGZ InChIKey         InChI                1.06  YJBSAZQFGYWOAC-UHFFFAOYSA-N                                                                                                                                                                                                            
A1IGZ SMILES_CANONICAL CACTVS               3.385 "CN(c1scc(n1)c2ccc(F)cc2)c3n4nc(ccc4nc3CCNC(=O)c5ccc6NC(=O)Oc6c5)C7CCN(CC7)[S](C)(=O)=O"                                                                                                                                               
A1IGZ SMILES           CACTVS               3.385 "CN(c1scc(n1)c2ccc(F)cc2)c3n4nc(ccc4nc3CCNC(=O)c5ccc6NC(=O)Oc6c5)C7CCN(CC7)[S](C)(=O)=O"                                                                                                                                               
A1IGZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(c1c(nc2n1nc(cc2)C3CCN(CC3)S(=O)(=O)C)CCNC(=O)c4ccc5c(c4)OC(=O)N5)c6nc(cs6)c7ccc(cc7)F"                                                                                                                                             
A1IGZ SMILES           "OpenEye OEToolkits" 2.0.7 "CN(c1c(nc2n1nc(cc2)C3CCN(CC3)S(=O)(=O)C)CCNC(=O)c4ccc5c(c4)OC(=O)N5)c6nc(cs6)c7ccc(cc7)F"                                                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1IGZ 
_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        "~{N}-[2-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methyl-amino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]ethyl]-2-oxidanylidene-3~{H}-1,3-benzoxazole-6-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IGZ "Create component" 2024-07-02 PDBE 
A1IGZ "Modify name"      2024-08-25 PDBE 
A1IGZ "Initial release"  2025-04-23 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IGZ 
_pdbx_chem_comp_synonyms.name         "N-[2-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methyl-amino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]ethyl]-2-oxidanylidene-3H-1,3-benzoxazole-6-carboxamide" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
