data_A1IG0
# 
_chem_comp.id                                    A1IG0 
_chem_comp.name                                  "N-(3-(3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)-6-(1-(methylsulfonyl)piperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl)propyl)-2-oxo-2,3-dihydrobenzo[d]oxazole-6-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H33 F N8 O5 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "N-[3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methyl-amino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propyl]-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                        704.794 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IG0 
_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        9FXW 
_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 
A1IG0 C1  C1  C 0 1 N N N N N N 5.412  -6.204  4.124  -0.082 -0.281 -0.598 C1  A1IG0 1  
A1IG0 N1  N1  N 0 1 N N N N N N 5.162  -5.809  2.730  -0.672 -0.588 0.707  N1  A1IG0 2  
A1IG0 C2  C2  C 0 1 Y N N N N N 4.008  -5.186  2.387  -1.142 -1.864 0.973  C2  A1IG0 3  
A1IG0 N2  N2  N 0 1 Y N N N N N 3.092  -4.902  3.267  -1.027 -2.885 0.179  N2  A1IG0 4  
A1IG0 C3  C3  C 0 1 Y N N N N N 2.024  -4.257  2.657  -1.542 -4.037 0.604  C3  A1IG0 5  
A1IG0 C4  C4  C 0 1 Y N N N N N 0.872  -3.847  3.474  -1.480 -5.280 -0.203 C4  A1IG0 6  
A1IG0 C5  C5  C 0 1 Y N N N N N 0.870  -4.008  4.858  -0.867 -5.270 -1.455 C5  A1IG0 7  
A1IG0 C6  C6  C 0 1 Y N N N N N -0.233 -3.641  5.616  -0.811 -6.428 -2.203 C6  A1IG0 8  
A1IG0 C7  C7  C 0 1 Y N N N N N -1.327 -3.129  4.966  -1.364 -7.600 -1.711 C7  A1IG0 9  
A1IG0 F1  F1  F 0 1 N N N N N N -2.419 -2.766  5.692  -1.307 -8.732 -2.447 F1  A1IG0 10 
A1IG0 C8  C8  C 0 1 Y N N N N N -1.375 -2.963  3.609  -1.974 -7.615 -0.467 C8  A1IG0 11 
A1IG0 C9  C9  C 0 1 Y N N N N N -0.266 -3.327  2.863  -2.029 -6.462 0.290  C9  A1IG0 12 
A1IG0 C10 C10 C 0 1 Y N N N N N 2.156  -4.090  1.316  -2.122 -3.996 1.816  C10 A1IG0 13 
A1IG0 S1  S1  S 0 1 Y N N N N N 3.632  -4.757  0.751  -1.980 -2.355 2.441  S1  A1IG0 14 
A1IG0 C11 C11 C 0 1 Y N N N N N 6.098  -6.156  1.746  -0.761 0.408  1.687  C11 A1IG0 15 
A1IG0 C12 C12 C 0 1 Y N N N N N 6.881  -5.368  0.922  0.197  0.734  2.596  C12 A1IG0 16 
A1IG0 C13 C13 C 0 1 N N N N N N 7.084  -3.888  0.854  1.548  0.080  2.724  C13 A1IG0 17 
A1IG0 C14 C14 C 0 1 N N N N N N 8.529  -3.460  1.145  2.539  0.766  1.782  C14 A1IG0 18 
A1IG0 C15 C15 C 0 1 N N N N N N 9.124  -2.523  0.116  3.911  0.101  1.912  C15 A1IG0 19 
A1IG0 N3  N3  N 0 1 N N N N N N 9.960  -1.498  0.725  4.859  0.759  1.009  N3  A1IG0 20 
A1IG0 C16 C16 C 0 1 N N N N N N 11.255 -1.692  0.992  6.138  0.338  0.954  C16 A1IG0 21 
A1IG0 O1  O1  O 0 1 N N N N N N 11.886 -2.631  0.506  6.505  -0.587 1.652  O1  A1IG0 22 
A1IG0 C17 C17 C 0 1 Y N N N N N 11.910 -0.741  1.954  7.094  1.000  0.044  C17 A1IG0 23 
A1IG0 C18 C18 C 0 1 Y N N N N N 11.418 0.558   2.135  6.672  2.064  -0.760 C18 A1IG0 24 
A1IG0 C19 C19 C 0 1 Y N N N N N 11.992 1.435   3.029  7.563  2.682  -1.608 C19 A1IG0 25 
A1IG0 C20 C20 C 0 1 Y N N N N N 13.073 0.990   3.762  8.882  2.250  -1.667 C20 A1IG0 26 
A1IG0 N4  N4  N 0 1 N N N N N N 13.878 1.577   4.732  9.986  2.662  -2.405 N4  A1IG0 27 
A1IG0 C21 C21 C 0 1 N N N N N N 14.822 0.706   5.132  11.024 1.878  -2.057 C21 A1IG0 28 
A1IG0 O2  O2  O 0 1 N N N N N N 15.698 0.842   5.957  12.150 1.962  -2.510 O2  A1IG0 29 
A1IG0 O3  O3  O 0 1 N N N N N N 14.632 -0.470  4.443  10.625 0.989  -1.133 O3  A1IG0 30 
A1IG0 C22 C22 C 0 1 Y N N N N N 13.552 -0.289  3.593  9.310  1.187  -0.867 C22 A1IG0 31 
A1IG0 C23 C23 C 0 1 Y N N N N N 12.993 -1.159  2.710  8.421  0.568  -0.009 C23 A1IG0 32 
A1IG0 N5  N5  N 0 1 Y N N N N N 7.629  -6.191  0.094  -0.261 1.732  3.356  N5  A1IG0 33 
A1IG0 C24 C24 C 0 1 Y N N N N N 7.247  -7.460  0.395  -1.483 2.055  2.961  C24 A1IG0 34 
A1IG0 C25 C25 C 0 1 Y N N N N N 7.640  -8.703  -0.132 -2.408 3.017  3.405  C25 A1IG0 35 
A1IG0 C26 C26 C 0 1 Y N N N N N 7.058  -9.837  0.397  -3.616 3.113  2.782  C26 A1IG0 36 
A1IG0 C27 C27 C 0 1 Y N N N N N 6.097  -9.746  1.410  -3.927 2.260  1.714  C27 A1IG0 37 
A1IG0 C28 C28 C 0 1 N N N N N N 5.484  -10.987 1.986  -5.268 2.379  1.037  C28 A1IG0 38 
A1IG0 C29 C29 C 0 1 N N N N N N 4.868  -11.886 0.917  -5.417 1.263  0.001  C29 A1IG0 39 
A1IG0 C30 C30 C 0 1 N N N N N N 4.285  -13.133 1.545  -6.794 1.366  -0.662 C30 A1IG0 40 
A1IG0 N6  N6  N 0 1 N N N N N N 3.281  -12.753 2.540  -6.956 2.721  -1.207 N6  A1IG0 41 
A1IG0 S2  S2  S 0 1 N N N N N N 2.239  -13.929 2.982  -7.369 2.947  -2.795 S2  A1IG0 42 
A1IG0 C31 C31 C 0 1 N N N N N N 3.190  -15.113 3.851  -9.182 2.982  -2.791 C31 A1IG0 43 
A1IG0 O4  O4  O 0 1 N N N N N N 1.754  -14.536 1.783  -6.846 4.230  -3.113 O4  A1IG0 44 
A1IG0 O5  O5  O 0 1 N N N N N N 1.298  -13.342 3.881  -6.894 1.780  -3.450 O5  A1IG0 45 
A1IG0 C32 C32 C 0 1 N N N N N N 3.853  -11.957 3.628  -6.746 3.871  -0.317 C32 A1IG0 46 
A1IG0 C33 C33 C 0 1 N N N N N N 4.446  -10.681 3.070  -5.369 3.739  0.342  C33 A1IG0 47 
A1IG0 N7  N7  N 0 1 Y N N N N N 5.695  -8.579  1.921  -3.073 1.365  1.297  N7  A1IG0 48 
A1IG0 N8  N8  N 0 1 Y N N N N N 6.316  -7.472  1.372  -1.821 1.237  1.905  N8  A1IG0 49 
A1IG0 H3  H1  H 0 1 N N N N N N 6.395  -6.692  4.197  -0.874 -0.034 -1.305 H3  A1IG0 50 
A1IG0 H1  H2  H 0 1 N N N N N N 5.397  -5.311  4.766  0.595  0.567  -0.500 H1  A1IG0 51 
A1IG0 H2  H3  H 0 1 N N N N N N 4.630  -6.905  4.452  0.471  -1.148 -0.960 H2  A1IG0 52 
A1IG0 H4  H4  H 0 1 N N N N N N 1.738  -4.424  5.347  -0.437 -4.357 -1.839 H4  A1IG0 53 
A1IG0 H5  H5  H 0 1 N N N N N N -0.230 -3.756  6.690  -0.337 -6.422 -3.173 H5  A1IG0 54 
A1IG0 H6  H6  H 0 1 N N N N N N -2.255 -2.558  3.131  -2.403 -8.530 -0.088 H6  A1IG0 55 
A1IG0 H7  H7  H 0 1 N N N N N N -0.284 -3.205  1.790  -2.500 -6.476 1.262  H7  A1IG0 56 
A1IG0 H8  H8  H 0 1 N N N N N N 1.427  -3.601  0.687  -2.590 -4.827 2.322  H8  A1IG0 57 
A1IG0 H9  H9  H 0 1 N N N N N N 6.815  -3.545  -0.156 1.901  0.172  3.752  H9  A1IG0 58 
A1IG0 H10 H10 H 0 1 N N N N N N 6.423  -3.411  1.592  1.467  -0.975 2.461  H10 A1IG0 59 
A1IG0 H11 H11 H 0 1 N N N N N N 8.548  -2.955  2.122  2.186  0.674  0.755  H11 A1IG0 60 
A1IG0 H12 H12 H 0 1 N N N N N N 9.153  -4.365  1.188  2.620  1.821  2.045  H12 A1IG0 61 
A1IG0 H13 H13 H 0 1 N N N N N N 9.736  -3.109  -0.585 4.263  0.193  2.939  H13 A1IG0 62 
A1IG0 H14 H14 H 0 1 N N N N N N 8.306  -2.033  -0.432 3.830  -0.953 1.649  H14 A1IG0 63 
A1IG0 H15 H15 H 0 1 N N N N N N 9.549  -0.615  0.952  4.567  1.497  0.452  H15 A1IG0 64 
A1IG0 H16 H16 H 0 1 N N N N N N 10.565 0.881   1.557  5.647  2.401  -0.715 H16 A1IG0 65 
A1IG0 H17 H17 H 0 1 N N N N N N 11.609 2.437   3.152  7.236  3.504  -2.228 H17 A1IG0 66 
A1IG0 H18 H18 H 0 1 N N N N N N 13.771 2.508   5.080  10.004 3.383  -3.053 H18 A1IG0 67 
A1IG0 H19 H19 H 0 1 N N N N N N 13.387 -2.159  2.600  8.750  -0.250 0.614  H19 A1IG0 68 
A1IG0 H20 H20 H 0 1 N N N N N N 8.372  -8.768  -0.923 -2.165 3.672  4.229  H20 A1IG0 69 
A1IG0 H21 H21 H 0 1 N N N N N N 7.348  -10.808 0.024  -4.335 3.847  3.112  H21 A1IG0 70 
A1IG0 H22 H22 H 0 1 N N N N N N 6.291  -11.561 2.465  -6.060 2.292  1.781  H22 A1IG0 71 
A1IG0 H24 H23 H 0 1 N N N N N N 4.070  -11.336 0.397  -4.640 1.364  -0.757 H24 A1IG0 72 
A1IG0 H23 H24 H 0 1 N N N N N N 5.646  -12.174 0.194  -5.321 0.295  0.493  H23 A1IG0 73 
A1IG0 H25 H25 H 0 1 N N N N N N 3.814  -13.750 0.766  -6.868 0.637  -1.468 H25 A1IG0 74 
A1IG0 H26 H26 H 0 1 N N N N N N 5.086  -13.707 2.033  -7.571 1.175  0.079  H26 A1IG0 75 
A1IG0 H28 H27 H 0 1 N N N N N N 2.540  -15.938 4.178  -9.529 3.800  -2.160 H28 A1IG0 76 
A1IG0 H29 H28 H 0 1 N N N N N N 3.977  -15.506 3.191  -9.545 3.129  -3.808 H29 A1IG0 77 
A1IG0 H27 H29 H 0 1 N N N N N N 3.651  -14.639 4.730  -9.563 2.037  -2.402 H27 A1IG0 78 
A1IG0 H30 H30 H 0 1 N N N N N N 3.064  -11.707 4.352  -6.788 4.793  -0.896 H30 A1IG0 79 
A1IG0 H31 H31 H 0 1 N N N N N N 4.641  -12.537 4.130  -7.519 3.884  0.452  H31 A1IG0 80 
A1IG0 H33 H32 H 0 1 N N N N N N 3.641  -10.070 2.635  -5.240 4.534  1.076  H33 A1IG0 81 
A1IG0 H32 H33 H 0 1 N N N N N N 4.930  -10.123 3.885  -4.593 3.817  -0.420 H32 A1IG0 82 
# 
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 
A1IG0 C1  N1  SING N N 1  
A1IG0 N1  C2  SING N N 2  
A1IG0 C2  N2  DOUB Y N 3  
A1IG0 N2  C3  SING Y N 4  
A1IG0 C3  C4  SING N N 5  
A1IG0 C4  C5  DOUB Y N 6  
A1IG0 C5  C6  SING Y N 7  
A1IG0 C6  C7  DOUB Y N 8  
A1IG0 C7  F1  SING N N 9  
A1IG0 C7  C8  SING Y N 10 
A1IG0 C8  C9  DOUB Y N 11 
A1IG0 C3  C10 DOUB Y N 12 
A1IG0 C10 S1  SING Y N 13 
A1IG0 N1  C11 SING N N 14 
A1IG0 C11 C12 DOUB Y N 15 
A1IG0 C12 C13 SING N N 16 
A1IG0 C13 C14 SING N N 17 
A1IG0 C14 C15 SING N N 18 
A1IG0 C15 N3  SING N N 19 
A1IG0 N3  C16 SING N N 20 
A1IG0 C16 O1  DOUB N N 21 
A1IG0 C16 C17 SING N N 22 
A1IG0 C17 C18 SING Y N 23 
A1IG0 C18 C19 DOUB Y N 24 
A1IG0 C19 C20 SING Y N 25 
A1IG0 C20 N4  SING N N 26 
A1IG0 N4  C21 SING N N 27 
A1IG0 C21 O2  DOUB N N 28 
A1IG0 C21 O3  SING N N 29 
A1IG0 O3  C22 SING N N 30 
A1IG0 C22 C23 SING Y N 31 
A1IG0 C12 N5  SING Y N 32 
A1IG0 N5  C24 DOUB Y N 33 
A1IG0 C24 C25 SING Y N 34 
A1IG0 C25 C26 DOUB Y N 35 
A1IG0 C26 C27 SING Y N 36 
A1IG0 C27 C28 SING N N 37 
A1IG0 C28 C29 SING N N 38 
A1IG0 C29 C30 SING N N 39 
A1IG0 C30 N6  SING N N 40 
A1IG0 N6  S2  SING N N 41 
A1IG0 S2  C31 SING N N 42 
A1IG0 S2  O4  DOUB N N 43 
A1IG0 S2  O5  DOUB N N 44 
A1IG0 N6  C32 SING N N 45 
A1IG0 C32 C33 SING N N 46 
A1IG0 C27 N7  DOUB Y N 47 
A1IG0 N7  N8  SING Y N 48 
A1IG0 C2  S1  SING Y N 49 
A1IG0 C11 N8  SING Y N 50 
A1IG0 C4  C9  SING Y N 51 
A1IG0 C17 C23 DOUB Y N 52 
A1IG0 C24 N8  SING Y N 53 
A1IG0 C20 C22 DOUB Y N 54 
A1IG0 C28 C33 SING N N 55 
A1IG0 C1  H3  SING N N 56 
A1IG0 C1  H1  SING N N 57 
A1IG0 C1  H2  SING N N 58 
A1IG0 C5  H4  SING N N 59 
A1IG0 C6  H5  SING N N 60 
A1IG0 C8  H6  SING N N 61 
A1IG0 C9  H7  SING N N 62 
A1IG0 C10 H8  SING N N 63 
A1IG0 C13 H9  SING N N 64 
A1IG0 C13 H10 SING N N 65 
A1IG0 C14 H11 SING N N 66 
A1IG0 C14 H12 SING N N 67 
A1IG0 C15 H13 SING N N 68 
A1IG0 C15 H14 SING N N 69 
A1IG0 N3  H15 SING N N 70 
A1IG0 C18 H16 SING N N 71 
A1IG0 C19 H17 SING N N 72 
A1IG0 N4  H18 SING N N 73 
A1IG0 C23 H19 SING N N 74 
A1IG0 C25 H20 SING N N 75 
A1IG0 C26 H21 SING N N 76 
A1IG0 C28 H22 SING N N 77 
A1IG0 C29 H24 SING N N 78 
A1IG0 C29 H23 SING N N 79 
A1IG0 C30 H25 SING N N 80 
A1IG0 C30 H26 SING N N 81 
A1IG0 C31 H28 SING N N 82 
A1IG0 C31 H29 SING N N 83 
A1IG0 C31 H27 SING N N 84 
A1IG0 C32 H30 SING N N 85 
A1IG0 C32 H31 SING N N 86 
A1IG0 C33 H33 SING N N 87 
A1IG0 C33 H32 SING N N 88 
# 
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 
A1IG0 InChI            InChI                1.06  "InChI=1S/C33H33FN8O5S2/c1-40(32-37-27(19-48-32)20-5-8-23(34)9-6-20)31-26(4-3-15-35-30(43)22-7-10-25-28(18-22)47-33(44)38-25)36-29-12-11-24(39-42(29)31)21-13-16-41(17-14-21)49(2,45)46/h5-12,18-19,21H,3-4,13-17H2,1-2H3,(H,35,43)(H,38,44)" 
A1IG0 InChIKey         InChI                1.06  WEWIOVRRMFIOFU-UHFFFAOYSA-N                                                                                                                                                                                                                   
A1IG0 SMILES_CANONICAL CACTVS               3.385 "CN(c1scc(n1)c2ccc(F)cc2)c3n4nc(ccc4nc3CCCNC(=O)c5ccc6NC(=O)Oc6c5)C7CCN(CC7)[S](C)(=O)=O"                                                                                                                                                     
A1IG0 SMILES           CACTVS               3.385 "CN(c1scc(n1)c2ccc(F)cc2)c3n4nc(ccc4nc3CCCNC(=O)c5ccc6NC(=O)Oc6c5)C7CCN(CC7)[S](C)(=O)=O"                                                                                                                                                     
A1IG0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(c1c(nc2n1nc(cc2)C3CCN(CC3)S(=O)(=O)C)CCCNC(=O)c4ccc5c(c4)OC(=O)N5)c6nc(cs6)c7ccc(cc7)F"                                                                                                                                                   
A1IG0 SMILES           "OpenEye OEToolkits" 2.0.7 "CN(c1c(nc2n1nc(cc2)C3CCN(CC3)S(=O)(=O)C)CCCNC(=O)c4ccc5c(c4)OC(=O)N5)c6nc(cs6)c7ccc(cc7)F"                                                                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1IG0 
_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}-[3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methyl-amino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propyl]-2-oxidanylidene-3~{H}-1,3-benzoxazole-6-carboxamide" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IG0 
_pdbx_chem_comp_synonyms.name         "N-[3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methyl-amino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propyl]-2-oxidanylidene-3H-1,3-benzoxazole-6-carboxamide" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_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 
A1IG0 "Create component" 2024-07-02 PDBE 
A1IG0 "Modify name"      2024-08-25 PDBE 
A1IG0 "Initial release"  2025-04-23 RCSB 
# 
