data_A1IG5
# 
_chem_comp.id                                    A1IG5 
_chem_comp.name                                  "3-(3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)-6-(1-(methylsulfonyl)piperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl)-N-(2-oxo-2,3-dihydrobenzo[d]oxazol-6-yl)propenamide" 
_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                         "3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methyl-amino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]-N-(2-oxidanylidene-3H-1,3-benzoxazol-6-yl)propanamide" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-03 
_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                     A1IG5 
_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        9FTN 
_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 
A1IG5 C1  C1  C 0 1 N N N N N N 14.625 9.612  -2.447 -0.093  -0.049 1.318  C1  A1IG5 1  
A1IG5 C2  C2  C 0 1 Y N N N N N 14.653 11.044 -4.457 -0.328  1.227  -0.782 C2  A1IG5 2  
A1IG5 C3  C3  C 0 1 Y N N N N N 13.548 10.766 -6.354 -0.175  3.450  -1.014 C3  A1IG5 3  
A1IG5 C4  C4  C 0 1 Y N N N N N 12.616 10.038 -7.229 0.061   4.823  -0.507 C4  A1IG5 4  
A1IG5 C5  C5  C 0 1 Y N N N N N 11.889 10.717 -8.203 0.371   5.029  0.836  C5  A1IG5 5  
A1IG5 N5  N1  N 0 1 Y N N N N N 17.308 13.293 -1.774 -0.004  -2.993 -2.004 N5  A1IG5 6  
A1IG5 C10 C6  C 0 1 Y N N N N N 14.204 11.913 -6.660 -0.477  3.199  -2.299 C10 A1IG5 7  
A1IG5 C11 C7  C 0 1 Y N N N N N 16.096 11.598 -2.639 -0.451  -1.181 -0.860 C11 A1IG5 8  
A1IG5 C6  C8  C 0 1 Y N N N N N 11.007 10.043 -9.033 0.591   6.309  1.303  C6  A1IG5 9  
A1IG5 C7  C9  C 0 1 Y N N N N N 10.881 8.690  -8.881 0.502   7.388  0.439  C7  A1IG5 10 
A1IG5 N8  N2  N 0 1 Y N N N N N 17.423 11.189 -2.524 -1.631  -1.785 -1.181 N8  A1IG5 11 
A1IG5 C9  C10 C 0 1 Y N N N N N 12.457 8.660  -7.118 -0.021  5.912  -1.373 C9  A1IG5 12 
A1IG5 N1  N3  N 0 1 N N N N N N 15.097 10.786 -3.195 -0.294  0.004  -0.132 N1  A1IG5 13 
A1IG5 N2  N4  N 0 1 Y N N N N N 13.819 10.262 -5.084 -0.102  2.377  -0.227 N2  A1IG5 14 
A1IG5 F1  F1  F 0 1 N N N N N N 10.021 8.022  -9.698 0.718   8.640  0.901  F1  A1IG5 15 
A1IG5 C8  C11 C 0 1 Y N N N N N 11.581 7.977  -7.947 0.195   7.188  -0.897 C8  A1IG5 16 
A1IG5 S1  S1  S 0 1 Y N N N N N 15.193 12.425 -5.352 -0.678  1.459  -2.492 S1  A1IG5 17 
A1IG5 C12 C12 C 0 1 Y N N N N N 16.047 12.908 -2.206 0.545   -1.948 -1.381 C12 A1IG5 18 
A1IG5 C13 C13 C 0 1 N N N N N N 14.920 13.876 -2.078 2.021   -1.664 -1.272 C13 A1IG5 19 
A1IG5 C14 C14 C 0 1 N N N N N N 15.415 15.306 -1.898 2.559   -2.254 0.034  C14 A1IG5 20 
A1IG5 C15 C15 C 0 1 N N N N N N 15.390 15.774 -0.463 4.035   -1.971 0.142  C15 A1IG5 21 
A1IG5 O1  O1  O 0 1 N N N N N N 16.256 16.506 0.001  4.601   -1.358 -0.737 O1  A1IG5 22 
A1IG5 N3  N5  N 0 1 N N N N N N 14.350 15.313 0.262  4.726   -2.399 1.218  N3  A1IG5 23 
A1IG5 C16 C16 C 0 1 Y N N N N N 13.472 16.068 1.078  6.074   -2.052 1.368  C16 A1IG5 24 
A1IG5 C17 C17 C 0 1 Y N N N N N 13.414 17.454 0.921  6.588   -1.797 2.634  C17 A1IG5 25 
A1IG5 C18 C18 C 0 1 Y N N N N N 12.559 18.209 1.684  7.917   -1.455 2.786  C18 A1IG5 26 
A1IG5 C19 C19 C 0 1 Y N N N N N 11.763 17.562 2.610  8.739   -1.365 1.674  C19 A1IG5 27 
A1IG5 N4  N6  N 0 1 N N N N N N 10.814 18.000 3.528  10.089  -1.050 1.505  N4  A1IG5 28 
A1IG5 C20 C20 C 0 1 N N N N N N 10.318 16.947 4.208  10.358  -1.118 0.186  C20 A1IG5 29 
A1IG5 O2  O2  O 0 1 N N N N N N 9.479  16.914 5.080  11.442  -0.904 -0.322 O2  A1IG5 30 
A1IG5 O3  O3  O 0 1 N N N N N N 10.933 15.809 3.745  9.244   -1.460 -0.481 O3  A1IG5 31 
A1IG5 C21 C21 C 0 1 Y N N N N N 11.826 16.195 2.760  8.228   -1.621 0.402  C21 A1IG5 32 
A1IG5 C22 C22 C 0 1 Y N N N N N 12.669 15.425 2.009  6.895   -1.970 0.253  C22 A1IG5 33 
A1IG5 C23 C23 C 0 1 Y N N N N N 18.114 12.224 -1.991 -1.322  -2.919 -1.899 C23 A1IG5 34 
A1IG5 C24 C24 C 0 1 Y N N N N N 19.489 12.033 -1.759 -2.366  -3.741 -2.361 C24 A1IG5 35 
A1IG5 C25 C25 C 0 1 Y N N N N N 20.031 10.808 -2.092 -3.654  -3.395 -2.088 C25 A1IG5 36 
A1IG5 C26 C26 C 0 1 Y N N N N N 19.236 9.796  -2.645 -3.931  -2.233 -1.355 C26 A1IG5 37 
A1IG5 C27 C27 C 0 1 N N N N N N 19.830 8.465  -2.995 -5.362  -1.864 -1.061 C27 A1IG5 38 
A1IG5 C28 C28 C 0 1 N N N N N N 21.197 8.569  -3.666 -5.405  -0.506 -0.357 C28 A1IG5 39 
A1IG5 C29 C29 C 0 1 N N N N N N 21.761 7.190  -3.941 -6.863  -0.118 -0.092 C29 A1IG5 40 
A1IG5 N6  N7  N 0 1 N N N N N N 20.827 6.418  -4.764 -7.512  -1.205 0.654  N6  A1IG5 41 
A1IG5 S2  S2  S 0 1 N N N N N N 21.435 5.060  -5.442 -8.297  -0.898 2.079  S2  A1IG5 42 
A1IG5 C30 C30 C 0 1 N N N N N N 22.154 4.123  -4.148 -10.003 -0.528 1.586  C30 A1IG5 43 
A1IG5 O4  O4  O 0 1 N N N N N N 22.469 5.467  -6.338 -8.238  -2.130 2.785  O4  A1IG5 44 
A1IG5 O5  O5  O 0 1 N N N N N N 20.327 4.326  -5.967 -7.661  0.268  2.586  O5  A1IG5 45 
A1IG5 C31 C31 C 0 1 N N N N N N 19.511 6.267  -4.138 -7.452  -2.569 0.111  C31 A1IG5 46 
A1IG5 C32 C32 C 0 1 N N N N N N 18.903 7.628  -3.871 -5.988  -2.928 -0.157 C32 A1IG5 47 
A1IG5 N7  N8  N 0 1 Y N N N N N 17.924 9.946  -2.873 -2.967  -1.465 -0.922 N7  A1IG5 48 
A1IG5 H3  H1  H 0 1 N N N N N N 15.104 9.591  -1.457 -1.051  0.074  1.823  H3  A1IG5 49 
A1IG5 H1  H2  H 0 1 N N N N N N 13.533 9.670  -2.325 0.340   -1.012 1.590  H1  A1IG5 50 
A1IG5 H2  H3  H 0 1 N N N N N N 14.884 8.697  -2.999 0.582   0.751  1.621  H2  A1IG5 51 
A1IG5 H4  H4  H 0 1 N N N N N N 12.014 11.784 -8.313 0.440   4.188  1.511  H4  A1IG5 52 
A1IG5 H8  H5  H 0 1 N N N N N N 14.116 12.435 -7.601 -0.580  3.938  -3.080 H8  A1IG5 53 
A1IG5 H5  H6  H 0 1 N N N N N N 10.434 10.573 -9.780 0.831   6.469  2.344  H5  A1IG5 54 
A1IG5 H7  H7  H 0 1 N N N N N N 13.023 8.116  -6.377 -0.257  5.757  -2.416 H7  A1IG5 55 
A1IG5 H6  H8  H 0 1 N N N N N N 11.454 6.908  -7.858 0.127   8.033  -1.567 H6  A1IG5 56 
A1IG5 H9  H9  H 0 1 N N N N N N 14.303 13.825 -2.987 2.541   -2.117 -2.116 H9  A1IG5 57 
A1IG5 H10 H10 H 0 1 N N N N N N 14.311 13.598 -1.205 2.186   -0.587 -1.279 H10 A1IG5 58 
A1IG5 H11 H11 H 0 1 N N N N N N 16.450 15.365 -2.266 2.039   -1.802 0.878  H11 A1IG5 59 
A1IG5 H12 H12 H 0 1 N N N N N N 14.775 15.974 -2.494 2.394   -3.332 0.040  H12 A1IG5 60 
A1IG5 H13 H13 H 0 1 N N N N N N 14.180 14.329 0.219  4.288   -2.948 1.888  H13 A1IG5 61 
A1IG5 H14 H14 H 0 1 N N N N N N 14.048 17.937 0.192  5.946   -1.867 3.500  H14 A1IG5 62 
A1IG5 H15 H15 H 0 1 N N N N N N 12.509 19.281 1.564  8.314   -1.257 3.770  H15 A1IG5 63 
A1IG5 H16 H16 H 0 1 N N N N N N 10.541 18.952 3.663  10.718  -0.824 2.207  H16 A1IG5 64 
A1IG5 H17 H17 H 0 1 N N N N N N 12.709 14.353 2.136  6.496   -2.172 -0.730 H17 A1IG5 65 
A1IG5 H18 H18 H 0 1 N N N N N N 20.099 12.817 -1.335 -2.148  -4.636 -2.926 H18 A1IG5 66 
A1IG5 H19 H19 H 0 1 N N N N N N 21.082 10.627 -1.924 -4.465  -4.017 -2.437 H19 A1IG5 67 
A1IG5 H20 H20 H 0 1 N N N N N N 19.973 7.912  -2.055 -5.921  -1.807 -1.995 H20 A1IG5 68 
A1IG5 H22 H21 H 0 1 N N N N N N 21.093 9.113  -4.616 -4.867  -0.569 0.588  H22 A1IG5 69 
A1IG5 H21 H22 H 0 1 N N N N N N 21.884 9.115  -3.004 -4.938  0.248  -0.992 H21 A1IG5 70 
A1IG5 H23 H23 H 0 1 N N N N N N 22.719 7.288  -4.473 -6.896  0.799  0.496  H23 A1IG5 71 
A1IG5 H24 H24 H 0 1 N N N N N N 21.923 6.667  -2.987 -7.379  0.034  -1.039 H24 A1IG5 72 
A1IG5 H26 H25 H 0 1 N N N N N N 22.578 3.195  -4.559 -10.425 -1.388 1.066  H26 A1IG5 73 
A1IG5 H27 H26 H 0 1 N N N N N N 22.951 4.710  -3.669 -10.599 -0.312 2.473  H27 A1IG5 74 
A1IG5 H25 H27 H 0 1 N N N N N N 21.384 3.875  -3.403 -10.011 0.337  0.923  H25 A1IG5 75 
A1IG5 H28 H28 H 0 1 N N N N N N 18.851 5.699  -4.810 -7.874  -3.268 0.832  H28 A1IG5 76 
A1IG5 H29 H29 H 0 1 N N N N N N 19.620 5.724  -3.187 -8.017  -2.616 -0.820 H29 A1IG5 77 
A1IG5 H31 H30 H 0 1 N N N N N N 18.743 8.147  -4.828 -5.936  -3.900 -0.649 H31 A1IG5 78 
A1IG5 H30 H31 H 0 1 N N N N N N 17.939 7.499  -3.358 -5.444  -2.969 0.787  H30 A1IG5 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 
A1IG5 C1  N1  SING N N 1  
A1IG5 N1  C2  SING N N 2  
A1IG5 C2  N2  DOUB Y N 3  
A1IG5 N2  C3  SING Y N 4  
A1IG5 C3  C4  SING N N 5  
A1IG5 C4  C5  DOUB Y N 6  
A1IG5 C5  C6  SING Y N 7  
A1IG5 C6  C7  DOUB Y N 8  
A1IG5 C7  F1  SING N N 9  
A1IG5 C7  C8  SING Y N 10 
A1IG5 C8  C9  DOUB Y N 11 
A1IG5 C3  C10 DOUB Y N 12 
A1IG5 C10 S1  SING Y N 13 
A1IG5 N1  C11 SING N N 14 
A1IG5 C11 C12 DOUB Y N 15 
A1IG5 C12 C13 SING N N 16 
A1IG5 C13 C14 SING N N 17 
A1IG5 C14 C15 SING N N 18 
A1IG5 C15 O1  DOUB N N 19 
A1IG5 C15 N3  SING N N 20 
A1IG5 N3  C16 SING N N 21 
A1IG5 C16 C17 SING Y N 22 
A1IG5 C17 C18 DOUB Y N 23 
A1IG5 C18 C19 SING Y N 24 
A1IG5 C19 N4  SING N N 25 
A1IG5 N4  C20 SING N N 26 
A1IG5 C20 O2  DOUB N N 27 
A1IG5 C20 O3  SING N N 28 
A1IG5 O3  C21 SING N N 29 
A1IG5 C21 C22 SING Y N 30 
A1IG5 C12 N5  SING Y N 31 
A1IG5 N5  C23 DOUB Y N 32 
A1IG5 C23 C24 SING Y N 33 
A1IG5 C24 C25 DOUB Y N 34 
A1IG5 C25 C26 SING Y N 35 
A1IG5 C26 C27 SING N N 36 
A1IG5 C27 C28 SING N N 37 
A1IG5 C28 C29 SING N N 38 
A1IG5 C29 N6  SING N N 39 
A1IG5 N6  S2  SING N N 40 
A1IG5 S2  C30 SING N N 41 
A1IG5 S2  O4  DOUB N N 42 
A1IG5 S2  O5  DOUB N N 43 
A1IG5 N6  C31 SING N N 44 
A1IG5 C31 C32 SING N N 45 
A1IG5 C26 N7  DOUB Y N 46 
A1IG5 N7  N8  SING Y N 47 
A1IG5 C2  S1  SING Y N 48 
A1IG5 C11 N8  SING Y N 49 
A1IG5 C4  C9  SING Y N 50 
A1IG5 C16 C22 DOUB Y N 51 
A1IG5 C23 N8  SING Y N 52 
A1IG5 C19 C21 DOUB Y N 53 
A1IG5 C27 C32 SING N N 54 
A1IG5 C1  H3  SING N N 55 
A1IG5 C1  H1  SING N N 56 
A1IG5 C1  H2  SING N N 57 
A1IG5 C5  H4  SING N N 58 
A1IG5 C10 H8  SING N N 59 
A1IG5 C6  H5  SING N N 60 
A1IG5 C9  H7  SING N N 61 
A1IG5 C8  H6  SING N N 62 
A1IG5 C13 H9  SING N N 63 
A1IG5 C13 H10 SING N N 64 
A1IG5 C14 H11 SING N N 65 
A1IG5 C14 H12 SING N N 66 
A1IG5 N3  H13 SING N N 67 
A1IG5 C17 H14 SING N N 68 
A1IG5 C18 H15 SING N N 69 
A1IG5 N4  H16 SING N N 70 
A1IG5 C22 H17 SING N N 71 
A1IG5 C24 H18 SING N N 72 
A1IG5 C25 H19 SING N N 73 
A1IG5 C27 H20 SING N N 74 
A1IG5 C28 H22 SING N N 75 
A1IG5 C28 H21 SING N N 76 
A1IG5 C29 H23 SING N N 77 
A1IG5 C29 H24 SING N N 78 
A1IG5 C30 H26 SING N N 79 
A1IG5 C30 H27 SING N N 80 
A1IG5 C30 H25 SING N N 81 
A1IG5 C31 H28 SING N N 82 
A1IG5 C31 H29 SING N N 83 
A1IG5 C32 H31 SING N N 84 
A1IG5 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 
A1IG5 InChI            InChI                1.06  "InChI=1S/C32H31FN8O5S2/c1-39(31-36-26(18-47-31)19-3-5-21(33)6-4-19)30-25(10-12-29(42)34-22-7-8-24-27(17-22)46-32(43)37-24)35-28-11-9-23(38-41(28)30)20-13-15-40(16-14-20)48(2,44)45/h3-9,11,17-18,20H,10,12-16H2,1-2H3,(H,34,42)(H,37,43)" 
A1IG5 InChIKey         InChI                1.06  MVJGOHXOHATEJY-UHFFFAOYSA-N                                                                                                                                                                                                                 
A1IG5 SMILES_CANONICAL CACTVS               3.385 "CN(c1scc(n1)c2ccc(F)cc2)c3n4nc(ccc4nc3CCC(=O)Nc5ccc6NC(=O)Oc6c5)C7CCN(CC7)[S](C)(=O)=O"                                                                                                                                                    
A1IG5 SMILES           CACTVS               3.385 "CN(c1scc(n1)c2ccc(F)cc2)c3n4nc(ccc4nc3CCC(=O)Nc5ccc6NC(=O)Oc6c5)C7CCN(CC7)[S](C)(=O)=O"                                                                                                                                                    
A1IG5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(c1c(nc2n1nc(cc2)C3CCN(CC3)S(=O)(=O)C)CCC(=O)Nc4ccc5c(c4)OC(=O)N5)c6nc(cs6)c7ccc(cc7)F"                                                                                                                                                  
A1IG5 SMILES           "OpenEye OEToolkits" 2.0.7 "CN(c1c(nc2n1nc(cc2)C3CCN(CC3)S(=O)(=O)C)CCC(=O)Nc4ccc5c(c4)OC(=O)N5)c6nc(cs6)c7ccc(cc7)F"                                                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1IG5 
_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        "3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methyl-amino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]-~{N}-(2-oxidanylidene-3~{H}-1,3-benzoxazol-6-yl)propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IG5 "Create component" 2024-07-03 PDBE 
A1IG5 "Modify synonyms"  2024-08-25 PDBE 
A1IG5 "Initial release"  2025-04-23 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IG5 
_pdbx_chem_comp_synonyms.name         "3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methyl-amino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]-N-(2-oxidanylidene-3H-1,3-benzoxazol-6-yl)propanamide" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
