data_A1IG1
# 
_chem_comp.id                                    A1IG1 
_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)propanenitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H26 F N7 O2 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]propanenitrile" 
_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                        539.648 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IG1 
_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        9FXY 
_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 
A1IG1 C1  C1  C 0 1 N N N N N N 14.989 0.853  9.603  1.290  0.983  -2.071 C1  A1IG1 1  
A1IG1 C2  C2  C 0 1 Y N N N N N 14.727 2.000  11.791 2.148  0.438  0.178  C2  A1IG1 2  
A1IG1 C3  C3  C 0 1 Y N N N N N 13.326 3.666  12.242 3.563  -1.219 0.698  C3  A1IG1 3  
A1IG1 C4  C4  C 0 1 Y N N N N N 12.214 4.552  11.908 4.449  -2.362 0.365  C4  A1IG1 4  
A1IG1 C5  C5  C 0 1 Y N N N N N 11.761 4.603  10.597 5.112  -3.051 1.379  C5  A1IG1 5  
A1IG1 N5  N1  N 0 1 N N N N N N 20.743 3.103  7.135  -5.387 -1.515 0.105  N5  A1IG1 6  
A1IG1 C10 C6  C 0 1 Y N N N N N 14.034 3.704  13.391 3.370  -0.803 1.962  C10 A1IG1 7  
A1IG1 C11 C7  C 0 1 Y N N N N N 16.295 0.154  11.783 0.706  2.353  -0.087 C11 A1IG1 8  
A1IG1 C6  C8  C 0 1 Y N N N N N 10.745 5.471  10.244 5.934  -4.113 1.064  C6  A1IG1 9  
A1IG1 C7  C9  C 0 1 Y N N N N N 10.212 6.267  11.221 6.101  -4.495 -0.257 C7  A1IG1 10 
A1IG1 C9  C10 C 0 1 Y N N N N N 11.643 5.383  12.881 4.615  -2.753 -0.963 C9  A1IG1 11 
A1IG1 N1  N2  N 0 1 N N N N N N 15.322 0.960  11.079 1.386  1.259  -0.636 N1  A1IG1 12 
A1IG1 N2  N3  N 0 1 Y N N N N N 13.767 2.736  11.303 2.895  -0.540 -0.233 N2  A1IG1 13 
A1IG1 F1  F1  F 0 1 N N N N N N 9.217  7.115  10.849 6.907  -5.536 -0.561 F1  A1IG1 14 
A1IG1 C8  C11 C 0 1 Y N N N N N 10.639 6.265  12.529 5.443  -3.814 -1.268 C8  A1IG1 15 
A1IG1 S1  S1  S 0 1 Y N N N N N 15.274 2.511  13.362 2.262  0.566  1.931  S1  A1IG1 16 
A1IG1 C12 C12 C 0 1 Y N N N N N 16.207 -0.537 13.018 1.193  3.615  0.062  C12 A1IG1 17 
A1IG1 C13 C13 C 0 1 N N N N N N 15.144 -1.010 13.947 2.569  4.080  -0.340 C13 A1IG1 18 
A1IG1 C14 C14 C 0 1 N N N N N N 14.562 0.027  14.850 2.508  4.706  -1.734 C14 A1IG1 19 
A1IG1 C15 C15 C 0 1 N N N N N N 15.538 0.629  15.754 3.852  5.160  -2.127 C15 A1IG1 20 
A1IG1 N3  N4  N 0 1 N N N N N N 16.251 1.200  16.437 4.890  5.511  -2.430 N3  A1IG1 21 
A1IG1 N4  N5  N 0 1 Y N N N N N 17.441 -1.033 13.359 0.247  4.372  0.623  N4  A1IG1 22 
A1IG1 C16 C16 C 0 1 Y N N N N N 18.297 -0.574 12.444 -0.831 3.634  0.838  C16 A1IG1 23 
A1IG1 C17 C17 C 0 1 Y N N N N N 19.684 -0.788 12.328 -2.092 3.921  1.394  C17 A1IG1 24 
A1IG1 C18 C18 C 0 1 Y N N N N N 20.325 -0.203 11.277 -3.019 2.927  1.483  C18 A1IG1 25 
A1IG1 C19 C19 C 0 1 Y N N N N N 19.620 0.595  10.369 -2.716 1.637  1.026  C19 A1IG1 26 
A1IG1 C20 C20 C 0 1 N N N N N N 20.362 1.162  9.207  -3.751 0.548  1.138  C20 A1IG1 27 
A1IG1 C21 C21 C 0 1 N N N N N N 19.390 1.338  8.036  -4.941 0.881  0.236  C21 A1IG1 28 
A1IG1 C22 C22 C 0 1 N N N N N N 20.119 1.825  6.811  -6.006 -0.211 0.379  C22 A1IG1 29 
A1IG1 S2  S2  S 0 1 N N N N N N 21.062 4.006  5.822  -6.031 -2.532 -1.032 S2  A1IG1 30 
A1IG1 C23 C23 C 0 1 N N N N N N 22.371 3.178  5.006  -7.211 -3.555 -0.108 C23 A1IG1 31 
A1IG1 O1  O1  O 0 1 N N N N N N 21.474 5.285  6.290  -6.716 -1.668 -1.929 O1  A1IG1 32 
A1IG1 O2  O2  O 0 1 N N N N N N 19.899 3.933  4.998  -4.928 -3.314 -1.468 O2  A1IG1 33 
A1IG1 C24 C24 C 0 1 N N N N N N 21.757 2.989  8.183  -4.182 -1.896 0.854  C24 A1IG1 34 
A1IG1 C25 C25 C 0 1 N N N N N N 21.130 2.458  9.463  -3.138 -0.785 0.706  C25 A1IG1 35 
A1IG1 N6  N6  N 0 1 Y N N N N N 18.298 0.800  10.437 -1.548 1.364  0.509  N6  A1IG1 36 
A1IG1 N7  N7  N 0 1 Y N N N N N 17.673 0.154  11.486 -0.570 2.356  0.393  N7  A1IG1 37 
A1IG1 H1  H1  H 0 1 N N N N N N 14.214 1.590  9.347  2.074  1.526  -2.599 H1  A1IG1 38 
A1IG1 H2  H2  H 0 1 N N N N N N 15.893 1.051  9.008  1.409  -0.087 -2.244 H2  A1IG1 39 
A1IG1 H3  H3  H 0 1 N N N N N N 14.619 -0.159 9.383  0.315  1.303  -2.439 H3  A1IG1 40 
A1IG1 H4  H4  H 0 1 N N N N N N 12.204 3.962  9.850  4.983  -2.753 2.409  H4  A1IG1 41 
A1IG1 H8  H5  H 0 1 N N N N N N 13.849 4.384  14.209 3.818  -1.235 2.845  H8  A1IG1 42 
A1IG1 H5  H6  H 0 1 N N N N N N 10.383 5.520  9.228  6.448  -4.648 1.849  H5  A1IG1 43 
A1IG1 H7  H7  H 0 1 N N N N N N 11.987 5.334  13.904 4.099  -2.225 -1.751 H7  A1IG1 44 
A1IG1 H6  H8  H 0 1 N N N N N N 10.203 6.932  13.258 5.576  -4.115 -2.297 H6  A1IG1 45 
A1IG1 H9  H9  H 0 1 N N N N N N 14.326 -1.427 13.340 2.925  4.821  0.376  H9  A1IG1 46 
A1IG1 H10 H10 H 0 1 N N N N N N 15.574 -1.803 14.577 3.250  3.229  -0.352 H10 A1IG1 47 
A1IG1 H11 H11 H 0 1 N N N N N N 14.125 0.823  14.229 2.152  3.965  -2.450 H11 A1IG1 48 
A1IG1 H12 H12 H 0 1 N N N N N N 13.771 -0.442 15.454 1.827  5.557  -1.722 H12 A1IG1 49 
A1IG1 H13 H13 H 0 1 N N N N N N 20.220 -1.393 13.045 -2.321 4.916  1.745  H13 A1IG1 50 
A1IG1 H14 H14 H 0 1 N N N N N N 21.386 -0.357 11.144 -3.990 3.134  1.907  H14 A1IG1 51 
A1IG1 H15 H15 H 0 1 N N N N N N 21.102 0.410  8.895  -4.089 0.474  2.172  H15 A1IG1 52 
A1IG1 H16 H16 H 0 1 N N N N N N 18.619 2.072  8.313  -5.363 1.842  0.529  H16 A1IG1 53 
A1IG1 H17 H17 H 0 1 N N N N N N 18.914 0.372  7.813  -4.608 0.932  -0.801 H17 A1IG1 54 
A1IG1 H19 H18 H 0 1 N N N N N N 19.409 1.956  5.982  -6.811 -0.031 -0.334 H19 A1IG1 55 
A1IG1 H18 H19 H 0 1 N N N N N N 20.890 1.096  6.521  -6.405 -0.201 1.393  H18 A1IG1 56 
A1IG1 H22 H20 H 0 1 N N N N N N 23.278 3.224  5.627  -7.687 -4.262 -0.786 H22 A1IG1 57 
A1IG1 H20 H21 H 0 1 N N N N N N 22.093 2.127  4.840  -6.683 -4.100 0.675  H20 A1IG1 58 
A1IG1 H21 H22 H 0 1 N N N N N N 22.565 3.663  4.038  -7.970 -2.916 0.343  H21 A1IG1 59 
A1IG1 H23 H23 H 0 1 N N N N N N 22.547 2.299  7.851  -4.432 -2.024 1.907  H23 A1IG1 60 
A1IG1 H24 H24 H 0 1 N N N N N N 22.194 3.980  8.376  -3.784 -2.828 0.455  H24 A1IG1 61 
A1IG1 H26 H25 H 0 1 N N N N N N 21.925 2.265  10.198 -2.822 -0.720 -0.336 H26 A1IG1 62 
A1IG1 H25 H26 H 0 1 N N N N N N 20.437 3.213  9.863  -2.276 -1.010 1.334  H25 A1IG1 63 
# 
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 
A1IG1 O2  S2  DOUB N N 1  
A1IG1 C23 S2  SING N N 2  
A1IG1 S2  O1  DOUB N N 3  
A1IG1 S2  N5  SING N N 4  
A1IG1 C22 N5  SING N N 5  
A1IG1 C22 C21 SING N N 6  
A1IG1 N5  C24 SING N N 7  
A1IG1 C21 C20 SING N N 8  
A1IG1 C24 C25 SING N N 9  
A1IG1 C20 C25 SING N N 10 
A1IG1 C20 C19 SING N N 11 
A1IG1 C1  N1  SING N N 12 
A1IG1 C6  C5  DOUB Y N 13 
A1IG1 C6  C7  SING Y N 14 
A1IG1 C19 N6  DOUB Y N 15 
A1IG1 C19 C18 SING Y N 16 
A1IG1 N6  N7  SING Y N 17 
A1IG1 C5  C4  SING Y N 18 
A1IG1 F1  C7  SING N N 19 
A1IG1 N1  C11 SING N N 20 
A1IG1 N1  C2  SING N N 21 
A1IG1 C7  C8  DOUB Y N 22 
A1IG1 C18 C17 DOUB Y N 23 
A1IG1 N2  C2  DOUB Y N 24 
A1IG1 N2  C3  SING Y N 25 
A1IG1 N7  C11 SING Y N 26 
A1IG1 N7  C16 SING Y N 27 
A1IG1 C11 C12 DOUB Y N 28 
A1IG1 C2  S1  SING Y N 29 
A1IG1 C4  C3  SING N N 30 
A1IG1 C4  C9  DOUB Y N 31 
A1IG1 C3  C10 DOUB Y N 32 
A1IG1 C17 C16 SING Y N 33 
A1IG1 C16 N4  DOUB Y N 34 
A1IG1 C8  C9  SING Y N 35 
A1IG1 C12 N4  SING Y N 36 
A1IG1 C12 C13 SING N N 37 
A1IG1 S1  C10 SING Y N 38 
A1IG1 C13 C14 SING N N 39 
A1IG1 C14 C15 SING N N 40 
A1IG1 C15 N3  TRIP N N 41 
A1IG1 C1  H1  SING N N 42 
A1IG1 C1  H2  SING N N 43 
A1IG1 C1  H3  SING N N 44 
A1IG1 C5  H4  SING N N 45 
A1IG1 C10 H8  SING N N 46 
A1IG1 C6  H5  SING N N 47 
A1IG1 C9  H7  SING N N 48 
A1IG1 C8  H6  SING N N 49 
A1IG1 C13 H9  SING N N 50 
A1IG1 C13 H10 SING N N 51 
A1IG1 C14 H11 SING N N 52 
A1IG1 C14 H12 SING N N 53 
A1IG1 C17 H13 SING N N 54 
A1IG1 C18 H14 SING N N 55 
A1IG1 C20 H15 SING N N 56 
A1IG1 C21 H16 SING N N 57 
A1IG1 C21 H17 SING N N 58 
A1IG1 C22 H19 SING N N 59 
A1IG1 C22 H18 SING N N 60 
A1IG1 C23 H22 SING N N 61 
A1IG1 C23 H20 SING N N 62 
A1IG1 C23 H21 SING N N 63 
A1IG1 C24 H23 SING N N 64 
A1IG1 C24 H24 SING N N 65 
A1IG1 C25 H26 SING N N 66 
A1IG1 C25 H25 SING N N 67 
# 
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 
A1IG1 InChI            InChI                1.06  "InChI=1S/C25H26FN7O2S2/c1-31(25-29-22(16-36-25)17-5-7-19(26)8-6-17)24-21(4-3-13-27)28-23-10-9-20(30-33(23)24)18-11-14-32(15-12-18)37(2,34)35/h5-10,16,18H,3-4,11-12,14-15H2,1-2H3" 
A1IG1 InChIKey         InChI                1.06  SQKAFRWZJQNOTL-UHFFFAOYSA-N                                                                                                                                                         
A1IG1 SMILES_CANONICAL CACTVS               3.385 "CN(c1scc(n1)c2ccc(F)cc2)c3n4nc(ccc4nc3CCC#N)C5CCN(CC5)[S](C)(=O)=O"                                                                                                                
A1IG1 SMILES           CACTVS               3.385 "CN(c1scc(n1)c2ccc(F)cc2)c3n4nc(ccc4nc3CCC#N)C5CCN(CC5)[S](C)(=O)=O"                                                                                                                
A1IG1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(c1c(nc2n1nc(cc2)C3CCN(CC3)S(=O)(=O)C)CCC#N)c4nc(cs4)c5ccc(cc5)F"                                                                                                                
A1IG1 SMILES           "OpenEye OEToolkits" 2.0.7 "CN(c1c(nc2n1nc(cc2)C3CCN(CC3)S(=O)(=O)C)CCC#N)c4nc(cs4)c5ccc(cc5)F"                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1IG1 
_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]propanenitrile" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IG1 
_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]propanenitrile" 
_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 
A1IG1 "Create component" 2024-07-02 PDBE 
A1IG1 "Modify name"      2024-08-06 PDBE 
A1IG1 "Modify synonyms"  2024-08-25 PDBE 
A1IG1 "Initial release"  2025-04-23 RCSB 
# 
