data_A1IWC
# 
_chem_comp.id                                    A1IWC 
_chem_comp.name                                  "4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxidanylidene-pyrazolo[3,4-d]pyridazin-6-yl]-~{N}-heptyl-~{N}-(piperidin-4-ylmethyl)butane-1-sulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H48 N6 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-09 
_chem_comp.pdbx_modified_date                    2025-12-19 
_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                        584.816 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IWC 
_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        9HMC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1IWC C1  C1  C 0 1 N N N N N N 5.957  12.703 -2.454 11.282 -0.970 2.977  C1  A1IWC 1  
A1IWC C10 C2  C 0 1 N N N N N N 2.849  23.815 4.888  -1.356 -0.929 -1.628 C10 A1IWC 2  
A1IWC C11 C3  C 0 1 N N N N N N 3.731  23.812 6.140  -2.395 -0.427 -0.623 C11 A1IWC 3  
A1IWC C12 C4  C 0 1 N N N N N N 5.146  24.149 8.875  -5.682 0.888  -0.134 C12 A1IWC 4  
A1IWC C13 C5  C 0 1 N N N N N N 5.694  24.335 10.277 -4.841 1.962  0.559  C13 A1IWC 5  
A1IWC C14 C6  C 0 1 N N N N N N 6.534  25.582 10.426 -5.497 3.330  0.359  C14 A1IWC 6  
A1IWC C15 C7  C 0 1 N N N N N N 7.950  25.283 10.854 -4.656 4.405  1.052  C15 A1IWC 7  
A1IWC C16 C8  C 0 1 N N N N N N 8.161  25.162 12.348 -5.311 5.773  0.851  C16 A1IWC 8  
A1IWC C17 C9  C 0 1 N N N N N N 7.197  24.222 13.030 -4.471 6.847  1.545  C17 A1IWC 9  
A1IWC C18 C10 C 0 1 N N N N N N 7.807  23.534 14.227 -5.126 8.215  1.344  C18 A1IWC 10 
A1IWC C19 C11 C 0 1 N N N N N N 2.790  23.982 9.394  -5.325 -1.193 1.273  C19 A1IWC 11 
A1IWC C2  C12 C 0 1 Y N N N N N 5.770  14.053 -1.807 9.995  -0.786 2.216  C2  A1IWC 12 
A1IWC C20 C13 C 0 1 N N N N N N 1.734  24.807 10.120 -6.612 -2.000 1.089  C20 A1IWC 13 
A1IWC C21 C14 C 0 1 N N N N N N 0.870  23.915 11.019 -6.407 -3.047 -0.009 C21 A1IWC 14 
A1IWC C22 C15 C 0 1 N N N N N N -0.076 24.700 11.871 -7.676 -3.891 -0.147 C22 A1IWC 15 
A1IWC C23 C16 C 0 1 N N N N N N 1.351  26.645 11.782 -8.218 -3.562 2.192  C23 A1IWC 16 
A1IWC C24 C17 C 0 1 N N N N N N 2.361  25.925 10.948 -6.964 -2.708 2.399  C24 A1IWC 17 
A1IWC C25 C18 C 0 1 N N N N N N 5.377  21.424 0.488  3.985  1.310  -2.067 C25 A1IWC 18 
A1IWC C26 C19 C 0 1 N N N N N N 5.814  22.302 -0.647 4.376  2.645  -2.647 C26 A1IWC 19 
A1IWC C27 C20 C 0 1 Y N N N N N 5.308  20.022 0.402  4.904  0.599  -1.182 C27 A1IWC 20 
A1IWC C28 C21 C 0 1 Y N N N N N 5.561  19.075 -0.584 6.159  0.796  -0.662 C28 A1IWC 21 
A1IWC C29 C22 C 0 1 N N N N N N 6.029  19.285 -1.982 7.056  1.983  -0.906 C29 A1IWC 22 
A1IWC C3  C23 C 0 1 Y N N N N N 4.585  14.381 -1.167 10.007 -0.167 0.979  C3  A1IWC 23 
A1IWC C30 C24 C 0 1 Y N N N N N 6.639  16.227 -1.240 7.623  -1.075 2.056  C30 A1IWC 24 
A1IWC C31 C25 C 0 1 Y N N N N N 6.786  14.976 -1.824 8.804  -1.242 2.752  C31 A1IWC 25 
A1IWC C4  C26 C 0 1 Y N N N N N 4.420  15.613 -0.540 8.829  0.004  0.279  C4  A1IWC 26 
A1IWC C5  C27 C 0 1 Y N N N N N 5.425  16.547 -0.652 7.631  -0.447 0.818  C5  A1IWC 27 
A1IWC C6  C28 C 0 1 Y N N N N N 4.871  19.268 1.521  4.476  -0.702 -0.633 C6  A1IWC 28 
A1IWC C7  C29 C 0 1 N N N N N N 4.525  19.939 2.711  3.147  -1.190 -1.019 C7  A1IWC 29 
A1IWC C8  C30 C 0 1 N N N N N N 4.358  22.115 3.876  1.068  -0.921 -2.231 C8  A1IWC 30 
A1IWC C9  C31 C 0 1 N N N N N N 2.917  22.528 4.063  0.029  -0.420 -1.226 C9  A1IWC 31 
A1IWC N1  N1  N 0 1 Y N N N N N 5.333  17.830 -0.014 6.435  -0.276 0.110  N1  A1IWC 32 
A1IWC N2  N2  N 0 1 Y N N N N N 4.835  17.947 1.251  5.465  -1.122 0.116  N2  A1IWC 33 
A1IWC N3  N3  N 0 1 N N N N N N 4.624  21.308 2.685  2.395  -0.434 -1.846 N3  A1IWC 34 
A1IWC N4  N4  N 0 1 N N N N N N 3.823  24.761 8.690  -5.054 -0.422 0.057  N4  A1IWC 35 
A1IWC N5  N5  N 0 1 N N N N N N 0.661  25.695 12.661 -7.970 -4.548 1.133  N5  A1IWC 36 
A1IWC N6  N6  N 0 1 N N N N N N 5.056  22.021 1.594  2.828  0.791  -2.348 N6  A1IWC 37 
A1IWC O1  O1  O 0 1 N N N N N N 4.147  19.375 3.737  2.731  -2.256 -0.603 O1  A1IWC 38 
A1IWC O2  O2  O 0 1 N N N N N N 4.455  26.250 6.834  -4.467 -0.410 -2.304 O2  A1IWC 39 
A1IWC O3  O3  O 0 1 N N N N N N 2.100  25.590 7.133  -4.120 -2.439 -0.932 O3  A1IWC 40 
A1IWC S1  S1  S 0 1 N N N N N N 3.493  25.253 7.176  -4.038 -1.031 -1.100 S1  A1IWC 41 
A1IWC H3  H1  H 0 1 N N N N N N 6.371  11.997 -1.718 11.454 -0.104 3.616  H3  A1IWC 42 
A1IWC H1  H2  H 0 1 N N N N N N 4.986  12.331 -2.813 11.215 -1.868 3.592  H1  A1IWC 43 
A1IWC H2  H3  H 0 1 N N N N N N 6.650  12.796 -3.303 12.109 -1.073 2.274  H2  A1IWC 44 
A1IWC H10 H4  H 0 1 N N N N N N 3.165  24.651 4.247  -1.355 -2.019 -1.636 H10 A1IWC 45 
A1IWC H11 H5  H 0 1 N N N N N N 1.806  23.967 5.202  -1.605 -0.559 -2.623 H11 A1IWC 46 
A1IWC H12 H6  H 0 1 N N N N N N 3.496  22.914 6.731  -2.147 -0.797 0.371  H12 A1IWC 47 
A1IWC H13 H7  H 0 1 N N N N N N 4.784  23.778 5.825  -2.397 0.663  -0.616 H13 A1IWC 48 
A1IWC H14 H8  H 0 1 N N N N N N 5.065  23.071 8.670  -6.683 0.877  0.295  H14 A1IWC 49 
A1IWC H15 H9  H 0 1 N N N N N N 5.847  24.606 8.161  -5.745 1.108  -1.200 H15 A1IWC 50 
A1IWC H16 H10 H 0 1 N N N N N N 4.848  24.397 10.978 -4.777 1.742  1.624  H16 A1IWC 51 
A1IWC H17 H11 H 0 1 N N N N N N 6.315  23.463 10.528 -3.839 1.973  0.129  H17 A1IWC 52 
A1IWC H18 H12 H 0 1 N N N N N N 6.562  26.105 9.459  -5.560 3.550  -0.707 H18 A1IWC 53 
A1IWC H19 H13 H 0 1 N N N N N N 6.068  26.232 11.181 -6.498 3.320  0.788  H19 A1IWC 54 
A1IWC H20 H14 H 0 1 N N N N N N 8.252  24.333 10.390 -4.592 4.185  2.117  H20 A1IWC 55 
A1IWC H21 H15 H 0 1 N N N N N N 8.595  26.093 10.484 -3.654 4.416  0.622  H21 A1IWC 56 
A1IWC H23 H16 H 0 1 N N N N N N 9.183  24.797 12.524 -5.375 5.993  -0.214 H23 A1IWC 57 
A1IWC H22 H17 H 0 1 N N N N N N 8.046  26.160 12.796 -6.313 5.762  1.281  H22 A1IWC 58 
A1IWC H24 H18 H 0 1 N N N N N N 6.320  24.797 13.363 -4.407 6.627  2.610  H24 A1IWC 59 
A1IWC H25 H19 H 0 1 N N N N N N 6.880  23.456 12.307 -3.469 6.858  1.115  H25 A1IWC 60 
A1IWC H27 H20 H 0 1 N N N N N N 7.064  22.864 14.684 -4.527 8.981  1.838  H27 A1IWC 61 
A1IWC H48 H21 H 0 1 N N N N N N 8.681  22.948 13.907 -5.190 8.435  0.279  H48 A1IWC 62 
A1IWC H26 H22 H 0 1 N N N N N N 8.121  24.289 14.963 -6.128 8.205  1.774  H26 A1IWC 63 
A1IWC H28 H23 H 0 1 N N N N N N 2.278  23.350 8.654  -5.441 -0.513 2.117  H28 A1IWC 64 
A1IWC H29 H24 H 0 1 N N N N N N 3.292  23.344 10.136 -4.495 -1.872 1.465  H29 A1IWC 65 
A1IWC H30 H25 H 0 1 N N N N N N 1.079  25.266 9.365  -7.425 -1.330 0.807  H30 A1IWC 66 
A1IWC H31 H26 H 0 1 N N N N N N 0.287  23.233 10.383 -6.198 -2.547 -0.955 H31 A1IWC 67 
A1IWC H32 H27 H 0 1 N N N N N N 1.532  23.330 11.675 -5.568 -3.692 0.255  H32 A1IWC 68 
A1IWC H33 H28 H 0 1 N N N N N N -0.804 25.214 11.227 -8.511 -3.248 -0.425 H33 A1IWC 69 
A1IWC H34 H29 H 0 1 N N N N N N -0.606 24.016 12.551 -7.528 -4.647 -0.918 H34 A1IWC 70 
A1IWC H37 H30 H 0 1 N N N N N N 1.858  27.406 12.394 -8.463 -4.079 3.120  H37 A1IWC 71 
A1IWC H36 H31 H 0 1 N N N N N N 0.617  27.133 11.125 -9.050 -2.920 1.903  H36 A1IWC 72 
A1IWC H38 H32 H 0 1 N N N N N N 3.123  25.490 11.612 -6.135 -3.348 2.702  H38 A1IWC 73 
A1IWC H39 H33 H 0 1 N N N N N N 2.837  26.646 10.267 -7.154 -1.966 3.175  H39 A1IWC 74 
A1IWC H40 H34 H 0 1 N N N N N N 5.785  23.355 -0.329 3.567  3.020  -3.274 H40 A1IWC 75 
A1IWC H41 H35 H 0 1 N N N N N N 6.840  22.036 -0.942 4.567  3.351  -1.839 H41 A1IWC 76 
A1IWC H42 H36 H 0 1 N N N N N N 5.138  22.159 -1.503 5.278  2.530  -3.249 H42 A1IWC 77 
A1IWC H45 H37 H 0 1 N N N N N N 5.160  19.386 -2.649 7.683  1.791  -1.776 H45 A1IWC 78 
A1IWC H43 H38 H 0 1 N N N N N N 6.637  20.200 -2.031 6.446  2.868  -1.085 H43 A1IWC 79 
A1IWC H44 H39 H 0 1 N N N N N N 6.636  18.424 -2.298 7.686  2.147  -0.032 H44 A1IWC 80 
A1IWC H4  H40 H 0 1 N N N N N N 3.774  13.667 -1.155 10.939 0.184  0.561  H4  A1IWC 81 
A1IWC H46 H41 H 0 1 N N N N N N 7.454  16.936 -1.244 6.693  -1.427 2.478  H46 A1IWC 82 
A1IWC H47 H42 H 0 1 N N N N N N 7.721  14.723 -2.302 8.799  -1.729 3.716  H47 A1IWC 83 
A1IWC H5  H43 H 0 1 N N N N N N 3.524  15.831 0.022  8.839  0.489  -0.686 H5  A1IWC 84 
A1IWC H6  H44 H 0 1 N N N N N N 4.662  21.532 4.758  1.070  -2.011 -2.239 H6  A1IWC 85 
A1IWC H7  H45 H 0 1 N N N N N N 4.968  23.028 3.812  0.820  -0.551 -3.226 H7  A1IWC 86 
A1IWC H8  H46 H 0 1 N N N N N N 2.456  22.700 3.079  0.028  0.670  -1.219 H8  A1IWC 87 
A1IWC H9  H47 H 0 1 N N N N N N 2.373  21.729 4.588  0.278  -0.789 -0.231 H9  A1IWC 88 
A1IWC H35 H48 H 0 1 N N N N N N 1.335  25.227 13.232 -7.227 -5.180 1.393  H35 A1IWC 89 
# 
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 
A1IWC C1  C2  SING N N 1  
A1IWC C29 C28 SING N N 2  
A1IWC C31 C2  DOUB Y N 3  
A1IWC C31 C30 SING Y N 4  
A1IWC C2  C3  SING Y N 5  
A1IWC C30 C5  DOUB Y N 6  
A1IWC C3  C4  DOUB Y N 7  
A1IWC C5  C4  SING Y N 8  
A1IWC C5  N1  SING N N 9  
A1IWC C26 C25 SING N N 10 
A1IWC C28 N1  SING Y N 11 
A1IWC C28 C27 DOUB Y N 12 
A1IWC N1  N2  SING Y N 13 
A1IWC C27 C25 SING N N 14 
A1IWC C27 C6  SING Y N 15 
A1IWC C25 N6  DOUB N N 16 
A1IWC N2  C6  DOUB Y N 17 
A1IWC C6  C7  SING N N 18 
A1IWC N6  N3  SING N N 19 
A1IWC N3  C7  SING N N 20 
A1IWC N3  C8  SING N N 21 
A1IWC C7  O1  DOUB N N 22 
A1IWC C8  C9  SING N N 23 
A1IWC C9  C10 SING N N 24 
A1IWC C10 C11 SING N N 25 
A1IWC C11 S1  SING N N 26 
A1IWC O2  S1  DOUB N N 27 
A1IWC O3  S1  DOUB N N 28 
A1IWC S1  N4  SING N N 29 
A1IWC N4  C12 SING N N 30 
A1IWC N4  C19 SING N N 31 
A1IWC C12 C13 SING N N 32 
A1IWC C19 C20 SING N N 33 
A1IWC C20 C24 SING N N 34 
A1IWC C20 C21 SING N N 35 
A1IWC C13 C14 SING N N 36 
A1IWC C14 C15 SING N N 37 
A1IWC C15 C16 SING N N 38 
A1IWC C24 C23 SING N N 39 
A1IWC C21 C22 SING N N 40 
A1IWC C23 N5  SING N N 41 
A1IWC C22 N5  SING N N 42 
A1IWC C16 C17 SING N N 43 
A1IWC C17 C18 SING N N 44 
A1IWC C1  H3  SING N N 45 
A1IWC C1  H1  SING N N 46 
A1IWC C1  H2  SING N N 47 
A1IWC C10 H10 SING N N 48 
A1IWC C10 H11 SING N N 49 
A1IWC C11 H12 SING N N 50 
A1IWC C11 H13 SING N N 51 
A1IWC C12 H14 SING N N 52 
A1IWC C12 H15 SING N N 53 
A1IWC C13 H16 SING N N 54 
A1IWC C13 H17 SING N N 55 
A1IWC C14 H18 SING N N 56 
A1IWC C14 H19 SING N N 57 
A1IWC C15 H20 SING N N 58 
A1IWC C15 H21 SING N N 59 
A1IWC C16 H23 SING N N 60 
A1IWC C16 H22 SING N N 61 
A1IWC C17 H24 SING N N 62 
A1IWC C17 H25 SING N N 63 
A1IWC C18 H27 SING N N 64 
A1IWC C18 H48 SING N N 65 
A1IWC C18 H26 SING N N 66 
A1IWC C19 H28 SING N N 67 
A1IWC C19 H29 SING N N 68 
A1IWC C20 H30 SING N N 69 
A1IWC C21 H31 SING N N 70 
A1IWC C21 H32 SING N N 71 
A1IWC C22 H33 SING N N 72 
A1IWC C22 H34 SING N N 73 
A1IWC C23 H37 SING N N 74 
A1IWC C23 H36 SING N N 75 
A1IWC C24 H38 SING N N 76 
A1IWC C24 H39 SING N N 77 
A1IWC C26 H40 SING N N 78 
A1IWC C26 H41 SING N N 79 
A1IWC C26 H42 SING N N 80 
A1IWC C29 H45 SING N N 81 
A1IWC C29 H43 SING N N 82 
A1IWC C29 H44 SING N N 83 
A1IWC C3  H4  SING N N 84 
A1IWC C30 H46 SING N N 85 
A1IWC C31 H47 SING N N 86 
A1IWC C4  H5  SING N N 87 
A1IWC C8  H6  SING N N 88 
A1IWC C8  H7  SING N N 89 
A1IWC C9  H8  SING N N 90 
A1IWC C9  H9  SING N N 91 
A1IWC N5  H35 SING N N 92 
# 
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 
A1IWC InChI            InChI                1.06  "InChI=1S/C31H48N6O3S/c1-5-6-7-8-9-20-35(23-27-16-18-32-19-17-27)41(39,40)22-11-10-21-36-31(38)30-29(25(3)33-36)26(4)37(34-30)28-14-12-24(2)13-15-28/h12-15,27,32H,5-11,16-23H2,1-4H3" 
A1IWC InChIKey         InChI                1.06  DVTXDCJEWQTSFM-UHFFFAOYSA-N                                                                                                                                                            
A1IWC SMILES_CANONICAL CACTVS               3.385 "CCCCCCCN(CC1CCNCC1)[S](=O)(=O)CCCCN2N=C(C)c3c(C)n(nc3C2=O)c4ccc(C)cc4"                                                                                                                
A1IWC SMILES           CACTVS               3.385 "CCCCCCCN(CC1CCNCC1)[S](=O)(=O)CCCCN2N=C(C)c3c(C)n(nc3C2=O)c4ccc(C)cc4"                                                                                                                
A1IWC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCN(CC1CCNCC1)S(=O)(=O)CCCCN2C(=O)c3c(c(n(n3)c4ccc(cc4)C)C)C(=N2)C"                                                                                                              
A1IWC SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCN(CC1CCNCC1)S(=O)(=O)CCCCN2C(=O)c3c(c(n(n3)c4ccc(cc4)C)C)C(=N2)C"                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1IWC 
_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        "4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxidanylidene-pyrazolo[3,4-d]pyridazin-6-yl]-~{N}-heptyl-~{N}-(piperidin-4-ylmethyl)butane-1-sulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IWC "Create component" 2024-12-09 PDBE 
A1IWC "Initial release"  2025-12-24 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IWC 
_pdbx_chem_comp_pcm.modified_residue_id                GLU 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C18 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OE2 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
