data_A1IZW
# 
_chem_comp.id                                    A1IZW 
_chem_comp.name                                  "3-(3-methoxyphenyl)-4-[[4-[[(3~{S})-1-pyridazin-3-ylpyrrolidin-3-yl]amino]quinazolin-2-yl]amino]benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H27 N7 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-27 
_chem_comp.pdbx_modified_date                    2025-11-07 
_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                        533.580 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IZW 
_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        9I57 
_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 
A1IZW C1  C1  C 0 1 Y N N N N N -7.803  6.455  -10.134 -3.657 -4.219 -0.258 C1  A1IZW 1  
A1IZW C2  C2  C 0 1 Y N N N N N -6.698  5.969  -9.451  -2.673 -4.322 -1.231 C2  A1IZW 2  
A1IZW C3  C3  C 0 1 Y N N N N N -5.734  5.246  -10.140 -2.091 -3.182 -1.754 C3  A1IZW 3  
A1IZW N6  N1  N 0 1 Y N N N N N -2.988  7.348  -14.107 -1.097 2.287  -0.227 N6  A1IZW 4  
A1IZW C7  C4  C 0 1 Y N N N N N -7.163  5.300  -13.643 -3.902 -0.486 0.141  C7  A1IZW 5  
A1IZW C8  C5  C 0 1 Y N N N N N -8.382  4.787  -14.089 -5.251 -0.162 0.190  C8  A1IZW 6  
A1IZW C9  C6  C 0 1 Y N N N N N -8.641  4.596  -15.447 -5.646 1.097  0.645  C9  A1IZW 7  
A1IZW C10 C7  C 0 1 Y N N N N N -7.666  4.934  -16.377 -4.683 2.028  1.049  C10 A1IZW 8  
A1IZW C11 C8  C 0 1 Y N N N N N -6.455  5.467  -15.956 -3.346 1.706  1.000  C11 A1IZW 9  
A1IZW C12 C9  C 0 1 Y N N N N N -6.203  5.662  -14.594 -2.944 0.454  0.548  C12 A1IZW 10 
A1IZW C13 C10 C 0 1 Y N N N N N -4.268  7.295  -14.495 -0.663 1.103  0.159  C13 A1IZW 11 
A1IZW C14 C11 C 0 1 Y N N N N N -4.401  9.434  -15.271 1.566  1.683  -0.078 C14 A1IZW 12 
A1IZW C15 C12 C 0 1 N N S N N N -6.554  10.273 -16.093 3.304  0.017  0.443  C15 A1IZW 13 
A1IZW C16 C13 C 0 1 N N N N N N -7.202  11.573 -16.565 3.337  -0.952 -0.757 C16 A1IZW 14 
A1IZW C19 C14 C 0 1 Y N N N N N -8.833  9.048  -18.649 6.726  -1.187 0.518  C19 A1IZW 15 
A1IZW C20 C15 C 0 1 Y N N N N N -10.050 9.498  -19.128 7.474  -2.296 0.124  C20 A1IZW 16 
A1IZW C21 C16 C 0 1 Y N N N N N -10.727 8.632  -19.959 8.855  -2.183 0.130  C21 A1IZW 17 
A1IZW C22 C17 C 0 1 Y N N N N N -10.148 7.418  -20.243 9.409  -0.974 0.528  C22 A1IZW 18 
A1IZW C24 C18 C 0 1 Y N N N N N -2.297  10.850 -15.121 2.081  3.965  -0.849 C24 A1IZW 19 
A1IZW C27 C19 C 0 1 Y N N N N N -0.995  8.688  -13.975 -0.655 4.520  -0.980 C27 A1IZW 20 
A1IZW O1  O1  O 0 1 N N N N N N -10.022 3.651  -17.098 -7.914 0.637  0.347  O1  A1IZW 21 
A1IZW C29 C20 C 0 1 N N N N N N -9.926  4.007  -15.916 -7.078 1.446  0.699  C29 A1IZW 22 
A1IZW O2  O2  O 0 1 N N N N N N -10.864 3.871  -15.066 -7.459 2.662  1.138  O2  A1IZW 23 
A1IZW C5  C21 C 0 1 Y N N N N N -6.977  5.499  -12.185 -3.475 -1.824 -0.336 C5  A1IZW 24 
A1IZW C4  C22 C 0 1 Y N N N N N -5.875  5.009  -11.494 -2.487 -1.936 -1.313 C4  A1IZW 25 
A1IZW C6  C23 C 0 1 Y N N N N N -7.940  6.236  -11.502 -4.060 -2.972 0.191  C6  A1IZW 26 
A1IZW O   O3  O 0 1 N N N N N N -8.689  7.157  -9.354  -4.230 -5.342 0.250  O   A1IZW 27 
A1IZW C   C24 C 0 1 N N N N N N -9.819  7.746  -9.981  -3.770 -6.594 -0.263 C   A1IZW 28 
A1IZW N   N2  N 0 1 N N N N N N -4.952  6.147  -14.248 -1.592 0.134  0.500  N   A1IZW 29 
A1IZW C28 C25 C 0 1 Y N N N N N -2.354  8.549  -14.339 -0.228 3.251  -0.565 C28 A1IZW 30 
A1IZW C26 C26 C 0 1 Y N N N N N -0.338  9.878  -14.185 0.269  5.465  -1.314 C26 A1IZW 31 
A1IZW C25 C27 C 0 1 Y N N N N N -0.988  10.945 -14.765 1.632  5.190  -1.249 C25 A1IZW 32 
A1IZW C23 C28 C 0 1 Y N N N N N -3.020  9.646  -14.928 1.159  2.973  -0.500 C23 A1IZW 33 
A1IZW N1  N3  N 0 1 Y N N N N N -4.995  8.262  -15.051 0.630  0.799  0.235  N1  A1IZW 34 
A1IZW N2  N4  N 0 1 N N N N N N -5.141  10.407 -15.851 2.903  1.356  0.004  N2  A1IZW 35 
A1IZW C18 C29 C 0 1 N N N N N N -6.819  9.299  -17.240 4.751  0.039  0.980  C18 A1IZW 36 
A1IZW N3  N5  N 0 1 N N N N N N -8.065  9.792  -17.812 5.337  -1.249 0.530  N3  A1IZW 37 
A1IZW C17 C30 C 0 1 N N N N N N -8.410  11.149 -17.382 4.801  -1.434 -0.844 C17 A1IZW 38 
A1IZW N5  N6  N 0 1 Y N N N N N -8.314  7.872  -18.951 7.346  -0.075 0.886  N5  A1IZW 39 
A1IZW N4  N7  N 0 1 Y N N N N N -8.977  7.041  -19.756 8.626  0.024  0.885  N4  A1IZW 40 
A1IZW H4  H1  H 0 1 N N N N N N -6.589  6.152  -8.392  -2.360 -5.295 -1.580 H4  A1IZW 41 
A1IZW H5  H2  H 0 1 N N N N N N -4.870  4.867  -9.615  -1.325 -3.267 -2.511 H5  A1IZW 42 
A1IZW H8  H3  H 0 1 N N N N N N -9.143  4.532  -13.366 -5.992 -0.882 -0.123 H8  A1IZW 43 
A1IZW H9  H4  H 0 1 N N N N N N -7.850  4.782  -17.430 -4.990 3.002  1.401  H9  A1IZW 44 
A1IZW H10 H5  H 0 1 N N N N N N -5.703  5.733  -16.684 -2.606 2.429  1.313  H10 A1IZW 45 
A1IZW H   H6  H 0 1 N N N N N N -7.069  9.918  -15.188 2.619  -0.351 1.207  H   A1IZW 46 
A1IZW H14 H7  H 0 1 N N N N N N -7.514  12.182 -15.704 2.670  -1.796 -0.581 H14 A1IZW 47 
A1IZW H13 H8  H 0 1 N N N N N N -6.500  12.149 -17.186 3.055  -0.431 -1.672 H13 A1IZW 48 
A1IZW H19 H9  H 0 1 N N N N N N -10.445 10.468 -18.867 6.992  -3.215 -0.176 H19 A1IZW 49 
A1IZW H20 H10 H 0 1 N N N N N N -11.687 8.900  -20.376 9.483  -3.011 -0.165 H20 A1IZW 50 
A1IZW H21 H11 H 0 1 N N N N N N -10.675 6.738  -20.896 10.482 -0.851 0.545  H21 A1IZW 51 
A1IZW H22 H12 H 0 1 N N N N N N -2.793  11.704 -15.557 3.141  3.763  -0.803 H22 A1IZW 52 
A1IZW H25 H13 H 0 1 N N N N N N -0.470  7.856  -13.530 -1.709 4.748  -1.035 H25 A1IZW 53 
A1IZW H26 H14 H 0 1 N N N N N N -11.615 3.466  -15.484 -8.408 2.844  1.155  H26 A1IZW 54 
A1IZW H6  H15 H 0 1 N N N N N N -5.123  4.439  -12.019 -2.030 -1.047 -1.723 H6  A1IZW 55 
A1IZW H7  H16 H 0 1 N N N N N N -8.791  6.637  -12.032 -4.826 -2.891 0.948  H7  A1IZW 56 
A1IZW H1  H17 H 0 1 N N N N N N -10.426 8.269  -9.227  -4.307 -7.407 0.226  H1  A1IZW 57 
A1IZW H2  H18 H 0 1 N N N N N N -9.482  8.465  -10.743 -3.949 -6.634 -1.337 H2  A1IZW 58 
A1IZW H3  H19 H 0 1 N N N N N N -10.424 6.961  -10.459 -2.702 -6.696 -0.069 H3  A1IZW 59 
A1IZW H11 H20 H 0 1 N N N N N N -4.432  5.503  -13.687 -1.300 -0.768 0.705  H11 A1IZW 60 
A1IZW H24 H21 H 0 1 N N N N N N 0.697   9.977  -13.892 -0.061 6.443  -1.633 H24 A1IZW 61 
A1IZW H23 H22 H 0 1 N N N N N N -0.452  11.867 -14.939 2.344  5.956  -1.519 H23 A1IZW 62 
A1IZW H12 H23 H 0 1 N N N N N N -5.035  11.216 -15.273 3.578  2.012  -0.228 H12 A1IZW 63 
A1IZW H18 H24 H 0 1 N N N N N N -6.936  8.271  -16.866 5.301  0.877  0.555  H18 A1IZW 64 
A1IZW H17 H25 H 0 1 N N N N N N -6.006  9.330  -17.980 4.751  0.098  2.069  H17 A1IZW 65 
A1IZW H16 H26 H 0 1 N N N N N N -9.322  11.148 -16.766 4.839  -2.485 -1.128 H16 A1IZW 66 
A1IZW H15 H27 H 0 1 N N N N N N -8.553  11.812 -18.248 5.360  -0.826 -1.555 H15 A1IZW 67 
# 
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 
A1IZW C   O   SING N N 1  
A1IZW O   C1  SING N N 2  
A1IZW C1  C2  DOUB Y N 3  
A1IZW C2  C3  SING Y N 4  
A1IZW C3  C4  DOUB Y N 5  
A1IZW C4  C5  SING Y N 6  
A1IZW C6  C5  DOUB Y N 7  
A1IZW C1  C6  SING Y N 8  
A1IZW C5  C7  SING N N 9  
A1IZW C7  C8  DOUB Y N 10 
A1IZW C8  C9  SING Y N 11 
A1IZW C10 C9  DOUB Y N 12 
A1IZW C11 C10 SING Y N 13 
A1IZW C12 C11 DOUB Y N 14 
A1IZW C7  C12 SING Y N 15 
A1IZW N   C12 SING N N 16 
A1IZW C13 N   SING N N 17 
A1IZW C13 N1  DOUB Y N 18 
A1IZW N1  C14 SING Y N 19 
A1IZW N2  C14 SING N N 20 
A1IZW C15 N2  SING N N 21 
A1IZW C15 C16 SING N N 22 
A1IZW C16 C17 SING N N 23 
A1IZW C17 N3  SING N N 24 
A1IZW N3  C18 SING N N 25 
A1IZW C18 C15 SING N N 26 
A1IZW C19 N3  SING N N 27 
A1IZW C19 C20 DOUB Y N 28 
A1IZW C20 C21 SING Y N 29 
A1IZW C21 C22 DOUB Y N 30 
A1IZW C22 N4  SING Y N 31 
A1IZW N4  N5  DOUB Y N 32 
A1IZW N5  C19 SING Y N 33 
A1IZW C14 C23 DOUB Y N 34 
A1IZW C23 C24 SING Y N 35 
A1IZW C24 C25 DOUB Y N 36 
A1IZW C25 C26 SING Y N 37 
A1IZW C26 C27 DOUB Y N 38 
A1IZW C27 C28 SING Y N 39 
A1IZW C23 C28 SING Y N 40 
A1IZW C28 N6  DOUB Y N 41 
A1IZW N6  C13 SING Y N 42 
A1IZW C9  C29 SING N N 43 
A1IZW C29 O1  DOUB N N 44 
A1IZW O2  C29 SING N N 45 
A1IZW C2  H4  SING N N 46 
A1IZW C3  H5  SING N N 47 
A1IZW C8  H8  SING N N 48 
A1IZW C10 H9  SING N N 49 
A1IZW C11 H10 SING N N 50 
A1IZW C15 H   SING N N 51 
A1IZW C16 H14 SING N N 52 
A1IZW C16 H13 SING N N 53 
A1IZW C20 H19 SING N N 54 
A1IZW C21 H20 SING N N 55 
A1IZW C22 H21 SING N N 56 
A1IZW C24 H22 SING N N 57 
A1IZW C27 H25 SING N N 58 
A1IZW O2  H26 SING N N 59 
A1IZW C4  H6  SING N N 60 
A1IZW C6  H7  SING N N 61 
A1IZW C   H1  SING N N 62 
A1IZW C   H2  SING N N 63 
A1IZW C   H3  SING N N 64 
A1IZW N   H11 SING N N 65 
A1IZW C26 H24 SING N N 66 
A1IZW C25 H23 SING N N 67 
A1IZW N2  H12 SING N N 68 
A1IZW C18 H18 SING N N 69 
A1IZW C18 H17 SING N N 70 
A1IZW C17 H16 SING N N 71 
A1IZW C17 H15 SING N N 72 
# 
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 
A1IZW InChI            InChI                1.06  "InChI=1S/C30H27N7O3/c1-40-22-7-4-6-19(16-22)24-17-20(29(38)39)11-12-26(24)34-30-33-25-9-3-2-8-23(25)28(35-30)32-21-13-15-37(18-21)27-10-5-14-31-36-27/h2-12,14,16-17,21H,13,15,18H2,1H3,(H,38,39)(H2,32,33,34,35)/t21-/m0/s1" 
A1IZW InChIKey         InChI                1.06  XNJZVBNFJBRELF-NRFANRHFSA-N                                                                                                                                                                                                    
A1IZW SMILES_CANONICAL CACTVS               3.385 "COc1cccc(c1)c2cc(ccc2Nc3nc(N[C@H]4CCN(C4)c5cccnn5)c6ccccc6n3)C(O)=O"                                                                                                                                                          
A1IZW SMILES           CACTVS               3.385 "COc1cccc(c1)c2cc(ccc2Nc3nc(N[CH]4CCN(C4)c5cccnn5)c6ccccc6n3)C(O)=O"                                                                                                                                                           
A1IZW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cccc(c1)c2cc(ccc2Nc3nc4ccccc4c(n3)N[C@H]5CCN(C5)c6cccnn6)C(=O)O"                                                                                                                                                          
A1IZW SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cccc(c1)c2cc(ccc2Nc3nc4ccccc4c(n3)NC5CCN(C5)c6cccnn6)C(=O)O"                                                                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1IZW 
_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-methoxyphenyl)-4-[[4-[[(3~{S})-1-pyridazin-3-ylpyrrolidin-3-yl]amino]quinazolin-2-yl]amino]benzoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IZW "Create component" 2025-01-27 PDBE 
A1IZW "Initial release"  2025-11-12 RCSB 
# 
