data_A1A04
# 
_chem_comp.id                                    A1A04 
_chem_comp.name                                  "(4P)-4-{(4M)-4-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]quinazolin-6-yl}pyridin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H23 F N6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-05 
_chem_comp.pdbx_modified_date                    2025-10-17 
_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                        414.478 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A04 
_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        9CY5 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1A04 C1  C1  C 0 1 N N N N N N 17.675 9.705  5.305  7.193  -2.810 -0.426 C1  A1A04 1  
A1A04 N1  N1  N 0 1 N N N N N N 16.826 8.845  6.131  5.905  -2.108 -0.500 N1  A1A04 2  
A1A04 C2  C2  C 0 1 N N N N N N 15.466 9.358  6.142  6.077  -0.747 -1.028 C2  A1A04 3  
A1A04 C3  C3  C 0 1 N N N N N N 14.542 8.561  7.038  4.707  -0.079 -1.165 C3  A1A04 4  
A1A04 N2  N2  N 0 1 N N N N N N 15.159 7.944  8.235  4.045  -0.052 0.147  N2  A1A04 5  
A1A04 C4  C4  C 0 1 Y N N N N N 14.308 7.470  9.267  2.822  0.615  0.076  C4  A1A04 6  
A1A04 C5  C5  C 0 1 Y N N N N N 13.179 8.187  9.689  1.824  0.145  -0.770 C5  A1A04 7  
A1A04 C6  C6  C 0 1 Y N N N N N 12.338 7.718  10.678 0.615  0.801  -0.842 C6  A1A04 8  
A1A04 C7  C7  C 0 1 Y N N N N N 12.578 6.507  11.293 0.391  1.940  -0.065 C7  A1A04 9  
A1A04 C8  C8  C 0 1 Y N N N N N 11.617 6.012  12.297 -0.905 2.645  -0.141 C8  A1A04 10 
A1A04 N3  N3  N 0 1 Y N N N N N 10.347 6.116  11.943 -0.958 3.970  -0.220 N3  A1A04 11 
A1A04 C9  C9  C 0 1 Y N N N N N 9.420  5.661  12.811 -2.113 4.611  -0.288 C9  A1A04 12 
A1A04 N4  N4  N 0 1 Y N N N N N 9.626  5.069  13.968 -3.273 3.999  -0.282 N4  A1A04 13 
A1A04 C10 C10 C 0 1 Y N N N N N 10.945 4.962  14.361 -3.338 2.662  -0.205 C10 A1A04 14 
A1A04 C11 C11 C 0 1 Y N N N N N 11.240 4.389  15.611 -4.564 1.981  -0.197 C11 A1A04 15 
A1A04 C12 C12 C 0 1 Y N N N N N 12.530 4.287  16.023 -4.585 0.623  -0.117 C12 A1A04 16 
A1A04 C13 C13 C 0 1 Y N N N N N 13.606 4.770  15.234 -3.393 -0.112 -0.042 C13 A1A04 17 
A1A04 C14 C14 C 0 1 Y N N N N N 15.011 4.705  15.717 -3.446 -1.592 0.044  C14 A1A04 18 
A1A04 C15 C15 C 0 1 Y N N N N N 16.054 5.063  14.892 -2.271 -2.349 0.125  C15 A1A04 19 
A1A04 C16 C16 C 0 1 Y N N N N N 17.345 4.990  15.356 -2.360 -3.722 0.205  C16 A1A04 20 
A1A04 N5  N5  N 0 1 Y N N N N N 17.667 4.625  16.599 -3.533 -4.328 0.205  N5  A1A04 21 
A1A04 C17 C17 C 0 1 Y N N N N N 16.641 4.321  17.429 -4.670 -3.653 0.129  C17 A1A04 22 
A1A04 N6  N6  N 0 1 N N N N N N 16.975 3.987  18.675 -5.879 -4.339 0.133  N6  A1A04 23 
A1A04 C18 C18 C 0 1 Y N N N N N 15.310 4.371  17.029 -4.667 -2.266 0.052  C18 A1A04 24 
A1A04 C19 C19 C 0 1 Y N N N N N 13.314 5.304  14.001 -2.167 0.533  -0.049 C19 A1A04 25 
A1A04 C20 C20 C 0 1 Y N N N N N 12.001 5.430  13.546 -2.128 1.926  -0.137 C20 A1A04 26 
A1A04 C21 C21 C 0 1 Y N N N N N 13.665 5.742  10.858 1.396  2.411  0.785  C21 A1A04 27 
A1A04 C22 C22 C 0 1 Y N N N N N 14.484 6.216  9.857  2.602  1.747  0.858  C22 A1A04 28 
A1A04 F1  F1  F 0 1 N N N N N N 15.532 5.428  9.465  3.572  2.198  1.683  F1  A1A04 29 
A1A04 C23 C23 C 0 1 N N N N N N 16.608 7.757  8.307  3.873  -1.413 0.675  C23 A1A04 30 
A1A04 C24 C24 C 0 1 N N N N N N 17.338 8.792  7.495  5.243  -2.081 0.812  C24 A1A04 31 
A1A04 H1  H1  H 0 1 N N N N N N 18.702 9.312  5.301  7.868  -2.263 0.232  H1  A1A04 32 
A1A04 H2  H2  H 0 1 N N N N N N 17.286 9.725  4.276  7.037  -3.815 -0.032 H2  A1A04 33 
A1A04 H3  H3  H 0 1 N N N N N N 17.675 10.725 5.717  7.630  -2.875 -1.422 H3  A1A04 34 
A1A04 H5  H5  H 0 1 N N N N N N 15.487 10.399 6.497  6.698  -0.168 -0.345 H5  A1A04 35 
A1A04 H6  H6  H 0 1 N N N N N N 15.071 9.328  5.116  6.558  -0.794 -2.005 H6  A1A04 36 
A1A04 H7  H7  H 0 1 N N N N N N 13.745 9.236  7.382  4.834  0.941  -1.529 H7  A1A04 37 
A1A04 H8  H8  H 0 1 N N N N N N 14.103 7.754  6.433  4.096  -0.643 -1.869 H8  A1A04 38 
A1A04 H9  H9  H 0 1 N N N N N N 12.960 9.137  9.225  1.997  -0.735 -1.371 H9  A1A04 39 
A1A04 H10 H10 H 0 1 N N N N N N 11.482 8.306  10.974 -0.160 0.436  -1.500 H10 A1A04 40 
A1A04 H11 H11 H 0 1 N N N N N N 8.388  5.799  12.523 -2.100 5.689  -0.351 H11 A1A04 41 
A1A04 H12 H12 H 0 1 N N N N N N 10.441 4.030  16.243 -5.490 2.534  -0.253 H12 A1A04 42 
A1A04 H13 H13 H 0 1 N N N N N N 12.743 3.826  16.976 -5.532 0.105  -0.111 H13 A1A04 43 
A1A04 H14 H14 H 0 1 N N N N N N 15.858 5.400  13.885 -1.306 -1.863 0.126  H14 A1A04 44 
A1A04 H15 H15 H 0 1 N N N N N N 18.145 5.242  14.676 -1.457 -4.311 0.267  H15 A1A04 45 
A1A04 H16 H16 H 0 1 N N N N N N 17.969 4.023  18.775 -5.887 -5.307 0.191  H16 A1A04 46 
A1A04 H17 H17 H 0 1 N N N N N N 16.552 4.627  19.316 -6.715 -3.849 0.078  H17 A1A04 47 
A1A04 H18 H18 H 0 1 N N N N N N 14.519 4.152  17.731 -5.596 -1.717 -0.005 H18 A1A04 48 
A1A04 H19 H19 H 0 1 N N N N N N 14.123 5.635  13.367 -1.251 -0.036 0.009  H19 A1A04 49 
A1A04 H20 H20 H 0 1 N N N N N N 13.862 4.780  11.307 1.226  3.291  1.387  H20 A1A04 50 
A1A04 H21 H21 H 0 1 N N N N N N 16.859 6.758  7.922  3.392  -1.366 1.652  H21 A1A04 51 
A1A04 H22 H22 H 0 1 N N N N N N 16.927 7.836  9.357  3.252  -1.992 -0.008 H22 A1A04 52 
A1A04 H23 H23 H 0 1 N N N N N N 18.408 8.538  7.468  5.116  -3.101 1.175  H23 A1A04 53 
A1A04 H24 H24 H 0 1 N N N N N N 17.207 9.777  7.967  5.854  -1.517 1.516  H24 A1A04 54 
# 
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 
A1A04 C1  N1  SING N N 1  
A1A04 N1  C2  SING N N 2  
A1A04 N1  C24 SING N N 3  
A1A04 C2  C3  SING N N 4  
A1A04 C3  N2  SING N N 5  
A1A04 C24 C23 SING N N 6  
A1A04 N2  C23 SING N N 7  
A1A04 N2  C4  SING N N 8  
A1A04 C4  C5  DOUB Y N 9  
A1A04 C4  C22 SING Y N 10 
A1A04 F1  C22 SING N N 11 
A1A04 C5  C6  SING Y N 12 
A1A04 C22 C21 DOUB Y N 13 
A1A04 C6  C7  DOUB Y N 14 
A1A04 C21 C7  SING Y N 15 
A1A04 C7  C8  SING N N 16 
A1A04 N3  C8  DOUB Y N 17 
A1A04 N3  C9  SING Y N 18 
A1A04 C8  C20 SING Y N 19 
A1A04 C9  N4  DOUB Y N 20 
A1A04 C20 C19 DOUB Y N 21 
A1A04 C20 C10 SING Y N 22 
A1A04 N4  C10 SING Y N 23 
A1A04 C19 C13 SING Y N 24 
A1A04 C10 C11 DOUB Y N 25 
A1A04 C15 C16 DOUB Y N 26 
A1A04 C15 C14 SING Y N 27 
A1A04 C13 C14 SING N N 28 
A1A04 C13 C12 DOUB Y N 29 
A1A04 C16 N5  SING Y N 30 
A1A04 C11 C12 SING Y N 31 
A1A04 C14 C18 DOUB Y N 32 
A1A04 N5  C17 DOUB Y N 33 
A1A04 C18 C17 SING Y N 34 
A1A04 C17 N6  SING N N 35 
A1A04 C1  H1  SING N N 36 
A1A04 C1  H2  SING N N 37 
A1A04 C1  H3  SING N N 38 
A1A04 C2  H5  SING N N 39 
A1A04 C2  H6  SING N N 40 
A1A04 C3  H7  SING N N 41 
A1A04 C3  H8  SING N N 42 
A1A04 C5  H9  SING N N 43 
A1A04 C6  H10 SING N N 44 
A1A04 C9  H11 SING N N 45 
A1A04 C11 H12 SING N N 46 
A1A04 C12 H13 SING N N 47 
A1A04 C15 H14 SING N N 48 
A1A04 C16 H15 SING N N 49 
A1A04 N6  H16 SING N N 50 
A1A04 N6  H17 SING N N 51 
A1A04 C18 H18 SING N N 52 
A1A04 C19 H19 SING N N 53 
A1A04 C21 H20 SING N N 54 
A1A04 C23 H21 SING N N 55 
A1A04 C23 H22 SING N N 56 
A1A04 C24 H23 SING N N 57 
A1A04 C24 H24 SING N N 58 
# 
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 
A1A04 SMILES           ACDLabs              12.01 "CN1CCN(CC1)c1ccc(cc1F)c1ncnc2ccc(cc21)c1ccnc(N)c1"                                                                                                        
A1A04 InChI            InChI                1.06  "InChI=1S/C24H23FN6/c1-30-8-10-31(11-9-30)22-5-3-18(13-20(22)25)24-19-12-16(2-4-21(19)28-15-29-24)17-6-7-27-23(26)14-17/h2-7,12-15H,8-11H2,1H3,(H2,26,27)" 
A1A04 InChIKey         InChI                1.06  IRBNSGDBRRBWDJ-UHFFFAOYSA-N                                                                                                                                
A1A04 SMILES_CANONICAL CACTVS               3.385 "CN1CCN(CC1)c2ccc(cc2F)c3ncnc4ccc(cc34)c5ccnc(N)c5"                                                                                                        
A1A04 SMILES           CACTVS               3.385 "CN1CCN(CC1)c2ccc(cc2F)c3ncnc4ccc(cc34)c5ccnc(N)c5"                                                                                                        
A1A04 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1CCN(CC1)c2ccc(cc2F)c3c4cc(ccc4ncn3)c5ccnc(c5)N"                                                                                                        
A1A04 SMILES           "OpenEye OEToolkits" 2.0.7 "CN1CCN(CC1)c2ccc(cc2F)c3c4cc(ccc4ncn3)c5ccnc(c5)N"                                                                                                        
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1A04 "SYSTEMATIC NAME" ACDLabs              12.01 "(4P)-4-{(4M)-4-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]quinazolin-6-yl}pyridin-2-amine" 
A1A04 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[4-[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]quinazolin-6-yl]pyridin-2-amine"        
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A04 "Create component" 2024-08-05 RCSB 
A1A04 "Initial release"  2025-10-22 RCSB 
# 
