data_A1IHC
# 
_chem_comp.id                                    A1IHC 
_chem_comp.name                                  "1-[(3~{S})-3-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-methoxy-quinazolin-6-yl]oxypyrrolidin-1-yl]propan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H22 Cl F N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-08 
_chem_comp.pdbx_modified_date                    2025-07-11 
_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                        444.886 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IHC 
_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        9FZR 
_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 
A1IHC C4  C1  C  0 1 N N N N N N -48.335 3.905  19.372 3.588  2.086  0.793  C4  A1IHC 1  
A1IHC C14 C2  C  0 1 Y N N N N N -52.652 -0.126 28.652 -5.220 2.621  -0.416 C14 A1IHC 2  
A1IHC C5  C3  C  0 1 N N N N N N -48.146 2.401  19.433 2.835  0.756  1.047  C5  A1IHC 3  
A1IHC C6  C4  C  0 1 N N S N N N -49.366 1.858  20.269 3.081  -0.000 -0.285 C6  A1IHC 4  
A1IHC C11 C5  C  0 1 Y N N N N N -52.490 0.221  25.916 -2.892 1.123  -0.435 C11 A1IHC 5  
A1IHC C7  C6  C  0 1 Y N N N N N -51.348 0.246  20.336 1.783  -1.983 -0.089 C7  A1IHC 6  
A1IHC C8  C7  C  0 1 Y N N N N N -51.606 0.291  21.677 0.675  -1.193 -0.205 C8  A1IHC 7  
A1IHC C9  C8  C  0 1 Y N N N N N -52.739 -0.380 22.207 -0.597 -1.779 -0.212 C9  A1IHC 8  
A1IHC C10 C9  C  0 1 Y N N N N N -53.105 -0.392 23.596 -1.776 -1.007 -0.330 C10 A1IHC 9  
A1IHC C12 C10 C  0 1 Y N N N N N -52.553 1.324  26.773 -2.968 2.301  -1.168 C12 A1IHC 10 
A1IHC C13 C11 C  0 1 Y N N N N N -52.680 1.147  28.147 -4.131 3.046  -1.157 C13 A1IHC 11 
A1IHC N1  N1  N  0 1 N N N N N N -49.490 4.215  20.238 4.784  1.701  0.021  N1  A1IHC 12 
A1IHC N2  N2  N  0 1 N N N N N N -52.389 0.360  24.507 -1.715 0.367  -0.444 N2  A1IHC 13 
A1IHC C3  C12 C  0 1 N N N N N N -50.154 5.382  20.333 5.937  2.397  -0.039 C3  A1IHC 14 
A1IHC N3  N3  N  0 1 Y N N N N N -54.227 -1.000 23.990 -2.943 -1.639 -0.328 N3  A1IHC 15 
A1IHC C1  C13 C  0 1 N N N N N N -51.001 7.498  19.246 7.474  4.270  0.487  C1  A1IHC 16 
A1IHC C2  C14 C  0 1 N N N N N N -49.850 6.515  19.370 6.079  3.688  0.725  C2  A1IHC 17 
A1IHC O1  O1  O  0 1 N N N N N N -51.003 5.528  21.228 6.860  1.983  -0.708 O1  A1IHC 18 
A1IHC O2  O2  O  0 1 N N N N N N -50.303 0.873  19.693 3.018  -1.413 -0.083 O2  A1IHC 19 
A1IHC F1  F1  F  0 1 N N N N N N -52.754 -0.340 29.986 -6.357 3.351  -0.408 F1  A1IHC 20 
A1IHC C15 C15 C  0 1 Y N N N N N -52.548 -1.228 27.841 -5.149 1.444  0.312  C15 A1IHC 21 
A1IHC CL1 CL1 CL 0 0 N N N N N N -52.534 -2.807 28.551 -6.519 0.909  1.234  CL1 A1IHC 22 
A1IHC C16 C16 C  0 1 Y N N N N N -52.463 -1.068 26.465 -3.987 0.695  0.303  C16 A1IHC 23 
A1IHC C17 C17 C  0 1 Y N N N N N -54.947 -1.661 23.058 -3.016 -2.955 -0.219 C17 A1IHC 24 
A1IHC N4  N4  N  0 1 Y N N N N N -54.698 -1.794 21.776 -1.957 -3.722 -0.107 N4  A1IHC 25 
A1IHC C18 C18 C  0 1 Y N N N N N -53.572 -1.124 21.333 -0.727 -3.186 -0.098 C18 A1IHC 26 
A1IHC C19 C19 C  0 1 Y N N N N N -53.267 -1.171 19.954 0.423  -3.976 0.020  C19 A1IHC 27 
A1IHC C20 C20 C  0 1 Y N N N N N -52.205 -0.471 19.463 1.662  -3.375 0.030  C20 A1IHC 28 
A1IHC O3  O3  O  0 1 N N N N N N -51.832 -0.456 18.154 2.779  -4.140 0.144  O3  A1IHC 29 
A1IHC C21 C21 C  0 1 N N N N N N -52.480 -1.381 17.260 2.590  -5.552 0.249  C21 A1IHC 30 
A1IHC C22 C22 C  0 1 N N N N N N -49.850 3.062  21.079 4.511  0.433  -0.670 C22 A1IHC 31 
A1IHC H1  H1  H  0 1 N N N N N N -47.434 4.417  19.741 2.967  2.769  0.213  H1  A1IHC 32 
A1IHC H2  H2  H  0 1 N N N N N N -48.539 4.221  18.338 3.878  2.545  1.738  H2  A1IHC 33 
A1IHC H3  H3  H  0 1 N N N N N N -48.152 1.971  18.420 3.270  0.216  1.888  H3  A1IHC 34 
A1IHC H4  H4  H  0 1 N N N N N N -47.197 2.152  19.931 1.772  0.934  1.205  H4  A1IHC 35 
A1IHC H5  H5  H  0 1 N N N N N N -48.852 1.264  21.039 2.365  0.314  -1.045 H5  A1IHC 36 
A1IHC H6  H6  H  0 1 N N N N N N -50.947 0.838  22.335 0.779  -0.122 -0.291 H6  A1IHC 37 
A1IHC H7  H7  H  0 1 N N N N N N -52.503 2.323  26.365 -2.117 2.636  -1.742 H7  A1IHC 38 
A1IHC H8  H8  H  0 1 N N N N N N -52.798 1.997  28.803 -4.190 3.962  -1.727 H8  A1IHC 39 
A1IHC H9  H9  H  0 1 N N N N N N -51.757 1.048  24.150 -0.855 0.809  -0.532 H9  A1IHC 40 
A1IHC H10 H10 H  0 1 N N N N N N -50.728 8.295  18.539 8.227  3.561  0.829  H10 A1IHC 41 
A1IHC H11 H11 H  0 1 N N N N N N -51.894 6.972  18.879 7.611  4.461  -0.577 H11 A1IHC 42 
A1IHC H12 H12 H  0 1 N N N N N N -51.214 7.939  20.231 7.577  5.204  1.040  H12 A1IHC 43 
A1IHC H13 H13 H  0 1 N N N N N N -49.642 6.088  18.378 5.326  4.397  0.383  H13 A1IHC 44 
A1IHC H14 H14 H  0 1 N N N N N N -48.962 7.055  19.730 5.942  3.497  1.790  H14 A1IHC 45 
A1IHC H15 H15 H  0 1 N N N N N N -52.377 -1.931 25.822 -3.930 -0.220 0.874  H15 A1IHC 46 
A1IHC H16 H16 H  0 1 N N N N N N -55.845 -2.143 23.414 -3.991 -3.420 -0.222 H16 A1IHC 47 
A1IHC H17 H17 H  0 1 N N N N N N -53.877 -1.763 19.287 0.338  -5.049 0.108  H17 A1IHC 48 
A1IHC H18 H18 H  0 1 N N N N N N -52.078 -1.253 16.244 3.559  -6.043 0.334  H18 A1IHC 49 
A1IHC H19 H19 H  0 1 N N N N N N -52.295 -2.410 17.600 1.992  -5.774 1.133  H19 A1IHC 50 
A1IHC H20 H20 H  0 1 N N N N N N -53.563 -1.187 17.253 2.075  -5.918 -0.639 H20 A1IHC 51 
A1IHC H21 H21 H  0 1 N N N N N N -49.339 3.111  22.052 5.227  -0.325 -0.351 H21 A1IHC 52 
A1IHC H22 H22 H  0 1 N N N N N N -50.938 3.017  21.238 4.577  0.577  -1.749 H22 A1IHC 53 
# 
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 
A1IHC C21 O3  SING N N 1  
A1IHC O3  C20 SING N N 2  
A1IHC C1  C2  SING N N 3  
A1IHC C2  C3  SING N N 4  
A1IHC C4  C5  SING N N 5  
A1IHC C4  N1  SING N N 6  
A1IHC C5  C6  SING N N 7  
A1IHC C20 C19 DOUB Y N 8  
A1IHC C20 C7  SING Y N 9  
A1IHC O2  C6  SING N N 10 
A1IHC O2  C7  SING N N 11 
A1IHC C19 C18 SING Y N 12 
A1IHC N1  C3  SING N N 13 
A1IHC N1  C22 SING N N 14 
A1IHC C6  C22 SING N N 15 
A1IHC C3  O1  DOUB N N 16 
A1IHC C7  C8  DOUB Y N 17 
A1IHC C18 N4  DOUB Y N 18 
A1IHC C18 C9  SING Y N 19 
A1IHC C8  C9  SING Y N 20 
A1IHC N4  C17 SING Y N 21 
A1IHC C9  C10 DOUB Y N 22 
A1IHC C17 N3  DOUB Y N 23 
A1IHC C10 N3  SING Y N 24 
A1IHC C10 N2  SING N N 25 
A1IHC N2  C11 SING N N 26 
A1IHC C11 C16 DOUB Y N 27 
A1IHC C11 C12 SING Y N 28 
A1IHC C16 C15 SING Y N 29 
A1IHC C12 C13 DOUB Y N 30 
A1IHC C15 CL1 SING N N 31 
A1IHC C15 C14 DOUB Y N 32 
A1IHC C13 C14 SING Y N 33 
A1IHC C14 F1  SING N N 34 
A1IHC C4  H1  SING N N 35 
A1IHC C4  H2  SING N N 36 
A1IHC C5  H3  SING N N 37 
A1IHC C5  H4  SING N N 38 
A1IHC C6  H5  SING N N 39 
A1IHC C8  H6  SING N N 40 
A1IHC C12 H7  SING N N 41 
A1IHC C13 H8  SING N N 42 
A1IHC N2  H9  SING N N 43 
A1IHC C1  H10 SING N N 44 
A1IHC C1  H11 SING N N 45 
A1IHC C1  H12 SING N N 46 
A1IHC C2  H13 SING N N 47 
A1IHC C2  H14 SING N N 48 
A1IHC C16 H15 SING N N 49 
A1IHC C17 H16 SING N N 50 
A1IHC C19 H17 SING N N 51 
A1IHC C21 H18 SING N N 52 
A1IHC C21 H19 SING N N 53 
A1IHC C21 H20 SING N N 54 
A1IHC C22 H21 SING N N 55 
A1IHC C22 H22 SING N N 56 
# 
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 
A1IHC InChI            InChI                1.06  "InChI=1S/C22H22ClFN4O3/c1-3-21(29)28-7-6-14(11-28)31-20-9-15-18(10-19(20)30-2)25-12-26-22(15)27-13-4-5-17(24)16(23)8-13/h4-5,8-10,12,14H,3,6-7,11H2,1-2H3,(H,25,26,27)/t14-/m0/s1" 
A1IHC InChIKey         InChI                1.06  GBUJQSIKHBSPDW-AWEZNQCLSA-N                                                                                                                                                         
A1IHC SMILES_CANONICAL CACTVS               3.385 "CCC(=O)N1CC[C@@H](C1)Oc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC"                                                                                                                          
A1IHC SMILES           CACTVS               3.385 "CCC(=O)N1CC[CH](C1)Oc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC"                                                                                                                            
A1IHC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CC[C@@H](C1)Oc2cc3c(cc2OC)ncnc3Nc4ccc(c(c4)Cl)F"                                                                                                                          
A1IHC SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CCC(C1)Oc2cc3c(cc2OC)ncnc3Nc4ccc(c(c4)Cl)F"                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1IHC 
_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        "1-[(3~{S})-3-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-methoxy-quinazolin-6-yl]oxypyrrolidin-1-yl]propan-1-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IHC "Create component" 2024-07-08 PDBE 
A1IHC "Modify PCM"       2024-09-27 PDBE 
A1IHC "Initial release"  2025-07-16 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IHC 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_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               C1 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
