data_A1AQY
# 
_chem_comp.id                                    A1AQY 
_chem_comp.name                                  "N-{(1R,2P)-6-chloro-5-[(5-chloro-3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]-4-fluorocyclohexa-2,3,5-trien-1-yl}-3-fluoroazetidine-1-sulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H15 Cl2 F2 N5 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-08 
_chem_comp.pdbx_modified_date                    2025-05-09 
_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                        490.311 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AQY 
_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        9BP8 
_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 
A1AQY C18 C1  C  0 1 Y N N N N N -50.250 13.619 22.300 -0.814 -0.111 -1.860 C18 A1AQY 1  
A1AQY C14 C2  C  0 1 Y N N N N N -48.189 14.097 21.020 -0.068 -0.152 0.424  C14 A1AQY 2  
A1AQY C13 C3  C  0 1 N N N N N N -39.719 14.246 22.872 7.540  1.234  -1.192 C13 A1AQY 3  
A1AQY C17 C4  C  0 1 Y N N N N N -50.908 13.116 21.136 -1.951 0.578  -1.478 C17 A1AQY 4  
A1AQY C16 C5  C  0 1 Y N N N N N -50.155 13.097 19.948 -2.151 0.904  -0.143 C16 A1AQY 5  
A1AQY C15 C6  C  0 1 Y N N N N N -48.832 13.569 19.883 -1.208 0.539  0.809  C15 A1AQY 6  
A1AQY C10 C7  C  0 1 N N N N N N -42.062 14.492 22.178 5.310  0.741  -0.339 C10 A1AQY 7  
A1AQY C8  C8  C  0 1 N N N N N N -41.379 12.535 23.433 6.838  -1.032 -0.611 C8  A1AQY 8  
A1AQY C5  C9  C  0 1 Y N N N N N -45.990 12.680 22.229 2.582  -2.205 1.030  C5  A1AQY 9  
A1AQY C6  C10 C  0 1 Y N N N N N -44.906 12.042 22.837 3.840  -2.572 0.645  C6  A1AQY 10 
A1AQY C1  C11 C  0 1 Y N N N N N -43.633 12.641 22.811 4.740  -1.604 0.194  C1  A1AQY 11 
A1AQY C4  C12 C  0 1 Y N N N N N -45.783 13.932 21.583 2.177  -0.872 0.980  C4  A1AQY 12 
A1AQY C19 C13 C  0 1 Y N N N N N -48.927 14.105 22.214 0.127  -0.477 -0.915 C19 A1AQY 13 
A1AQY C2  C14 C  0 1 Y N N N N N -43.412 13.896 22.173 4.337  -0.251 0.141  C2  A1AQY 14 
A1AQY C3  C15 C  0 1 Y N N N N N -44.519 14.502 21.570 3.050  0.109  0.537  C3  A1AQY 15 
A1AQY C24 C16 C  0 1 N N N N N N -51.226 9.263  18.862 -5.849 -1.046 0.714  C24 A1AQY 16 
A1AQY C25 C17 C  0 1 N N N N N N -52.137 8.403  19.817 -6.070 -2.102 -0.384 C25 A1AQY 17 
A1AQY C26 C18 C  0 1 N N N N N N -52.975 9.687  20.037 -4.809 -1.525 -1.053 C26 A1AQY 18 
A1AQY F20 F1  F  0 1 N N N N N N -48.300 14.558 23.328 1.234  -1.154 -1.291 F20 A1AQY 19 
A1AQY F29 F2  F  0 1 N N N N N N -52.840 7.433  19.172 -5.919 -3.419 0.062  F29 A1AQY 20 
A1AQY N12 N1  N  0 1 N N N N N N -46.861 14.549 20.967 0.884  -0.522 1.380  N12 A1AQY 21 
A1AQY N21 N2  N  0 1 N N N N N N -50.729 12.614 18.779 -3.301 1.601  0.242  N21 A1AQY 22 
A1AQY N23 N3  N  0 1 N N N N N N -51.779 10.450 19.560 -5.102 -0.286 -0.307 N23 A1AQY 23 
A1AQY N7  N4  N  0 1 N N N N N N -42.581 12.009 23.438 6.002  -1.930 -0.187 N7  A1AQY 24 
A1AQY N9  N5  N  0 1 N N N N N N -41.106 13.745 22.827 6.534  0.290  -0.700 N9  A1AQY 25 
A1AQY O11 O1  O  0 1 N N N N N N -41.829 15.582 21.609 5.024  1.922  -0.415 O11 A1AQY 26 
A1AQY O27 O2  O  0 1 N N N N N N -53.191 12.525 19.333 -5.727 2.051  0.181  O27 A1AQY 27 
A1AQY O28 O3  O  0 1 N N N N N N -52.407 11.478 17.307 -4.492 1.482  -1.917 O28 A1AQY 28 
A1AQY S22 S1  S  0 1 N N N N N N -52.093 11.863 18.690 -4.739 1.314  -0.527 S22 A1AQY 29 
A1AQY CL1 CL1 CL 0 0 N N N N N N -44.383 16.045 20.733 2.546  1.770  0.474  CL1 A1AQY 30 
A1AQY CL2 CL2 CL 0 0 N N N N N N -47.973 13.563 18.392 -1.456 0.946  2.479  CL2 A1AQY 31 
A1AQY H1  H1  H  0 1 N N N N N N -39.661 15.213 22.351 8.125  1.611  -0.354 H1  A1AQY 32 
A1AQY H2  H2  H  0 1 N N N N N N -39.410 14.375 23.920 8.199  0.728  -1.897 H2  A1AQY 33 
A1AQY H3  H3  H  0 1 N N N N N N -39.052 13.523 22.379 7.043  2.066  -1.692 H3  A1AQY 34 
A1AQY H4  H4  H  0 1 N N N N N N -40.575 12.003 23.920 7.825  -1.352 -0.909 H4  A1AQY 35 
A1AQY H5  H5  H  0 1 N N N N N N -46.972 12.230 22.249 1.890  -2.958 1.378  H5  A1AQY 36 
A1AQY H6  H6  H  0 1 N N N N N N -45.045 11.090 23.327 4.138  -3.609 0.689  H6  A1AQY 37 
A1AQY H7  H7  H  0 1 N N N N N N -51.480 9.194  17.794 -6.766 -0.557 1.043  H7  A1AQY 38 
A1AQY H8  H8  H  0 1 N N N N N N -50.144 9.111  18.993 -5.233 -1.396 1.542  H8  A1AQY 39 
A1AQY H9  H9  H  0 1 N N N N N N -51.604 8.086  20.725 -6.982 -1.950 -0.962 H9  A1AQY 40 
A1AQY H10 H10 H  0 1 N N N N N N -53.258 9.880  21.082 -3.885 -2.015 -0.745 H10 A1AQY 41 
A1AQY H11 H11 H  0 1 N N N N N N -53.864 9.774  19.395 -4.894 -1.420 -2.134 H11 A1AQY 42 
A1AQY H12 H12 H  0 1 N N N N N N -46.678 15.381 20.444 0.646  -0.536 2.320  H12 A1AQY 43 
A1AQY H13 H13 H  0 1 N N N N N N -50.825 13.410 18.182 -3.256 2.253  0.959  H13 A1AQY 44 
A1AQY H14 H14 H  0 1 N N N N N N -51.930 12.769 21.167 -2.683 0.862  -2.218 H14 A1AQY 45 
A1AQY H16 H16 H  0 1 N N N N N N -50.766 13.628 23.249 -0.663 -0.368 -2.898 H16 A1AQY 46 
# 
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 
A1AQY C1  C2  DOUB Y N 1  
A1AQY C1  C6  SING Y N 2  
A1AQY C2  C3  SING Y N 3  
A1AQY C3  C4  DOUB Y N 4  
A1AQY C4  C5  SING Y N 5  
A1AQY C5  C6  DOUB Y N 6  
A1AQY C14 C15 DOUB Y N 7  
A1AQY C14 C19 SING Y N 8  
A1AQY C15 C16 SING Y N 9  
A1AQY C16 C17 DOUB Y N 10 
A1AQY C17 C18 SING Y N 11 
A1AQY C18 C19 DOUB Y N 12 
A1AQY C1  N7  SING N N 13 
A1AQY C2  C10 SING N N 14 
A1AQY C3  CL1 SING N N 15 
A1AQY C15 CL2 SING N N 16 
A1AQY C4  N12 SING N N 17 
A1AQY C14 N12 SING N N 18 
A1AQY C16 N21 SING N N 19 
A1AQY N7  C8  DOUB N N 20 
A1AQY C8  N9  SING N N 21 
A1AQY C10 N9  SING N N 22 
A1AQY N9  C13 SING N N 23 
A1AQY C10 O11 DOUB N N 24 
A1AQY C19 F20 SING N N 25 
A1AQY N21 S22 SING N N 26 
A1AQY S22 N23 SING N N 27 
A1AQY S22 O27 DOUB N N 28 
A1AQY S22 O28 DOUB N N 29 
A1AQY N23 C24 SING N N 30 
A1AQY N23 C26 SING N N 31 
A1AQY C24 C25 SING N N 32 
A1AQY C25 C26 SING N N 33 
A1AQY C25 F29 SING N N 34 
A1AQY C13 H1  SING N N 35 
A1AQY C13 H2  SING N N 36 
A1AQY C13 H3  SING N N 37 
A1AQY C8  H4  SING N N 38 
A1AQY C5  H5  SING N N 39 
A1AQY C6  H6  SING N N 40 
A1AQY C24 H7  SING N N 41 
A1AQY C24 H8  SING N N 42 
A1AQY C25 H9  SING N N 43 
A1AQY C26 H10 SING N N 44 
A1AQY C26 H11 SING N N 45 
A1AQY N12 H12 SING N N 46 
A1AQY N21 H13 SING N N 47 
A1AQY C17 H14 SING N N 48 
A1AQY C18 H16 SING N N 49 
# 
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 
A1AQY SMILES           ACDLabs              12.01 "O=S(=O)(Nc1ccc(F)c(Nc2ccc3N=CN(C)C(=O)c3c2Cl)c1Cl)N1CC(F)C1"                                                                                          
A1AQY InChI            InChI                1.06  "InChI=1S/C18H15Cl2F2N5O3S/c1-26-8-23-11-4-5-12(15(19)14(11)18(26)28)24-17-10(22)2-3-13(16(17)20)25-31(29,30)27-6-9(21)7-27/h2-5,8-9,24-25H,6-7H2,1H3" 
A1AQY InChIKey         InChI                1.06  SHENFUUACGRLOZ-UHFFFAOYSA-N                                                                                                                            
A1AQY SMILES_CANONICAL CACTVS               3.385 "CN1C=Nc2ccc(Nc3c(F)ccc(N[S](=O)(=O)N4CC(F)C4)c3Cl)c(Cl)c2C1=O"                                                                                        
A1AQY SMILES           CACTVS               3.385 "CN1C=Nc2ccc(Nc3c(F)ccc(N[S](=O)(=O)N4CC(F)C4)c3Cl)c(Cl)c2C1=O"                                                                                        
A1AQY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1C=Nc2ccc(c(c2C1=O)Cl)Nc3c(ccc(c3Cl)NS(=O)(=O)N4CC(C4)F)F"                                                                                          
A1AQY SMILES           "OpenEye OEToolkits" 2.0.7 "CN1C=Nc2ccc(c(c2C1=O)Cl)Nc3c(ccc(c3Cl)NS(=O)(=O)N4CC(C4)F)F"                                                                                          
# 
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 
A1AQY "SYSTEMATIC NAME" ACDLabs              12.01 "N-{2-chloro-3-[(5-chloro-3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]-4-fluorophenyl}-3-fluoroazetidine-1-sulfonamide"                 
A1AQY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[2-chloranyl-3-[(5-chloranyl-3-methyl-4-oxidanylidene-quinazolin-6-yl)amino]-4-fluoranyl-phenyl]-3-fluoranyl-azetidine-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 
A1AQY "Create component" 2024-05-08 RCSB 
A1AQY "Initial release"  2025-05-14 RCSB 
# 
