data_A1AN9
# 
_chem_comp.id                                    A1AN9 
_chem_comp.name                                  "N-{2-chloro-3-[(3,5-dimethyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]-4-fluorophenyl}-3-fluoropropane-1-sulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H19 Cl F2 N4 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-18 
_chem_comp.pdbx_modified_date                    2024-08-09 
_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                        456.894 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AN9 
_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        9BFB 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1AN9 C18 C1  C  0 1 Y N N N N N 47.856 -13.929 -12.665 0.188  0.697  0.594  C18 A1AN9 1  
A1AN9 C14 C2  C  0 1 Y N N N N N 47.788 -13.371 -15.020 -1.080 -0.734 -0.866 C14 A1AN9 2  
A1AN9 C13 C3  C  0 1 Y N N N N N 47.144 -13.860 -13.874 0.054  0.027  -0.618 C13 A1AN9 3  
A1AN9 C17 C4  C  0 1 Y N N N N N 49.207 -13.516 -12.588 -0.808 0.607  1.549  C17 A1AN9 4  
A1AN9 C16 C5  C  0 1 Y N N N N N 49.853 -13.042 -13.756 -1.940 -0.146 1.302  C16 A1AN9 5  
A1AN9 C15 C6  C  0 1 Y N N N N N 49.133 -12.969 -14.972 -2.082 -0.813 0.092  C15 A1AN9 6  
A1AN9 C11 C7  C  0 1 N N N N N N 43.302 -15.610 -14.063 2.653  -1.658 -0.039 C11 A1AN9 7  
A1AN9 C10 C8  C  0 1 N N N N N N 41.004 -14.193 -12.691 5.333  -0.718 0.689  C10 A1AN9 8  
A1AN9 C8  C9  C  0 1 N N N N N N 40.390 -12.249 -11.402 6.915  1.023  0.553  C8  A1AN9 9  
A1AN9 C22 C10 C  0 1 N N N N N N 51.298 -10.465 -15.385 -4.996 0.519  -0.087 C22 A1AN9 10 
A1AN9 C5  C11 C  0 1 Y N N N N N 44.997 -12.446 -12.633 2.805  1.791  -1.615 C5  A1AN9 11 
A1AN9 C6  C12 C  0 1 Y N N N N N 43.920 -11.800 -11.991 4.055  2.220  -1.271 C6  A1AN9 12 
A1AN9 C1  C13 C  0 1 Y N N N N N 42.637 -12.386 -12.026 4.890  1.396  -0.512 C1  A1AN9 13 
A1AN9 C4  C14 C  0 1 Y N N N N N 44.766 -13.681 -13.290 2.345  0.535  -1.219 C4  A1AN9 14 
A1AN9 C2  C15 C  0 1 Y N N N N N 42.411 -13.619 -12.690 4.428  0.123  -0.108 C2  A1AN9 15 
A1AN9 C3  C16 C  0 1 Y N N N N N 43.486 -14.268 -13.332 3.151  -0.302 -0.467 C3  A1AN9 16 
A1AN9 C23 C17 C  0 1 N N N N N N 50.585 -9.348  -16.159 -6.320 1.028  0.486  C23 A1AN9 17 
A1AN9 C24 C18 C  0 1 N N N N N N 50.747 -7.998  -15.454 -6.593 2.440  -0.039 C24 A1AN9 18 
A1AN9 C29 C19 C  0 1 N N N N N N 38.676 -13.941 -11.982 7.495  -1.010 1.777  C29 A1AN9 19 
A1AN9 F19 F1  F  0 1 N N N N N N 47.199 -14.387 -11.589 1.294  1.434  0.839  F19 A1AN9 20 
A1AN9 F25 F2  F  0 1 N N N N N N 52.036 -7.774  -15.214 -7.804 2.905  0.485  F25 A1AN9 21 
A1AN9 N12 N1  N  0 1 N N N N N N 45.826 -14.294 -13.928 1.061  0.119  -1.584 N12 A1AN9 22 
A1AN9 N20 N2  N  0 1 N N N N N N 49.719 -12.511 -16.133 -3.227 -1.579 -0.155 N20 A1AN9 23 
A1AN9 N7  N3  N  0 1 N N N N N N 41.582 -11.730 -11.389 6.138  1.788  -0.152 N7  A1AN9 24 
A1AN9 N9  N4  N  0 1 N N N N N N 40.070 -13.436 -12.025 6.554  -0.214 0.985  N9  A1AN9 25 
A1AN9 O26 O1  O  0 1 N N N N N N 51.591 -11.744 -17.695 -4.399 -1.124 1.929  O26 A1AN9 26 
A1AN9 O27 O2  O  0 1 N N N N N N 52.185 -12.955 -15.609 -5.605 -2.078 -0.009 O27 A1AN9 27 
A1AN9 O28 O3  O  0 1 N N N N N N 40.660 -15.245 -13.232 4.995  -1.823 1.073  O28 A1AN9 28 
A1AN9 S21 S1  S  0 1 N N N N N N 51.254 -12.060 -16.292 -4.672 -1.154 0.535  S21 A1AN9 29 
A1AN9 CL1 CL1 CL 0 0 N N N N N N 46.909 -13.307 -16.500 -1.255 -1.567 -2.378 CL1 A1AN9 30 
A1AN9 H1  H1  H  0 1 N N N N N N 49.740 -13.562 -11.650 -0.700 1.124  2.491  H1  A1AN9 31 
A1AN9 H2  H2  H  0 1 N N N N N N 50.889 -12.738 -13.719 -2.716 -0.215 2.050  H2  A1AN9 32 
A1AN9 H3  H3  H  0 1 N N N N N N 43.468 -16.438 -13.358 3.000  -2.412 -0.746 H3  A1AN9 33 
A1AN9 H4  H4  H  0 1 N N N N N N 42.280 -15.671 -14.465 3.035  -1.889 0.955  H4  A1AN9 34 
A1AN9 H5  H5  H  0 1 N N N N N N 44.026 -15.680 -14.888 1.563  -1.654 -0.018 H5  A1AN9 35 
A1AN9 H6  H6  H  0 1 N N N N N N 39.601 -11.716 -10.892 7.898  1.389  0.810  H6  A1AN9 36 
A1AN9 H7  H7  H  0 1 N N N N N N 50.803 -10.595 -14.412 -5.055 0.497  -1.175 H7  A1AN9 37 
A1AN9 H8  H8  H  0 1 N N N N N N 52.347 -10.175 -15.227 -4.188 1.183  0.219  H8  A1AN9 38 
A1AN9 H9  H9  H  0 1 N N N N N N 45.983 -12.006 -12.624 2.164  2.433  -2.202 H9  A1AN9 39 
A1AN9 H10 H10 H  0 1 N N N N N N 44.076 -10.863 -11.476 4.398  3.195  -1.586 H10 A1AN9 40 
A1AN9 H11 H11 H  0 1 N N N N N N 49.514 -9.589  -16.232 -7.128 0.364  0.180  H11 A1AN9 41 
A1AN9 H12 H12 H  0 1 N N N N N N 51.015 -9.280  -17.169 -6.260 1.051  1.574  H12 A1AN9 42 
A1AN9 H13 H13 H  0 1 N N N N N N 50.350 -7.199  -16.097 -5.785 3.104  0.268  H13 A1AN9 43 
A1AN9 H14 H14 H  0 1 N N N N N N 50.194 -8.012  -14.503 -6.652 2.417  -1.127 H14 A1AN9 44 
A1AN9 H15 H15 H  0 1 N N N N N N 38.047 -13.235 -11.420 8.107  -1.618 1.111  H15 A1AN9 45 
A1AN9 H16 H16 H  0 1 N N N N N N 38.290 -14.039 -13.007 8.138  -0.344 2.354  H16 A1AN9 46 
A1AN9 H17 H17 H  0 1 N N N N N N 38.657 -14.923 -11.487 6.942  -1.658 2.456  H17 A1AN9 47 
A1AN9 H18 H18 H  0 1 N N N N N N 45.630 -15.112 -14.469 0.869  -0.106 -2.508 H18 A1AN9 48 
A1AN9 H19 H19 H  0 1 N N N N N N 49.180 -11.713 -16.404 -3.175 -2.358 -0.730 H19 A1AN9 49 
# 
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 
A1AN9 O26 S21 DOUB N N 1  
A1AN9 CL1 C14 SING N N 2  
A1AN9 S21 N20 SING N N 3  
A1AN9 S21 O27 DOUB N N 4  
A1AN9 S21 C22 SING N N 5  
A1AN9 C23 C24 SING N N 6  
A1AN9 C23 C22 SING N N 7  
A1AN9 N20 C15 SING N N 8  
A1AN9 C24 F25 SING N N 9  
A1AN9 C14 C15 DOUB Y N 10 
A1AN9 C14 C13 SING Y N 11 
A1AN9 C15 C16 SING Y N 12 
A1AN9 C11 C3  SING N N 13 
A1AN9 N12 C13 SING N N 14 
A1AN9 N12 C4  SING N N 15 
A1AN9 C13 C18 DOUB Y N 16 
A1AN9 C16 C17 DOUB Y N 17 
A1AN9 C3  C4  DOUB Y N 18 
A1AN9 C3  C2  SING Y N 19 
A1AN9 C4  C5  SING Y N 20 
A1AN9 O28 C10 DOUB N N 21 
A1AN9 C10 C2  SING N N 22 
A1AN9 C10 N9  SING N N 23 
A1AN9 C2  C1  DOUB Y N 24 
A1AN9 C18 C17 SING Y N 25 
A1AN9 C18 F19 SING N N 26 
A1AN9 C5  C6  DOUB Y N 27 
A1AN9 C1  C6  SING Y N 28 
A1AN9 C1  N7  SING N N 29 
A1AN9 N9  C29 SING N N 30 
A1AN9 N9  C8  SING N N 31 
A1AN9 C8  N7  DOUB N N 32 
A1AN9 C17 H1  SING N N 33 
A1AN9 C16 H2  SING N N 34 
A1AN9 C11 H3  SING N N 35 
A1AN9 C11 H4  SING N N 36 
A1AN9 C11 H5  SING N N 37 
A1AN9 C8  H6  SING N N 38 
A1AN9 C22 H7  SING N N 39 
A1AN9 C22 H8  SING N N 40 
A1AN9 C5  H9  SING N N 41 
A1AN9 C6  H10 SING N N 42 
A1AN9 C23 H11 SING N N 43 
A1AN9 C23 H12 SING N N 44 
A1AN9 C24 H13 SING N N 45 
A1AN9 C24 H14 SING N N 46 
A1AN9 C29 H15 SING N N 47 
A1AN9 C29 H16 SING N N 48 
A1AN9 C29 H17 SING N N 49 
A1AN9 N12 H18 SING N N 50 
A1AN9 N20 H19 SING N N 51 
# 
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 
A1AN9 SMILES           ACDLabs              12.01 "FCCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3N=CN(C)C(=O)c3c2C)c1Cl"                                                                                            
A1AN9 InChI            InChI                1.06  "InChI=1S/C19H19ClF2N4O3S/c1-11-13(6-7-14-16(11)19(27)26(2)10-23-14)24-18-12(22)4-5-15(17(18)20)25-30(28,29)9-3-8-21/h4-7,10,24-25H,3,8-9H2,1-2H3" 
A1AN9 InChIKey         InChI                1.06  VVLVISDSGRHLMB-UHFFFAOYSA-N                                                                                                                        
A1AN9 SMILES_CANONICAL CACTVS               3.385 "CN1C=Nc2ccc(Nc3c(F)ccc(N[S](=O)(=O)CCCF)c3Cl)c(C)c2C1=O"                                                                                          
A1AN9 SMILES           CACTVS               3.385 "CN1C=Nc2ccc(Nc3c(F)ccc(N[S](=O)(=O)CCCF)c3Cl)c(C)c2C1=O"                                                                                          
A1AN9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(ccc2c1C(=O)N(C=N2)C)Nc3c(ccc(c3Cl)NS(=O)(=O)CCCF)F"                                                                                          
A1AN9 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(ccc2c1C(=O)N(C=N2)C)Nc3c(ccc(c3Cl)NS(=O)(=O)CCCF)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 
A1AN9 "SYSTEMATIC NAME" ACDLabs              12.01 "N-{2-chloro-3-[(3,5-dimethyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]-4-fluorophenyl}-3-fluoropropane-1-sulfonamide"              
A1AN9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[2-chloranyl-3-[(3,5-dimethyl-4-oxidanylidene-quinazolin-6-yl)amino]-4-fluoranyl-phenyl]-3-fluoranyl-propane-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 
A1AN9 "Create component" 2024-04-18 RCSB 
A1AN9 "Initial release"  2024-08-14 RCSB 
# 
