data_A1CEL
# 
_chem_comp.id                                    A1CEL 
_chem_comp.name                                  "4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl (2R)-2,4-dimethylpiperazine-1-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H23 Cl F N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-29 
_chem_comp.pdbx_modified_date                    2025-12-05 
_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                        459.901 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CEL 
_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        9OU9 
_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 
A1CEL C10  C1  C  0 1 Y N N N N N -54.948 -1.566 22.985 2.794  3.628  -0.239 C10  A1CEL 1  
A1CEL C12  C2  C  0 1 Y N N N N N -53.549 -1.039 21.152 0.565  3.180  0.134  C12  A1CEL 2  
A1CEL C13  C3  C  0 1 Y N N N N N -53.230 -1.108 19.695 -0.759 3.600  0.308  C13  A1CEL 3  
A1CEL C14  C4  C  0 1 Y N N N N N -52.067 -0.454 19.182 -1.745 2.663  0.524  C14  A1CEL 4  
A1CEL C16  C5  C  0 1 N N N N N N -52.197 -1.496 17.061 -3.281 4.473  0.636  C16  A1CEL 5  
A1CEL C17  C6  C  0 1 Y N N N N N -51.252 0.242  20.033 -1.437 1.296  0.571  C17  A1CEL 6  
A1CEL C19  C7  C  0 1 N N N N N N -50.328 2.136  19.014 -3.189 0.055  -0.274 C19  A1CEL 7  
A1CEL C21  C8  C  0 1 N N R N N N -47.780 2.618  18.988 -5.096 -1.138 -1.253 C21  A1CEL 8  
A1CEL C02  C9  C  0 1 Y N N N N N -52.704 -0.636 27.844 5.700  -1.871 -0.084 C02  A1CEL 9  
A1CEL C03  C10 C  0 1 Y N N N N N -52.879 0.517  28.480 6.480  -1.059 -0.888 C03  A1CEL 10 
A1CEL C04  C11 C  0 1 Y N N N N N -52.838 1.684  27.792 5.967  0.125  -1.385 C04  A1CEL 11 
A1CEL C05  C12 C  0 1 Y N N N N N -52.606 1.679  26.327 4.673  0.501  -1.082 C05  A1CEL 12 
A1CEL C06  C13 C  0 1 Y N N N N N -52.425 0.507  25.678 3.886  -0.310 -0.276 C06  A1CEL 13 
A1CEL C08  C14 C  0 1 Y N N N N N -53.086 -0.283 23.359 2.216  1.402  -0.003 C08  A1CEL 14 
A1CEL C22  C15 C  0 1 N N N N N N -47.369 2.499  20.403 -6.475 -0.490 -1.110 C22  A1CEL 15 
A1CEL C23  C16 C  0 1 N N N N N N -46.719 3.561  18.406 -5.239 -2.663 -1.268 C23  A1CEL 16 
A1CEL C25  C17 C  0 1 N N N N N N -46.926 2.766  16.379 -6.038 -4.554 0.016  C25  A1CEL 17 
A1CEL C26  C18 C  0 1 N N N N N N -48.028 4.457  16.970 -4.759 -2.811 1.105  C26  A1CEL 18 
A1CEL C27  C19 C  0 1 N N N N N N -49.290 3.749  17.523 -4.597 -1.291 1.217  C27  A1CEL 19 
A1CEL C29  C20 C  0 1 Y N N N N N -51.567 0.304  21.433 -0.152 0.865  0.403  C29  A1CEL 20 
A1CEL C30  C21 C  0 1 Y N N N N N -52.766 -0.360 21.964 0.869  1.796  0.182  C30  A1CEL 21 
A1CEL C31  C22 C  0 1 Y N N N N N -52.464 -0.642 26.376 4.401  -1.503 0.219  C31  A1CEL 22 
A1CEL F32  F1  F  0 1 N N N N N N -52.278 -1.897 25.732 3.636  -2.298 0.999  F32  A1CEL 23 
A1CEL N07  N1  N  0 1 N N N N N N -52.185 0.482  24.278 2.575  0.070  0.034  N07  A1CEL 24 
A1CEL N09  N2  N  0 1 Y N N N N N -54.144 -0.867 23.822 3.125  2.347  -0.201 N09  A1CEL 25 
A1CEL N11  N3  N  0 1 Y N N N N N -54.668 -1.665 21.676 1.563  4.052  -0.079 N11  A1CEL 26 
A1CEL N20  N4  N  0 1 N N N N N N -49.155 3.084  18.783 -4.252 -0.759 -0.110 N20  A1CEL 27 
A1CEL N24  N5  N  0 1 N N N N N N -46.860 3.784  17.116 -5.724 -3.119 0.042  N24  A1CEL 28 
A1CEL O15  O1  O  0 1 N N N N N N -51.716 -0.496 17.780 -3.031 3.068  0.694  O15  A1CEL 29 
A1CEL O18  O2  O  0 1 N N N N N N -50.117 0.872  19.557 -2.428 0.390  0.785  O18  A1CEL 30 
A1CEL O28  O3  O  0 1 N N N N N N -51.427 2.490  18.700 -2.919 0.485  -1.378 O28  A1CEL 31 
A1CEL CL01 CL1 CL 0 0 N N N N N N -52.761 -2.186 28.693 6.348  -3.357 0.538  CL01 A1CEL 32 
A1CEL H101 H1  H  0 0 N N N N N N -55.829 -2.052 23.378 3.573  4.358  -0.403 H101 A1CEL 33 
A1CEL H131 H2  H  0 0 N N N N N N -53.880 -1.654 19.027 -1.005 4.651  0.274  H131 A1CEL 34 
A1CEL H161 H3  H  0 0 N N N N N N -51.851 -1.400 16.021 -4.345 4.660  0.787  H161 A1CEL 35 
A1CEL H163 H4  H  0 0 N N N N N N -51.844 -2.451 17.478 -2.710 4.977  1.416  H163 A1CEL 36 
A1CEL H162 H5  H  0 0 N N N N N N -53.296 -1.469 17.085 -2.980 4.857  -0.339 H162 A1CEL 37 
A1CEL H211 H6  H  0 0 N N N N N N -47.663 1.637  18.504 -4.629 -0.804 -2.179 H211 A1CEL 38 
A1CEL H031 H7  H  0 0 N N N N N N -53.054 0.525  29.546 7.492  -1.350 -1.128 H031 A1CEL 39 
A1CEL H041 H8  H  0 0 N N N N N N -52.975 2.621  28.312 6.580  0.757  -2.012 H041 A1CEL 40 
A1CEL H051 H9  H  0 0 N N N N N N -52.582 2.610  25.780 4.275  1.427  -1.470 H051 A1CEL 41 
A1CEL H223 H10 H  0 0 N N N N N N -46.329 2.145  20.455 -6.366 0.594  -1.084 H223 A1CEL 42 
A1CEL H221 H11 H  0 0 N N N N N N -47.446 3.482  20.891 -7.098 -0.772 -1.958 H221 A1CEL 43 
A1CEL H222 H12 H  0 0 N N N N N N -48.026 1.782  20.917 -6.942 -0.830 -0.186 H222 A1CEL 44 
A1CEL H232 H13 H  0 0 N N N N N N -46.783 4.524  18.934 -5.950 -2.955 -2.041 H232 A1CEL 45 
A1CEL H231 H14 H  0 0 N N N N N N -45.728 3.115  18.575 -4.269 -3.117 -1.475 H231 A1CEL 46 
A1CEL H252 H15 H  0 0 N N N N N N -47.042 3.078  15.331 -6.401 -4.865 0.996  H252 A1CEL 47 
A1CEL H253 H16 H  0 0 N N N N N N -46.004 2.176  16.485 -6.806 -4.745 -0.733 H253 A1CEL 48 
A1CEL H251 H17 H  0 0 N N N N N N -47.790 2.153  16.677 -5.139 -5.118 -0.234 H251 A1CEL 49 
A1CEL H262 H18 H  0 0 N N N N N N -47.928 5.422  17.489 -3.796 -3.263 0.865  H262 A1CEL 50 
A1CEL H261 H19 H  0 0 N N N N N N -48.184 4.633  15.895 -5.122 -3.209 2.053  H261 A1CEL 51 
A1CEL H272 H20 H  0 0 N N N N N N -50.078 4.509  17.630 -5.532 -0.847 1.558  H272 A1CEL 52 
A1CEL H271 H21 H  0 0 N N N N N N -49.602 2.998  16.782 -3.802 -1.059 1.926  H271 A1CEL 53 
A1CEL H291 H22 H  0 0 N N N N N N -50.915 0.845  22.103 0.076  -0.190 0.441  H291 A1CEL 54 
A1CEL H071 H23 H  0 0 N N N N N N -51.405 0.982  23.902 1.919  -0.603 0.273  H071 A1CEL 55 
# 
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 
A1CEL C02 CL01 SING N N 1  
A1CEL C03 C02  DOUB Y N 2  
A1CEL C04 C03  SING Y N 3  
A1CEL C05 C04  DOUB Y N 4  
A1CEL C06 C05  SING Y N 5  
A1CEL C08 N07  SING N N 6  
A1CEL N09 C08  DOUB Y N 7  
A1CEL C10 N09  SING Y N 8  
A1CEL N11 C10  DOUB Y N 9  
A1CEL C12 N11  SING Y N 10 
A1CEL C13 C12  DOUB Y N 11 
A1CEL C14 C13  SING Y N 12 
A1CEL C16 O15  SING N N 13 
A1CEL O15 C14  SING N N 14 
A1CEL C17 C14  DOUB Y N 15 
A1CEL C19 O18  SING N N 16 
A1CEL C21 N20  SING N N 17 
A1CEL C22 C21  SING N N 18 
A1CEL C23 C21  SING N N 19 
A1CEL N24 C23  SING N N 20 
A1CEL C25 N24  SING N N 21 
A1CEL C26 N24  SING N N 22 
A1CEL C27 C26  SING N N 23 
A1CEL N20 C19  SING N N 24 
A1CEL O28 C19  DOUB N N 25 
A1CEL O18 C17  SING N N 26 
A1CEL C29 C17  SING Y N 27 
A1CEL C30 C29  DOUB Y N 28 
A1CEL N07 C06  SING N N 29 
A1CEL C31 C06  DOUB Y N 30 
A1CEL F32 C31  SING N N 31 
A1CEL C02 C31  SING Y N 32 
A1CEL C08 C30  SING Y N 33 
A1CEL C12 C30  SING Y N 34 
A1CEL N20 C27  SING N N 35 
A1CEL C10 H101 SING N N 36 
A1CEL C13 H131 SING N N 37 
A1CEL C16 H161 SING N N 38 
A1CEL C16 H163 SING N N 39 
A1CEL C16 H162 SING N N 40 
A1CEL C21 H211 SING N N 41 
A1CEL C03 H031 SING N N 42 
A1CEL C04 H041 SING N N 43 
A1CEL C05 H051 SING N N 44 
A1CEL C22 H223 SING N N 45 
A1CEL C22 H221 SING N N 46 
A1CEL C22 H222 SING N N 47 
A1CEL C23 H232 SING N N 48 
A1CEL C23 H231 SING N N 49 
A1CEL C25 H252 SING N N 50 
A1CEL C25 H253 SING N N 51 
A1CEL C25 H251 SING N N 52 
A1CEL C26 H262 SING N N 53 
A1CEL C26 H261 SING N N 54 
A1CEL C27 H272 SING N N 55 
A1CEL C27 H271 SING N N 56 
A1CEL C29 H291 SING N N 57 
A1CEL N07 H071 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 
A1CEL SMILES           ACDLabs              14.52   "CN1CC(C)N(CC1)C(=O)Oc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC"                                                                                                                               
A1CEL InChI            InChI                1.06    "InChI=1S/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/t13-/m1/s1" 
A1CEL InChIKey         InChI                1.06    MXDSJQHFFDGFDK-CYBMUJFWSA-N                                                                                                                                                          
A1CEL SMILES_CANONICAL CACTVS               3.385   "COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N4CCN(C)C[C@H]4C"                                                                                                                             
A1CEL SMILES           CACTVS               3.385   "COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N4CCN(C)C[CH]4C"                                                                                                                              
A1CEL SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@@H]1CN(CCN1C(=O)Oc2cc3c(cc2OC)ncnc3Nc4cccc(c4F)Cl)C"                                                                                                                            
A1CEL SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1CN(CCN1C(=O)Oc2cc3c(cc2OC)ncnc3Nc4cccc(c4F)Cl)C"                                                                                                                                 
# 
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 
A1CEL "SYSTEMATIC NAME" ACDLabs              14.52   "4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl (2R)-2,4-dimethylpiperazine-1-carboxylate"                    
A1CEL "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[4-[(3-chloranyl-2-fluoranyl-phenyl)amino]-7-methoxy-quinazolin-6-yl] (2~{R})-2,4-dimethylpiperazine-1-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CEL "Create component" 2025-05-29 RCSB 
A1CEL "Initial release"  2025-12-10 RCSB 
# 
