data_A1D6E
# 
_chem_comp.id                                    A1D6E 
_chem_comp.name                                  "6-fluoranyl-4-(6-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)-~{N}-methyl-quinazolin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H19 F N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-28 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        338.379 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D6E 
_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        8YER 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1D6E C15  C1  C 0 1 N N N N N N -19.482 -68.406 43.317 -1.329 1.482  -2.830 C15  A1D6E 1  
A1D6E C17  C2  C 0 1 Y N N N N N -18.482 -66.326 44.479 -2.681 0.245  -1.140 C17  A1D6E 2  
A1D6E C20  C3  C 0 1 Y N N N N N -17.114 -63.918 44.289 -2.667 -1.109 1.286  C20  A1D6E 3  
A1D6E C21  C4  C 0 1 Y N N N N N -17.637 -64.306 45.553 -3.850 -0.581 0.790  C21  A1D6E 4  
A1D6E C22  C5  C 0 1 Y N N N N N -18.328 -65.521 45.632 -3.855 0.094  -0.420 C22  A1D6E 5  
A1D6E C24  C6  C 0 1 N N N N N N -16.821 -62.299 46.529 -4.927 -1.434 2.731  C24  A1D6E 6  
A1D6E C01  C7  C 0 1 Y N N N N N -13.713 -66.589 42.445 1.757  2.798  0.911  C01  A1D6E 7  
A1D6E C02  C8  C 0 1 Y N N N N N -12.937 -66.482 41.293 2.973  2.468  1.507  C02  A1D6E 8  
A1D6E C03  C9  C 0 1 Y N N N N N -13.559 -66.463 40.054 3.505  1.219  1.371  C03  A1D6E 9  
A1D6E C04  C10 C 0 1 Y N N N N N -14.978 -66.536 39.953 2.820  0.253  0.623  C04  A1D6E 10 
A1D6E C05  C11 C 0 1 Y N N N N N -15.758 -66.629 41.076 1.585  0.589  0.018  C05  A1D6E 11 
A1D6E C06  C12 C 0 1 Y N N N N N -15.105 -66.664 42.350 1.063  1.877  0.179  C06  A1D6E 12 
A1D6E C07  C13 C 0 1 Y N N N N N -17.186 -66.703 40.914 0.911  -0.406 -0.734 C07  A1D6E 13 
A1D6E C09  C14 C 0 1 Y N N N N N -16.873 -66.589 38.602 2.633  -1.877 -0.251 C09  A1D6E 14 
A1D6E C12  C15 C 0 1 N N N N N N -18.481 -67.423 36.882 4.443  -3.482 0.237  C12  A1D6E 15 
A1D6E C14  C16 C 0 1 N N N N N N -19.229 -67.645 42.039 -0.341 0.312  -2.744 C14  A1D6E 16 
A1D6E C16  C17 C 0 1 N N N N N N -19.264 -67.673 44.627 -2.723 0.980  -2.453 C16  A1D6E 17 
A1D6E C18  C18 C 0 1 Y N N N N N -17.940 -65.928 43.240 -1.500 -0.281 -0.641 C18  A1D6E 18 
A1D6E C19  C19 C 0 1 Y N N N N N -17.249 -64.713 43.154 -1.495 -0.960 0.572  C19  A1D6E 19 
A1D6E F25  F1  F 0 1 N N N N N N -13.091 -66.618 43.654 1.256  4.043  1.064  F25  A1D6E 20 
A1D6E N08  N1  N 0 1 Y N N N N N -17.680 -66.684 39.668 1.470  -1.603 -0.835 N08  A1D6E 21 
A1D6E N10  N2  N 0 1 Y N N N N N -15.551 -66.515 38.722 3.302  -0.989 0.460  N10  A1D6E 22 
A1D6E N11  N3  N 0 1 N N N N N N -17.412 -66.538 37.264 3.164  -3.147 -0.394 N11  A1D6E 23 
A1D6E N13  N4  N 0 1 N N N N N N -18.087 -66.804 42.067 -0.295 -0.135 -1.345 N13  A1D6E 24 
A1D6E O23  O1  O 0 1 N N N N N N -17.506 -63.505 46.706 -5.005 -0.726 1.492  O23  A1D6E 25 
A1D6E H151 H1  H 0 0 N N N N N N -20.529 -68.741 43.298 -1.025 2.269  -2.140 H151 A1D6E 26 
A1D6E H152 H2  H 0 0 N N N N N N -18.816 -69.282 43.315 -1.346 1.874  -3.847 H152 A1D6E 27 
A1D6E H201 H3  H 0 0 N N N N N N -16.594 -62.975 44.207 -2.663 -1.637 2.229  H201 A1D6E 28 
A1D6E H221 H4  H 0 0 N N N N N N -18.744 -65.844 46.575 -4.777 0.504  -0.803 H221 A1D6E 29 
A1D6E H241 H5  H 0 0 N N N N N N -16.778 -61.758 47.486 -4.241 -0.917 3.402  H241 A1D6E 30 
A1D6E H242 H6  H 0 0 N N N N N N -15.799 -62.506 46.178 -5.917 -1.477 3.188  H242 A1D6E 31 
A1D6E H243 H7  H 0 0 N N N N N N -17.347 -61.685 45.784 -4.566 -2.446 2.550  H243 A1D6E 32 
A1D6E H021 H8  H 0 0 N N N N N N -11.861 -66.415 41.364 3.502  3.211  2.084  H021 A1D6E 33 
A1D6E H031 H9  H 0 0 N N N N N N -12.962 -66.392 39.157 4.448  0.977  1.837  H031 A1D6E 34 
A1D6E H061 H10 H 0 0 N N N N N N -15.696 -66.750 43.250 0.121  2.143  -0.278 H061 A1D6E 35 
A1D6E H122 H11 H 0 0 N N N N N N -18.755 -67.237 35.833 5.222  -2.826 -0.150 H122 A1D6E 36 
A1D6E H123 H12 H 0 0 N N N N N N -18.151 -68.466 36.995 4.360  -3.351 1.316  H123 A1D6E 37 
A1D6E H121 H13 H 0 0 N N N N N N -19.354 -67.243 37.526 4.697  -4.518 0.015  H121 A1D6E 38 
A1D6E H142 H14 H 0 0 N N N N N N -20.110 -67.020 41.832 -0.679 -0.505 -3.382 H142 A1D6E 39 
A1D6E H141 H15 H 0 0 N N N N N N -19.098 -68.374 41.226 0.649  0.641  -3.059 H141 A1D6E 40 
A1D6E H161 H16 H 0 0 N N N N N N -20.247 -67.455 45.070 -3.400 1.830  -2.368 H161 A1D6E 41 
A1D6E H162 H17 H 0 0 N N N N N N -18.696 -68.331 45.301 -3.086 0.308  -3.230 H162 A1D6E 42 
A1D6E H191 H18 H 0 0 N N N N N N -16.824 -64.395 42.214 -0.573 -1.370 0.957  H191 A1D6E 43 
A1D6E H111 H19 H 0 0 N N N N N N -16.652 -66.718 36.640 2.689  -3.815 -0.913 H111 A1D6E 44 
# 
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 
A1D6E C12 N11  SING N N 1  
A1D6E N11 C09  SING N N 2  
A1D6E C09 N10  DOUB Y N 3  
A1D6E C09 N08  SING Y N 4  
A1D6E N10 C04  SING Y N 5  
A1D6E N08 C07  DOUB Y N 6  
A1D6E C04 C03  DOUB Y N 7  
A1D6E C04 C05  SING Y N 8  
A1D6E C03 C02  SING Y N 9  
A1D6E C07 C05  SING Y N 10 
A1D6E C07 N13  SING N N 11 
A1D6E C05 C06  DOUB Y N 12 
A1D6E C02 C01  DOUB Y N 13 
A1D6E C14 N13  SING N N 14 
A1D6E C14 C15  SING N N 15 
A1D6E N13 C18  SING N N 16 
A1D6E C06 C01  SING Y N 17 
A1D6E C01 F25  SING N N 18 
A1D6E C19 C18  DOUB Y N 19 
A1D6E C19 C20  SING Y N 20 
A1D6E C18 C17  SING Y N 21 
A1D6E C15 C16  SING N N 22 
A1D6E C20 C21  DOUB Y N 23 
A1D6E C17 C16  SING N N 24 
A1D6E C17 C22  DOUB Y N 25 
A1D6E C21 C22  SING Y N 26 
A1D6E C21 O23  SING N N 27 
A1D6E C24 O23  SING N N 28 
A1D6E C15 H151 SING N N 29 
A1D6E C15 H152 SING N N 30 
A1D6E C20 H201 SING N N 31 
A1D6E C22 H221 SING N N 32 
A1D6E C24 H241 SING N N 33 
A1D6E C24 H242 SING N N 34 
A1D6E C24 H243 SING N N 35 
A1D6E C02 H021 SING N N 36 
A1D6E C03 H031 SING N N 37 
A1D6E C06 H061 SING N N 38 
A1D6E C12 H122 SING N N 39 
A1D6E C12 H123 SING N N 40 
A1D6E C12 H121 SING N N 41 
A1D6E C14 H142 SING N N 42 
A1D6E C14 H141 SING N N 43 
A1D6E C16 H161 SING N N 44 
A1D6E C16 H162 SING N N 45 
A1D6E C19 H191 SING N N 46 
A1D6E N11 H111 SING N N 47 
# 
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 
A1D6E InChI            InChI                1.06  "InChI=1S/C19H19FN4O/c1-21-19-22-16-7-5-13(20)11-15(16)18(23-19)24-9-3-4-12-10-14(25-2)6-8-17(12)24/h5-8,10-11H,3-4,9H2,1-2H3,(H,21,22,23)" 
A1D6E InChIKey         InChI                1.06  DAVWFLTXXUUQRH-UHFFFAOYSA-N                                                                                                                 
A1D6E SMILES_CANONICAL CACTVS               3.385 "CNc1nc2ccc(F)cc2c(n1)N3CCCc4cc(OC)ccc34"                                                                                                   
A1D6E SMILES           CACTVS               3.385 "CNc1nc2ccc(F)cc2c(n1)N3CCCc4cc(OC)ccc34"                                                                                                   
A1D6E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNc1nc2ccc(cc2c(n1)N3CCCc4c3ccc(c4)OC)F"                                                                                                   
A1D6E SMILES           "OpenEye OEToolkits" 2.0.7 "CNc1nc2ccc(cc2c(n1)N3CCCc4c3ccc(c4)OC)F"                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1D6E 
_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        "6-fluoranyl-4-(6-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)-~{N}-methyl-quinazolin-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 
A1D6E "Create component" 2024-02-28 PDBC 
A1D6E "Initial release"  2025-02-26 RCSB 
# 
