data_A1D6L
# 
_chem_comp.id                                    A1D6L 
_chem_comp.name                                  "6-fluoranyl-4-(6-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)quinazolin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H17 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                     2024-03-04 
_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                        324.352 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D6L 
_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        8YEU 
_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 
A1D6L N12  N1  N 0 1 N N N N N N -17.987 -66.549 41.730 -0.171 -0.690 1.019  N12  A1D6L 1  
A1D6L C13  C1  C 0 1 Y N N N N N -17.787 -65.642 42.877 -1.383 -0.282 0.443  C13  A1D6L 2  
A1D6L C15  C2  C 0 1 N N N N N N -19.049 -67.398 44.229 -2.601 -0.857 2.578  C15  A1D6L 3  
A1D6L C17  C3  C 0 1 N N N N N N -19.156 -67.362 41.655 -0.113 -0.911 2.470  C17  A1D6L 4  
A1D6L C20  C4  C 0 1 Y N N N N N -16.919 -63.606 43.934 -2.567 0.597  -1.451 C20  A1D6L 5  
A1D6L C21  C5  C 0 1 Y N N N N N -17.097 -64.410 42.792 -1.385 0.194  -0.863 C21  A1D6L 6  
A1D6L C01  C6  C 0 1 Y N N N N N -13.627 -66.299 42.035 2.730  2.346  0.495  C01  A1D6L 7  
A1D6L C02  C7  C 0 1 Y N N N N N -12.865 -66.199 40.874 3.839  2.093  -0.308 C02  A1D6L 8  
A1D6L C03  C8  C 0 1 Y N N N N N -13.502 -66.197 39.639 4.000  0.886  -0.923 C03  A1D6L 9  
A1D6L C04  C9  C 0 1 Y N N N N N -14.923 -66.281 39.573 3.036  -0.115 -0.746 C04  A1D6L 10 
A1D6L C05  C10 C 0 1 Y N N N N N -15.686 -66.374 40.708 1.909  0.144  0.071  C05  A1D6L 11 
A1D6L C06  C11 C 0 1 Y N N N N N -15.020 -66.394 41.973 1.775  1.390  0.693  C06  A1D6L 12 
A1D6L C07  C12 C 0 1 Y N N N N N -17.116 -66.461 40.570 0.947  -0.885 0.235  C07  A1D6L 13 
A1D6L C09  C13 C 0 1 Y N N N N N -16.838 -66.372 38.268 2.224  -2.240 -1.143 C09  A1D6L 14 
A1D6L C14  C14 C 0 1 Y N N N N N -18.290 -66.041 44.115 -2.568 -0.352 1.160  C14  A1D6L 15 
A1D6L C16  C15 C 0 1 N N N N N N -19.763 -67.834 42.957 -1.363 -1.703 2.874  C16  A1D6L 16 
A1D6L C18  C16 C 0 1 Y N N N N N -18.111 -65.248 45.261 -3.752 0.052  0.566  C18  A1D6L 17 
A1D6L C19  C17 C 0 1 Y N N N N N -17.426 -64.033 45.186 -3.754 0.525  -0.736 C19  A1D6L 18 
A1D6L C23  C18 C 0 1 N N N N N N -17.754 -61.970 46.301 -4.848 1.401  -2.658 C23  A1D6L 19 
A1D6L F24  F1  F 0 1 N N N N N N -12.981 -66.322 43.232 2.599  3.552  1.091  F24  A1D6L 20 
A1D6L N08  N2  N 0 1 Y N N N N N -17.644 -66.466 39.341 1.150  -2.039 -0.384 N08  A1D6L 21 
A1D6L N10  N3  N 0 1 Y N N N N N -15.515 -66.288 38.358 3.149  -1.318 -1.329 N10  A1D6L 22 
A1D6L N11  N4  N 0 1 N N N N N N -17.370 -66.361 36.919 2.377  -3.468 -1.762 N11  A1D6L 23 
A1D6L O22  O1  O 0 1 N N N N N N -17.272 -63.280 46.355 -4.919 0.922  -1.314 O22  A1D6L 24 
A1D6L H151 H1  H 0 0 N N N N N N -19.799 -67.306 45.029 -2.629 -0.009 3.262  H151 A1D6L 25 
A1D6L H152 H2  H 0 0 N N N N N N -18.320 -68.177 44.498 -3.494 -1.465 2.723  H152 A1D6L 26 
A1D6L H172 H3  H 0 0 N N N N N N -19.926 -66.784 41.123 0.782  -1.480 2.722  H172 A1D6L 27 
A1D6L H171 H4  H 0 0 N N N N N N -18.898 -68.256 41.068 -0.100 0.048  2.989  H171 A1D6L 28 
A1D6L H201 H5  H 0 0 N N N N N N -16.396 -62.664 43.856 -2.568 0.968  -2.465 H201 A1D6L 29 
A1D6L H211 H6  H 0 0 N N N N N N -16.703 -64.083 41.841 -0.461 0.248  -1.418 H211 A1D6L 30 
A1D6L H021 H7  H 0 0 N N N N N N -11.789 -66.124 40.933 4.583  2.863  -0.446 H021 A1D6L 31 
A1D6L H031 H8  H 0 0 N N N N N N -12.921 -66.132 38.731 4.865  0.703  -1.543 H031 A1D6L 32 
A1D6L H061 H9  H 0 0 N N N N N N -15.595 -66.483 42.883 0.918  1.596  1.317  H061 A1D6L 33 
A1D6L H161 H10 H 0 0 N N N N N N -20.794 -67.454 43.004 -1.322 -1.931 3.939  H161 A1D6L 34 
A1D6L H162 H11 H 0 0 N N N N N N -19.778 -68.934 42.941 -1.408 -2.630 2.302  H162 A1D6L 35 
A1D6L H181 H12 H 0 0 N N N N N N -18.507 -65.581 46.209 -4.677 -0.003 1.120  H181 A1D6L 36 
A1D6L H231 H13 H 0 0 N N N N N N -17.581 -61.475 47.268 -5.845 1.683  -2.997 H231 A1D6L 37 
A1D6L H232 H14 H 0 0 N N N N N N -17.228 -61.418 45.508 -4.191 2.269  -2.700 H232 A1D6L 38 
A1D6L H233 H15 H 0 0 N N N N N N -18.832 -61.985 46.084 -4.454 0.615  -3.303 H233 A1D6L 39 
A1D6L H112 H16 H 0 0 N N N N N N -16.618 -66.289 36.264 3.153  -3.636 -2.319 H112 A1D6L 40 
A1D6L H111 H17 H 0 0 N N N N N N -17.876 -67.207 36.754 1.709  -4.160 -1.639 H111 A1D6L 41 
# 
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 
A1D6L N11 C09  SING N N 1  
A1D6L C09 N10  DOUB Y N 2  
A1D6L C09 N08  SING Y N 3  
A1D6L N10 C04  SING Y N 4  
A1D6L N08 C07  DOUB Y N 5  
A1D6L C04 C03  DOUB Y N 6  
A1D6L C04 C05  SING Y N 7  
A1D6L C03 C02  SING Y N 8  
A1D6L C07 C05  SING Y N 9  
A1D6L C07 N12  SING N N 10 
A1D6L C05 C06  DOUB Y N 11 
A1D6L C02 C01  DOUB Y N 12 
A1D6L C17 N12  SING N N 13 
A1D6L C17 C16  SING N N 14 
A1D6L N12 C13  SING N N 15 
A1D6L C06 C01  SING Y N 16 
A1D6L C01 F24  SING N N 17 
A1D6L C21 C13  DOUB Y N 18 
A1D6L C21 C20  SING Y N 19 
A1D6L C13 C14  SING Y N 20 
A1D6L C16 C15  SING N N 21 
A1D6L C20 C19  DOUB Y N 22 
A1D6L C14 C15  SING N N 23 
A1D6L C14 C18  DOUB Y N 24 
A1D6L C19 C18  SING Y N 25 
A1D6L C19 O22  SING N N 26 
A1D6L C23 O22  SING N N 27 
A1D6L C15 H151 SING N N 28 
A1D6L C15 H152 SING N N 29 
A1D6L C17 H172 SING N N 30 
A1D6L C17 H171 SING N N 31 
A1D6L C20 H201 SING N N 32 
A1D6L C21 H211 SING N N 33 
A1D6L C02 H021 SING N N 34 
A1D6L C03 H031 SING N N 35 
A1D6L C06 H061 SING N N 36 
A1D6L C16 H161 SING N N 37 
A1D6L C16 H162 SING N N 38 
A1D6L C18 H181 SING N N 39 
A1D6L C23 H231 SING N N 40 
A1D6L C23 H232 SING N N 41 
A1D6L C23 H233 SING N N 42 
A1D6L N11 H112 SING N N 43 
A1D6L N11 H111 SING N N 44 
# 
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 
A1D6L InChI            InChI                1.06  "InChI=1S/C18H17FN4O/c1-24-13-5-7-16-11(9-13)3-2-8-23(16)17-14-10-12(19)4-6-15(14)21-18(20)22-17/h4-7,9-10H,2-3,8H2,1H3,(H2,20,21,22)" 
A1D6L InChIKey         InChI                1.06  QRFXADWMVRRLAY-UHFFFAOYSA-N                                                                                                            
A1D6L SMILES_CANONICAL CACTVS               3.385 "COc1ccc2N(CCCc2c1)c3nc(N)nc4ccc(F)cc34"                                                                                               
A1D6L SMILES           CACTVS               3.385 "COc1ccc2N(CCCc2c1)c3nc(N)nc4ccc(F)cc34"                                                                                               
A1D6L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc2c(c1)CCCN2c3c4cc(ccc4nc(n3)N)F"                                                                                               
A1D6L SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc2c(c1)CCCN2c3c4cc(ccc4nc(n3)N)F"                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1D6L 
_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)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 
A1D6L "Create component" 2024-03-04 PDBC 
A1D6L "Initial release"  2025-02-26 RCSB 
# 
