data_A1L1D
# 
_chem_comp.id                                    A1L1D 
_chem_comp.name                                  C1R 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H27 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "4-butoxy-~{N}-[(2~{R})-2-(4-methoxyphenyl)-4-oxidanylidene-1,2-dihydroquinazolin-3-yl]benzamide; Quin C1" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-30 
_chem_comp.pdbx_modified_date                    2025-09-05 
_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                        445.510 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L1D 
_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        8ZBW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L1D C1  C1  C 0 1 Y N N N N N 139.431 145.832 108.050 -4.237 2.291  -1.845 C1  A1L1D 1  
A1L1D C2  C2  C 0 1 Y N N N N N 138.397 146.738 108.295 -5.586 2.545  -1.705 C2  A1L1D 2  
A1L1D C3  C3  C 0 1 Y N N N N N 137.394 146.423 109.208 -6.220 2.331  -0.491 C3  A1L1D 3  
A1L1D C4  C4  C 0 1 Y N N N N N 137.420 145.209 109.873 -5.513 1.859  0.598  C4  A1L1D 4  
A1L1D C5  C5  C 0 1 Y N N N N N 138.468 144.299 109.623 -4.159 1.598  0.474  C5  A1L1D 5  
A1L1D C7  C6  C 0 1 N N R N N N 139.845 142.407 110.496 -2.244 0.263  1.241  C7  A1L1D 6  
A1L1D C8  C7  C 0 1 N N N N N N 140.603 143.659 108.423 -2.068 1.533  -0.848 C8  A1L1D 7  
A1L1D C9  C8  C 0 1 Y N N N N N 139.607 140.962 111.011 -2.723 -1.117 0.870  C9  A1L1D 8  
A1L1D C10 C9  C 0 1 Y N N N N N 140.228 140.510 112.185 -3.902 -1.604 1.401  C10 A1L1D 9  
A1L1D C11 C10 C 0 1 Y N N N N N 140.045 139.228 112.680 -4.343 -2.869 1.062  C11 A1L1D 10 
A1L1D C12 C11 C 0 1 Y N N N N N 139.230 138.327 112.017 -3.601 -3.650 0.188  C12 A1L1D 11 
A1L1D C13 C12 C 0 1 Y N N N N N 138.600 138.735 110.848 -2.418 -3.158 -0.344 C13 A1L1D 12 
A1L1D C14 C13 C 0 1 Y N N N N N 138.794 140.032 110.361 -1.984 -1.891 -0.006 C14 A1L1D 13 
A1L1D C15 C14 C 0 1 N N N N N N 139.228 136.820 113.862 -3.217 -5.642 -1.052 C15 A1L1D 14 
A1L1D C16 C15 C 0 1 N N N N N N 142.050 140.397 108.592 0.754  1.625  0.400  C16 A1L1D 15 
A1L1D C17 C16 C 0 1 Y N N N N N 143.325 139.524 108.651 2.214  1.410  0.353  C17 A1L1D 16 
A1L1D C18 C17 C 0 1 Y N N N N N 144.467 139.973 109.323 3.086  2.452  0.675  C18 A1L1D 17 
A1L1D C19 C18 C 0 1 Y N N N N N 145.657 139.233 109.420 4.447  2.247  0.631  C19 A1L1D 18 
A1L1D C20 C19 C 0 1 Y N N N N N 145.792 137.971 108.843 4.953  1.005  0.266  C20 A1L1D 19 
A1L1D C21 C20 C 0 1 Y N N N N N 144.654 137.505 108.171 4.089  -0.034 -0.057 C21 A1L1D 20 
A1L1D C22 C21 C 0 1 Y N N N N N 143.476 138.262 108.085 2.726  0.161  -0.009 C22 A1L1D 21 
A1L1D C23 C22 C 0 1 N N N N N N 148.222 137.862 109.086 6.747  -0.493 -0.160 C23 A1L1D 22 
A1L1D C24 C23 C 0 1 N N N N N N 149.361 137.159 108.279 8.277  -0.525 -0.151 C24 A1L1D 23 
A1L1D C25 C24 C 0 1 N N N N N N 149.019 137.089 106.774 8.761  -1.917 -0.562 C25 A1L1D 24 
A1L1D C26 C25 C 0 1 N N N N N N 150.141 136.597 105.861 10.290 -1.949 -0.552 C26 A1L1D 25 
A1L1D C6  C26 C 0 1 Y N N N N N 139.461 144.606 108.724 -3.511 1.816  -0.755 C6  A1L1D 26 
A1L1D N1  N1  N 0 1 N N N N N N 138.528 143.060 110.280 -3.402 1.116  1.536  N1  A1L1D 27 
A1L1D N2  N2  N 0 1 N N N N N N 140.723 142.521 109.294 -1.471 0.823  0.132  N2  A1L1D 28 
A1L1D N3  N3  N 0 1 N N N N N N 141.881 141.660 109.285 -0.086 0.618  0.088  N3  A1L1D 29 
A1L1D O1  O1  O 0 1 N N N N N N 139.035 137.048 112.491 -4.032 -4.894 -0.147 O1  A1L1D 30 
A1L1D O2  O2  O 0 1 N N N N N N 141.372 143.823 107.524 -1.422 1.934  -1.797 O2  A1L1D 31 
A1L1D O3  O3  O 0 1 N N N N N N 141.144 139.986 107.916 0.310  2.711  0.719  O3  A1L1D 32 
A1L1D O4  O4  O 0 1 N N N N N N 146.952 137.219 108.925 6.295  0.807  0.223  O4  A1L1D 33 
A1L1D H1  H1  H 0 1 N N N N N N 140.207 146.077 107.340 -3.748 2.455  -2.794 H1  A1L1D 34 
A1L1D H2  H2  H 0 1 N N N N N N 138.375 147.685 107.775 -6.152 2.912  -2.548 H2  A1L1D 35 
A1L1D H3  H3  H 0 1 N N N N N N 136.596 147.126 109.397 -7.276 2.536  -0.396 H3  A1L1D 36 
A1L1D H4  H4  H 0 1 N N N N N N 136.642 144.960 110.579 -6.013 1.695  1.541  H4  A1L1D 37 
A1L1D H5  H5  H 0 1 N N N N N N 140.345 142.949 111.313 -1.609 0.199  2.125  H5  A1L1D 38 
A1L1D H6  H6  H 0 1 N N N N N N 140.874 141.187 112.724 -4.480 -0.996 2.081  H6  A1L1D 39 
A1L1D H7  H7  H 0 1 N N N N N N 140.543 138.930 113.591 -5.265 -3.250 1.477  H7  A1L1D 40 
A1L1D H8  H8  H 0 1 N N N N N N 137.959 138.049 110.314 -1.838 -3.764 -1.025 H8  A1L1D 41 
A1L1D H9  H9  H 0 1 N N N N N N 138.296 140.325 109.448 -1.063 -1.508 -0.419 H9  A1L1D 42 
A1L1D H10 H10 H 0 1 N N N N N N 139.037 135.761 114.089 -3.128 -5.100 -1.994 H10 A1L1D 43 
A1L1D H11 H11 H 0 1 N N N N N N 140.264 137.072 114.133 -2.227 -5.782 -0.619 H11 A1L1D 44 
A1L1D H12 H12 H 0 1 N N N N N N 138.534 137.449 114.439 -3.675 -6.614 -1.235 H12 A1L1D 45 
A1L1D H13 H13 H 0 1 N N N N N N 144.432 140.944 109.794 2.694  3.418  0.959  H13 A1L1D 46 
A1L1D H14 H14 H 0 1 N N N N N N 146.493 139.655 109.958 5.122  3.053  0.880  H14 A1L1D 47 
A1L1D H15 H15 H 0 1 N N N N N N 144.685 136.532 107.704 4.485  -0.998 -0.340 H15 A1L1D 48 
A1L1D H16 H16 H 0 1 N N N N N N 142.638 137.841 107.549 2.055  -0.647 -0.259 H16 A1L1D 49 
A1L1D H17 H17 H 0 1 N N N N N N 148.489 137.852 110.153 6.385  -0.723 -1.163 H17 A1L1D 50 
A1L1D H18 H18 H 0 1 N N N N N N 148.136 138.902 108.740 6.364  -1.233 0.543  H18 A1L1D 51 
A1L1D H19 H19 H 0 1 N N N N N N 149.496 136.137 108.664 8.660  0.215  -0.854 H19 A1L1D 52 
A1L1D H20 H20 H 0 1 N N N N N N 150.295 137.726 108.409 8.639  -0.295 0.851  H20 A1L1D 53 
A1L1D H21 H21 H 0 1 N N N N N N 148.734 138.099 106.445 8.377  -2.657 0.141  H21 A1L1D 54 
A1L1D H22 H22 H 0 1 N N N N N N 148.163 136.409 106.653 8.399  -2.147 -1.564 H22 A1L1D 55 
A1L1D H23 H23 H 0 1 N N N N N N 149.789 136.588 104.819 10.673 -1.209 -1.255 H23 A1L1D 56 
A1L1D H24 H24 H 0 1 N N N N N N 151.007 137.270 105.949 10.652 -1.719 0.450  H24 A1L1D 57 
A1L1D H25 H25 H 0 1 N N N N N N 150.435 135.579 106.158 10.635 -2.940 -0.844 H25 A1L1D 58 
A1L1D H26 H26 H 0 1 N N N N N N 138.117 143.189 111.182 -3.634 1.339  2.451  H26 A1L1D 59 
A1L1D H27 H27 H 0 1 N N N N N N 142.664 141.973 109.823 0.269  -0.248 -0.167 H27 A1L1D 60 
# 
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 
A1L1D C26 C25 SING N N 1  
A1L1D C25 C24 SING N N 2  
A1L1D O2  C8  DOUB N N 3  
A1L1D O3  C16 DOUB N N 4  
A1L1D C1  C2  DOUB Y N 5  
A1L1D C1  C6  SING Y N 6  
A1L1D C22 C21 DOUB Y N 7  
A1L1D C22 C17 SING Y N 8  
A1L1D C21 C20 SING Y N 9  
A1L1D C24 C23 SING N N 10 
A1L1D C2  C3  SING Y N 11 
A1L1D C8  C6  SING N N 12 
A1L1D C8  N2  SING N N 13 
A1L1D C16 C17 SING N N 14 
A1L1D C16 N3  SING N N 15 
A1L1D C17 C18 DOUB Y N 16 
A1L1D C6  C5  DOUB Y N 17 
A1L1D C20 O4  SING N N 18 
A1L1D C20 C19 DOUB Y N 19 
A1L1D O4  C23 SING N N 20 
A1L1D C3  C4  DOUB Y N 21 
A1L1D N3  N2  SING N N 22 
A1L1D N2  C7  SING N N 23 
A1L1D C18 C19 SING Y N 24 
A1L1D C5  C4  SING Y N 25 
A1L1D C5  N1  SING N N 26 
A1L1D N1  C7  SING N N 27 
A1L1D C14 C13 DOUB Y N 28 
A1L1D C14 C9  SING Y N 29 
A1L1D C7  C9  SING N N 30 
A1L1D C13 C12 SING Y N 31 
A1L1D C9  C10 DOUB Y N 32 
A1L1D C12 O1  SING N N 33 
A1L1D C12 C11 DOUB Y N 34 
A1L1D C10 C11 SING Y N 35 
A1L1D O1  C15 SING N N 36 
A1L1D C1  H1  SING N N 37 
A1L1D C2  H2  SING N N 38 
A1L1D C3  H3  SING N N 39 
A1L1D C4  H4  SING N N 40 
A1L1D C7  H5  SING N N 41 
A1L1D C10 H6  SING N N 42 
A1L1D C11 H7  SING N N 43 
A1L1D C13 H8  SING N N 44 
A1L1D C14 H9  SING N N 45 
A1L1D C15 H10 SING N N 46 
A1L1D C15 H11 SING N N 47 
A1L1D C15 H12 SING N N 48 
A1L1D C18 H13 SING N N 49 
A1L1D C19 H14 SING N N 50 
A1L1D C21 H15 SING N N 51 
A1L1D C22 H16 SING N N 52 
A1L1D C23 H17 SING N N 53 
A1L1D C23 H18 SING N N 54 
A1L1D C24 H19 SING N N 55 
A1L1D C24 H20 SING N N 56 
A1L1D C25 H21 SING N N 57 
A1L1D C25 H22 SING N N 58 
A1L1D C26 H23 SING N N 59 
A1L1D C26 H24 SING N N 60 
A1L1D C26 H25 SING N N 61 
A1L1D N1  H26 SING N N 62 
A1L1D N3  H27 SING N N 63 
# 
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 
A1L1D InChI            InChI                1.06  "InChI=1S/C26H27N3O4/c1-3-4-17-33-21-15-11-19(12-16-21)25(30)28-29-24(18-9-13-20(32-2)14-10-18)27-23-8-6-5-7-22(23)26(29)31/h5-16,24,27H,3-4,17H2,1-2H3,(H,28,30)/t24-/m1/s1" 
A1L1D InChIKey         InChI                1.06  XORVAHQXRDLSFT-XMMPIXPASA-N                                                                                                                                                   
A1L1D SMILES_CANONICAL CACTVS               3.385 "CCCCOc1ccc(cc1)C(=O)NN2[C@@H](Nc3ccccc3C2=O)c4ccc(OC)cc4"                                                                                                                    
A1L1D SMILES           CACTVS               3.385 "CCCCOc1ccc(cc1)C(=O)NN2[CH](Nc3ccccc3C2=O)c4ccc(OC)cc4"                                                                                                                      
A1L1D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCOc1ccc(cc1)C(=O)NN2[C@@H](Nc3ccccc3C2=O)c4ccc(cc4)OC"                                                                                                                    
A1L1D SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCOc1ccc(cc1)C(=O)NN2C(Nc3ccccc3C2=O)c4ccc(cc4)OC"                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1L1D 
_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        "4-butoxy-~{N}-[(2~{R})-2-(4-methoxyphenyl)-4-oxidanylidene-1,2-dihydroquinazolin-3-yl]benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L1D "Create component" 2024-04-30 PDBJ 
A1L1D "Initial release"  2025-09-10 RCSB 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 A1L1D "4-butoxy-~{N}-[(2~{R})-2-(4-methoxyphenyl)-4-oxidanylidene-1,2-dihydroquinazolin-3-yl]benzamide" PDB     ? 
2 A1L1D "Quin C1"                                                                                         PUBCHEM ? 
# 
