data_A1EM4
# 
_chem_comp.id                                    A1EM4 
_chem_comp.name                                  "Doxazosin, (S)-" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H25 N5 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-17 
_chem_comp.pdbx_modified_date                    2025-06-27 
_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                        451.475 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EM4 
_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        9M4Q 
_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 
A1EM4 N12  N1  N 0 1 Y N N N N N 118.212 132.363 160.001 -2.565 -0.296 0.748  N12  A1EM4 1  
A1EM4 C15  C1  C 0 1 N N N N N N 116.678 136.602 161.895 1.608  -0.122 1.096  C15  A1EM4 2  
A1EM4 C17  C2  C 0 1 N N N N N N 118.187 136.718 160.163 1.341  2.366  1.426  C17  A1EM4 3  
A1EM4 C21  C3  C 0 1 N N S N N N 120.521 137.439 162.157 4.232  0.257  0.033  C21  A1EM4 4  
A1EM4 C22  C4  C 0 1 N N N N N N 121.376 136.614 163.101 4.595  -0.613 1.244  C22  A1EM4 5  
A1EM4 C24  C5  C 0 1 Y N N N N N 121.282 138.398 164.624 6.406  -1.412 -0.073 C24  A1EM4 6  
A1EM4 C26  C6  C 0 1 Y N N N N N 121.613 140.280 166.141 8.456  -2.048 -1.145 C26  A1EM4 7  
A1EM4 C28  C7  C 0 1 Y N N N N N 121.141 140.671 163.790 7.469  0.081  -1.626 C28  A1EM4 8  
A1EM4 C01  C8  C 0 1 N N N N N N 119.904 126.578 161.552 -8.309 0.478  -1.637 C01  A1EM4 9  
A1EM4 C03  C9  C 0 1 Y N N N N N 118.791 128.273 160.403 -6.461 -0.581 -0.578 C03  A1EM4 10 
A1EM4 C04  C10 C 0 1 Y N N N N N 119.436 128.962 159.380 -5.854 -1.682 0.040  C04  A1EM4 11 
A1EM4 C05  C11 C 0 1 Y N N N N N 119.250 130.329 159.238 -4.554 -1.608 0.491  C05  A1EM4 12 
A1EM4 C06  C12 C 0 1 Y N N N N N 118.392 131.021 160.147 -3.834 -0.418 0.326  C06  A1EM4 13 
A1EM4 C07  C13 C 0 1 Y N N N N N 117.767 130.354 161.140 -4.454 0.691  -0.301 C07  A1EM4 14 
A1EM4 C08  C14 C 0 1 Y N N N N N 117.960 128.949 161.286 -5.777 0.589  -0.749 C08  A1EM4 15 
A1EM4 C09  C15 C 0 1 Y N N N N N 116.931 131.087 162.009 -3.703 1.881  -0.453 C09  A1EM4 16 
A1EM4 C11  C16 C 0 1 Y N N N N N 117.414 133.031 160.838 -1.912 0.837  0.580  C11  A1EM4 17 
A1EM4 C14  C17 C 0 1 N N N N N N 116.184 135.281 161.309 0.223  -0.138 0.440  C14  A1EM4 18 
A1EM4 C18  C18 C 0 1 N N N N N N 118.155 135.253 159.766 -0.041 2.251  0.757  C18  A1EM4 19 
A1EM4 C19  C19 C 0 1 N N N N N N 119.041 137.181 162.536 3.403  1.433  0.482  C19  A1EM4 20 
A1EM4 C25  C20 C 0 1 Y N N N N N 121.551 138.902 165.925 7.423  -2.334 -0.272 C25  A1EM4 21 
A1EM4 C27  C21 C 0 1 Y N N N N N 121.405 141.168 165.069 8.479  -0.843 -1.821 C27  A1EM4 22 
A1EM4 C29  C22 C 0 1 Y N N N N N 121.076 139.274 163.565 6.431  -0.199 -0.751 C29  A1EM4 23 
A1EM4 C33  C23 C 0 1 N N N N N N 119.588 127.490 157.571 -5.881 -3.922 0.837  C33  A1EM4 24 
A1EM4 N10  N2  N 0 1 Y N N N N N 116.775 132.395 161.840 -2.457 1.901  -0.003 N10  A1EM4 25 
A1EM4 N13  N3  N 0 1 N N N N N N 117.252 134.457 160.653 -0.605 0.923  1.028  N13  A1EM4 26 
A1EM4 N16  N4  N 0 1 N N N N N N 118.015 136.852 161.552 2.168  1.234  0.982  N16  A1EM4 27 
A1EM4 N31  N5  N 0 1 N N N N N N 116.240 130.407 163.088 -4.255 2.992  -1.056 N31  A1EM4 28 
A1EM4 O02  O1  O 0 1 N N N N N N 118.980 126.895 160.554 -7.746 -0.678 -1.014 O02  A1EM4 29 
A1EM4 O20  O2  O 0 1 N N N N N N 118.733 137.248 163.676 3.847  2.558  0.393  O20  A1EM4 30 
A1EM4 O23  O3  O 0 1 N N N N N N 121.228 136.984 164.430 5.392  -1.710 0.785  O23  A1EM4 31 
A1EM4 O30  O4  O 0 1 N N N N N N 120.799 138.812 162.238 5.447  0.724  -0.564 O30  A1EM4 32 
A1EM4 O32  O5  O 0 1 N N N N N N 120.275 128.277 158.497 -6.555 -2.835 0.199  O32  A1EM4 33 
A1EM4 H152 H1  H 0 0 N N N N N N 116.052 137.420 161.509 1.519  -0.394 2.148  H152 A1EM4 34 
A1EM4 H151 H2  H 0 0 N N N N N N 116.593 136.560 162.991 2.262  -0.831 0.588  H151 A1EM4 35 
A1EM4 H171 H3  H 0 0 N N N N N N 119.156 137.151 159.874 1.816  3.303  1.134  H171 A1EM4 36 
A1EM4 H172 H4  H 0 0 N N N N N N 117.377 137.252 159.644 1.229  2.335  2.510  H172 A1EM4 37 
A1EM4 H211 H5  H 0 0 N N N N N N 120.682 137.078 161.130 3.671  -0.334 -0.691 H211 A1EM4 38 
A1EM4 H221 H6  H 0 0 N N N N N N 121.092 135.556 162.998 5.161  -0.023 1.965  H221 A1EM4 39 
A1EM4 H222 H7  H 0 0 N N N N N N 122.432 136.739 162.818 3.685  -0.990 1.711  H222 A1EM4 40 
A1EM4 H261 H8  H 0 0 N N N N N N 121.820 140.664 167.129 9.246  -2.768 -1.298 H261 A1EM4 41 
A1EM4 H281 H9  H 0 0 N N N N N N 120.986 141.355 162.969 7.490  1.022  -2.156 H281 A1EM4 42 
A1EM4 H011 H10 H 0 0 N N N N N N 120.008 125.485 161.622 -8.301 1.310  -0.933 H011 A1EM4 43 
A1EM4 H013 H11 H 0 0 N N N N N N 120.878 127.024 161.304 -7.720 0.740  -2.516 H013 A1EM4 44 
A1EM4 H012 H12 H 0 0 N N N N N N 119.553 126.975 162.516 -9.335 0.266  -1.937 H012 A1EM4 45 
A1EM4 H051 H13 H 0 0 N N N N N N 119.750 130.867 158.446 -4.094 -2.461 0.966  H051 A1EM4 46 
A1EM4 H081 H14 H 0 0 N N N N N N 117.462 128.413 162.080 -6.254 1.431  -1.227 H081 A1EM4 47 
A1EM4 H141 H15 H 0 0 N N N N N N 115.412 135.505 160.558 0.326  0.032  -0.631 H141 A1EM4 48 
A1EM4 H142 H16 H 0 0 N N N N N N 115.742 134.687 162.123 -0.249 -1.106 0.611  H142 A1EM4 49 
A1EM4 H182 H17 H 0 0 N N N N N N 117.797 135.173 158.729 -0.704 3.019  1.157  H182 A1EM4 50 
A1EM4 H181 H18 H 0 0 N N N N N N 119.173 134.843 159.835 0.063  2.386  -0.320 H181 A1EM4 51 
A1EM4 H251 H19 H 0 0 N N N N N N 121.708 138.219 166.747 7.407  -3.276 0.256  H251 A1EM4 52 
A1EM4 H271 H20 H 0 0 N N N N N N 121.449 142.234 165.235 9.286  -0.623 -2.503 H271 A1EM4 53 
A1EM4 H333 H21 H 0 0 N N N N N N 120.309 126.984 156.913 -5.579 -3.623 1.840  H333 A1EM4 54 
A1EM4 H331 H22 H 0 0 N N N N N N 118.987 126.738 158.103 -6.552 -4.779 0.899  H331 A1EM4 55 
A1EM4 H332 H23 H 0 0 N N N N N N 118.926 128.128 156.967 -4.999 -4.193 0.257  H332 A1EM4 56 
A1EM4 H311 H24 H 0 0 N N N N N N 115.694 131.067 163.603 -5.168 2.964  -1.382 H311 A1EM4 57 
A1EM4 H312 H25 H 0 0 N N N N N N 115.640 129.703 162.708 -3.729 3.802  -1.155 H312 A1EM4 58 
# 
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 
A1EM4 C33 O32  SING N N 1  
A1EM4 O32 C04  SING N N 2  
A1EM4 C05 C04  DOUB Y N 3  
A1EM4 C05 C06  SING Y N 4  
A1EM4 C04 C03  SING Y N 5  
A1EM4 C18 C17  SING N N 6  
A1EM4 C18 N13  SING N N 7  
A1EM4 N12 C06  DOUB Y N 8  
A1EM4 N12 C11  SING Y N 9  
A1EM4 C06 C07  SING Y N 10 
A1EM4 C17 N16  SING N N 11 
A1EM4 C03 O02  SING N N 12 
A1EM4 C03 C08  DOUB Y N 13 
A1EM4 O02 C01  SING N N 14 
A1EM4 N13 C11  SING N N 15 
A1EM4 N13 C14  SING N N 16 
A1EM4 C11 N10  DOUB Y N 17 
A1EM4 C07 C08  SING Y N 18 
A1EM4 C07 C09  DOUB Y N 19 
A1EM4 C14 C15  SING N N 20 
A1EM4 N16 C15  SING N N 21 
A1EM4 N16 C19  SING N N 22 
A1EM4 N10 C09  SING Y N 23 
A1EM4 C09 N31  SING N N 24 
A1EM4 C21 O30  SING N N 25 
A1EM4 C21 C19  SING N N 26 
A1EM4 C21 C22  SING N N 27 
A1EM4 O30 C29  SING N N 28 
A1EM4 C19 O20  DOUB N N 29 
A1EM4 C22 O23  SING N N 30 
A1EM4 C29 C28  DOUB Y N 31 
A1EM4 C29 C24  SING Y N 32 
A1EM4 C28 C27  SING Y N 33 
A1EM4 O23 C24  SING N N 34 
A1EM4 C24 C25  DOUB Y N 35 
A1EM4 C27 C26  DOUB Y N 36 
A1EM4 C25 C26  SING Y N 37 
A1EM4 C15 H152 SING N N 38 
A1EM4 C15 H151 SING N N 39 
A1EM4 C17 H171 SING N N 40 
A1EM4 C17 H172 SING N N 41 
A1EM4 C21 H211 SING N N 42 
A1EM4 C22 H221 SING N N 43 
A1EM4 C22 H222 SING N N 44 
A1EM4 C26 H261 SING N N 45 
A1EM4 C28 H281 SING N N 46 
A1EM4 C01 H011 SING N N 47 
A1EM4 C01 H013 SING N N 48 
A1EM4 C01 H012 SING N N 49 
A1EM4 C05 H051 SING N N 50 
A1EM4 C08 H081 SING N N 51 
A1EM4 C14 H141 SING N N 52 
A1EM4 C14 H142 SING N N 53 
A1EM4 C18 H182 SING N N 54 
A1EM4 C18 H181 SING N N 55 
A1EM4 C25 H251 SING N N 56 
A1EM4 C27 H271 SING N N 57 
A1EM4 C33 H333 SING N N 58 
A1EM4 C33 H331 SING N N 59 
A1EM4 C33 H332 SING N N 60 
A1EM4 N31 H311 SING N N 61 
A1EM4 N31 H312 SING N N 62 
# 
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 
A1EM4 InChI            InChI                1.06  "InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)/t20-/m0/s1" 
A1EM4 InChIKey         InChI                1.06  RUZYUOTYCVRMRZ-FQEVSTJZSA-N                                                                                                                                                             
A1EM4 SMILES_CANONICAL CACTVS               3.385 "COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)[C@@H]4COc5ccccc5O4"                                                                                                                             
A1EM4 SMILES           CACTVS               3.385 "COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)[CH]4COc5ccccc5O4"                                                                                                                               
A1EM4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc2c(cc1OC)nc(nc2N)N3CCN(CC3)C(=O)[C@@H]4COc5ccccc5O4"                                                                                                                             
A1EM4 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cc2c(cc1OC)nc(nc2N)N3CCN(CC3)C(=O)C4COc5ccccc5O4"                                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1EM4 
_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-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EM4 "Create component" 2025-03-17 PDBC 
A1EM4 "Initial release"  2025-07-02 RCSB 
# 
