data_A1D9Y
# 
_chem_comp.id                                    A1D9Y 
_chem_comp.name                                  "(2~{S})-2-[(~{S})-(2-ethoxyphenoxy)-phenyl-methyl]morpholine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H23 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         Esreboxetine 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-15 
_chem_comp.pdbx_modified_date                    2024-09-06 
_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                        313.391 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D9Y 
_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        8ZP1 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
# 
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 
A1D9Y C12 C1  C 0 1 N N N N N N 132.495 122.549 129.333 4.019  2.631  2.029  C12 A1D9Y 1  
A1D9Y C11 C2  C 0 1 N N N N N N 131.291 123.423 129.673 4.091  1.369  1.166  C11 A1D9Y 2  
A1D9Y O2  O1  O 0 1 N N N N N N 131.725 124.625 130.252 2.776  1.012  0.734  O2  A1D9Y 3  
A1D9Y C10 C3  C 0 1 Y N N N N N 132.046 124.677 131.622 2.663  -0.095 -0.049 C10 A1D9Y 4  
A1D9Y C9  C4  C 0 1 Y N N N N N 131.794 123.633 132.502 3.792  -0.824 -0.387 C9  A1D9Y 5  
A1D9Y C8  C5  C 0 1 Y N N N N N 132.125 123.758 133.841 3.675  -1.949 -1.182 C8  A1D9Y 6  
A1D9Y C7  C6  C 0 1 Y N N N N N 132.719 124.917 134.305 2.434  -2.350 -1.641 C7  A1D9Y 7  
A1D9Y C6  C7  C 0 1 Y N N N N N 132.977 125.958 133.431 1.304  -1.626 -1.307 C6  A1D9Y 8  
A1D9Y C5  C8  C 0 1 Y N N N N N 132.644 125.834 132.093 1.413  -0.501 -0.505 C5  A1D9Y 9  
A1D9Y O1  O2  O 0 1 N N N N N N 132.893 126.877 131.198 0.302  0.208  -0.171 O1  A1D9Y 10 
A1D9Y C4  C9  C 0 1 N N S N N N 134.218 127.329 131.102 -0.929 -0.191 -0.776 C4  A1D9Y 11 
A1D9Y C13 C10 C 0 1 Y N N N N N 135.154 126.240 130.579 -1.541 -1.314 0.022  C13 A1D9Y 12 
A1D9Y C18 C11 C 0 1 Y N N N N N 134.752 125.392 129.560 -1.498 -1.283 1.403  C18 A1D9Y 13 
A1D9Y C17 C12 C 0 1 Y N N N N N 135.616 124.414 129.090 -2.058 -2.313 2.135  C17 A1D9Y 14 
A1D9Y C16 C13 C 0 1 Y N N N N N 136.882 124.287 129.637 -2.662 -3.374 1.486  C16 A1D9Y 15 
A1D9Y C15 C14 C 0 1 Y N N N N N 137.285 125.138 130.654 -2.705 -3.405 0.105  C15 A1D9Y 16 
A1D9Y C14 C15 C 0 1 Y N N N N N 136.422 126.114 131.123 -2.149 -2.372 -0.627 C14 A1D9Y 17 
A1D9Y C   C16 C 0 1 N N S N N N 134.261 128.497 130.128 -1.892 0.997  -0.806 C   A1D9Y 18 
A1D9Y O   O3  O 0 1 N N N N N N 133.765 128.097 128.881 -2.229 1.372  0.533  O   A1D9Y 19 
A1D9Y C3  C17 C 0 1 N N N N N N 133.796 129.164 127.986 -3.104 2.500  0.612  C3  A1D9Y 20 
A1D9Y C2  C18 C 0 1 N N N N N N 132.923 130.304 128.505 -2.447 3.699  -0.077 C2  A1D9Y 21 
A1D9Y N   N1  N 0 1 N N N N N N 133.401 130.732 129.785 -2.122 3.342  -1.465 N   A1D9Y 22 
A1D9Y C1  C19 C 0 1 N N N N N N 133.403 129.624 130.682 -1.223 2.181  -1.509 C1  A1D9Y 23 
A1D9Y H3  H1  H 0 1 N N N N N N 132.149 121.608 128.880 3.594  3.447  1.444  H3  A1D9Y 24 
A1D9Y H2  H2  H 0 1 N N N N N N 133.145 123.081 128.623 3.389  2.440  2.898  H2  A1D9Y 25 
A1D9Y H1  H3  H 0 1 N N N N N N 133.058 122.328 130.251 5.021  2.903  2.358  H1  A1D9Y 26 
A1D9Y H4  H4  H 0 1 N N N N N N 130.728 123.643 128.754 4.720  1.559  0.296  H4  A1D9Y 27 
A1D9Y H5  H5  H 0 1 N N N N N N 130.641 122.890 130.382 4.516  0.553  1.750  H5  A1D9Y 28 
A1D9Y H6  H6  H 0 1 N N N N N N 131.339 122.722 132.142 4.763  -0.513 -0.031 H6  A1D9Y 29 
A1D9Y H7  H7  H 0 1 N N N N N N 131.919 122.948 134.525 4.555  -2.517 -1.445 H7  A1D9Y 30 
A1D9Y H8  H8  H 0 1 N N N N N N 132.981 125.010 135.349 2.346  -3.229 -2.261 H8  A1D9Y 31 
A1D9Y H9  H9  H 0 1 N N N N N N 133.437 126.866 133.792 0.335  -1.941 -1.666 H9  A1D9Y 32 
A1D9Y H10 H10 H 0 1 N N N N N N 134.582 127.669 132.083 -0.740 -0.531 -1.795 H10 A1D9Y 33 
A1D9Y H11 H11 H 0 1 N N N N N N 133.766 125.492 129.131 -1.026 -0.454 1.910  H11 A1D9Y 34 
A1D9Y H12 H12 H 0 1 N N N N N N 135.301 123.751 128.297 -2.024 -2.289 3.214  H12 A1D9Y 35 
A1D9Y H13 H13 H 0 1 N N N N N N 137.555 123.525 129.271 -3.099 -4.179 2.058  H13 A1D9Y 36 
A1D9Y H14 H14 H 0 1 N N N N N N 138.272 125.040 131.081 -3.176 -4.233 -0.403 H14 A1D9Y 37 
A1D9Y H15 H15 H 0 1 N N N N N N 136.738 126.778 131.914 -2.186 -2.394 -1.707 H15 A1D9Y 38 
A1D9Y H16 H16 H 0 1 N N N N N N 135.299 128.849 130.038 -2.798 0.718  -1.345 H16 A1D9Y 39 
A1D9Y H18 H17 H 0 1 N N N N N N 133.418 128.831 127.008 -4.045 2.266  0.115  H18 A1D9Y 40 
A1D9Y H17 H18 H 0 1 N N N N N N 134.832 129.518 127.877 -3.295 2.740  1.658  H17 A1D9Y 41 
A1D9Y H20 H19 H 0 1 N N N N N N 132.964 131.146 127.799 -3.134 4.545  -0.069 H20 A1D9Y 42 
A1D9Y H19 H20 H 0 1 N N N N N N 131.884 129.955 128.600 -1.533 3.967  0.453  H19 A1D9Y 43 
A1D9Y H21 H21 H 0 1 N N N N N N 134.331 131.088 129.692 -2.961 3.170  -2.000 H21 A1D9Y 44 
A1D9Y H24 H23 H 0 1 N N N N N N 133.808 129.944 131.653 -0.289 2.424  -1.002 H24 A1D9Y 45 
A1D9Y H23 H24 H 0 1 N N N N N N 132.372 129.263 130.815 -1.016 1.918  -2.546 H23 A1D9Y 46 
# 
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 
A1D9Y C3  C2  SING N N 1  
A1D9Y C3  O   SING N N 2  
A1D9Y C2  N   SING N N 3  
A1D9Y O   C   SING N N 4  
A1D9Y C17 C18 DOUB Y N 5  
A1D9Y C17 C16 SING Y N 6  
A1D9Y C12 C11 SING N N 7  
A1D9Y C18 C13 SING Y N 8  
A1D9Y C16 C15 DOUB Y N 9  
A1D9Y C11 O2  SING N N 10 
A1D9Y N   C1  SING N N 11 
A1D9Y C   C1  SING N N 12 
A1D9Y C   C4  SING N N 13 
A1D9Y O2  C10 SING N N 14 
A1D9Y C13 C4  SING N N 15 
A1D9Y C13 C14 DOUB Y N 16 
A1D9Y C15 C14 SING Y N 17 
A1D9Y C4  O1  SING N N 18 
A1D9Y O1  C5  SING N N 19 
A1D9Y C10 C5  DOUB Y N 20 
A1D9Y C10 C9  SING Y N 21 
A1D9Y C5  C6  SING Y N 22 
A1D9Y C9  C8  DOUB Y N 23 
A1D9Y C6  C7  DOUB Y N 24 
A1D9Y C8  C7  SING Y N 25 
A1D9Y C12 H3  SING N N 26 
A1D9Y C12 H2  SING N N 27 
A1D9Y C12 H1  SING N N 28 
A1D9Y C11 H4  SING N N 29 
A1D9Y C11 H5  SING N N 30 
A1D9Y C9  H6  SING N N 31 
A1D9Y C8  H7  SING N N 32 
A1D9Y C7  H8  SING N N 33 
A1D9Y C6  H9  SING N N 34 
A1D9Y C4  H10 SING N N 35 
A1D9Y C18 H11 SING N N 36 
A1D9Y C17 H12 SING N N 37 
A1D9Y C16 H13 SING N N 38 
A1D9Y C15 H14 SING N N 39 
A1D9Y C14 H15 SING N N 40 
A1D9Y C   H16 SING N N 41 
A1D9Y C3  H18 SING N N 42 
A1D9Y C3  H17 SING N N 43 
A1D9Y C2  H20 SING N N 44 
A1D9Y C2  H19 SING N N 45 
A1D9Y N   H21 SING N N 46 
A1D9Y C1  H24 SING N N 47 
A1D9Y C1  H23 SING N N 48 
# 
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 
A1D9Y InChI            InChI                1.06  "InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1" 
A1D9Y InChIKey         InChI                1.06  CBQGYUDMJHNJBX-OALUTQOASA-N                                                                                                          
A1D9Y SMILES_CANONICAL CACTVS               3.385 "CCOc1ccccc1O[C@H]([C@@H]2CNCCO2)c3ccccc3"                                                                                           
A1D9Y SMILES           CACTVS               3.385 "CCOc1ccccc1O[CH]([CH]2CNCCO2)c3ccccc3"                                                                                              
A1D9Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOc1ccccc1O[C@@H](c2ccccc2)[C@@H]3CNCCO3"                                                                                          
A1D9Y SMILES           "OpenEye OEToolkits" 2.0.7 "CCOc1ccccc1OC(c2ccccc2)C3CNCCO3"                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1D9Y 
_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        "(2~{S})-2-[(~{S})-(2-ethoxyphenoxy)-phenyl-methyl]morpholine" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1D9Y 
_pdbx_chem_comp_synonyms.name         Esreboxetine 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D9Y "Create component" 2024-07-15 PDBC 
A1D9Y "Initial release"  2024-09-11 RCSB 
# 
