data_A1EFR
# 
_chem_comp.id                                    A1EFR 
_chem_comp.name                                  "(2~{S})-1-[2-methoxy-4-[(~{E})-prop-1-enyl]phenoxy]-3-[4-(phenylmethyl)piperazin-1-yl]propan-2-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H32 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-12 
_chem_comp.pdbx_modified_date                    2025-11-14 
_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                        396.522 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EFR 
_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        9KE3 
_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 
A1EFR C11 C1  C 0 1 N N N N N N 108.215 143.119 122.607 -1.564 -0.004 -0.339 C11 A1EFR 1  
A1EFR C16 C2  C 0 1 N N N N N N 109.654 139.027 118.813 3.766  -1.990 0.707  C16 A1EFR 2  
A1EFR C12 C3  C 0 1 N N S N N N 109.243 142.482 121.615 -0.264 -0.803 -0.436 C12 A1EFR 3  
A1EFR C15 C4  C 0 1 N N N N N N 109.039 139.631 120.050 2.501  -1.133 0.795  C15 A1EFR 4  
A1EFR C13 C5  C 0 1 N N N N N N 109.391 141.020 121.822 0.923  0.161  -0.508 C13 A1EFR 5  
A1EFR C20 C6  C 0 1 N N N N N N 110.407 137.080 118.915 5.210  -0.087 1.110  C20 A1EFR 6  
A1EFR C21 C7  C 0 1 Y N N N N N 111.626 136.177 119.179 6.491  0.571  0.666  C21 A1EFR 7  
A1EFR C22 C8  C 0 1 Y N N N N N 111.458 135.004 119.824 6.451  1.641  -0.209 C22 A1EFR 8  
A1EFR C23 C9  C 0 1 Y N N N N N 112.555 134.193 120.052 7.626  2.245  -0.616 C23 A1EFR 9  
A1EFR C24 C10 C 0 1 Y N N N N N 113.824 134.565 119.622 8.840  1.778  -0.149 C24 A1EFR 10 
A1EFR C25 C11 C 0 1 Y N N N N N 113.980 135.729 118.973 8.880  0.708  0.725  C25 A1EFR 11 
A1EFR C26 C12 C 0 1 Y N N N N N 112.878 136.547 118.746 7.705  0.108  1.137  C26 A1EFR 12 
A1EFR C01 C13 C 0 1 N N N N N N 106.594 147.743 129.923 -9.279 3.319  0.353  C01 A1EFR 13 
A1EFR C02 C14 C 0 1 N N N N N N 106.887 147.310 128.469 -7.909 2.702  0.230  C02 A1EFR 14 
A1EFR C03 C15 C 0 1 N N N N N N 107.549 146.139 128.300 -7.766 1.386  0.300  C03 A1EFR 15 
A1EFR C04 C16 C 0 1 Y N N N N N 107.860 145.657 126.947 -6.423 0.781  0.180  C04 A1EFR 16 
A1EFR C05 C17 C 0 1 Y N N N N N 108.478 144.434 126.804 -6.270 -0.604 0.253  C05 A1EFR 17 
A1EFR C06 C18 C 0 1 Y N N N N N 108.780 143.943 125.480 -5.012 -1.165 0.139  C06 A1EFR 18 
A1EFR C07 C19 C 0 1 Y N N N N N 108.441 144.709 124.342 -3.899 -0.348 -0.048 C07 A1EFR 19 
A1EFR C08 C20 C 0 1 Y N N N N N 107.797 145.983 124.518 -4.051 1.029  -0.121 C08 A1EFR 20 
A1EFR C09 C21 C 0 1 Y N N N N N 107.506 146.457 125.797 -5.305 1.594  -0.013 C09 A1EFR 21 
A1EFR C18 C22 C 0 1 N N N N N N 110.986 138.406 120.548 4.545  -0.647 -1.151 C18 A1EFR 22 
A1EFR C19 C23 C 0 1 N N N N N N 111.066 139.867 121.042 3.280  0.209  -1.062 C19 A1EFR 23 
A1EFR C29 C24 C 0 1 N N N N N N 110.352 142.611 126.512 -6.044 -3.292 0.404  C29 A1EFR 24 
A1EFR N14 N1  N 0 1 N N N N N N 109.975 140.500 120.724 2.175  -0.606 -0.537 N14 A1EFR 25 
A1EFR N17 N2  N 0 1 N N N N N N 110.701 138.278 119.173 4.871  -1.175 0.182  N17 A1EFR 26 
A1EFR O10 O1  O 0 1 N N N N N N 108.722 144.305 123.002 -2.662 -0.900 -0.154 O10 A1EFR 27 
A1EFR O27 O2  O 0 1 N N N N N N 110.553 143.048 121.906 -0.290 -1.615 -1.611 O27 A1EFR 28 
A1EFR O28 O3  O 0 1 N N N N N N 109.381 142.769 125.419 -4.860 -2.515 0.210  O28 A1EFR 29 
A1EFR H1  H1  H 0 1 N N N N N N 107.250 143.271 122.102 -1.508 0.681  0.508  H1  A1EFR 30 
A1EFR H2  H2  H 0 1 N N N N N N 108.074 142.461 123.477 -1.711 0.565  -1.257 H2  A1EFR 31 
A1EFR H3  H3  H 0 1 N N N N N N 109.988 139.828 118.137 4.026  -2.358 1.699  H3  A1EFR 32 
A1EFR H4  H4  H 0 1 N N N N N N 108.910 138.400 118.299 3.588  -2.834 0.040  H4  A1EFR 33 
A1EFR H5  H5  H 0 1 N N N N N N 108.939 142.699 120.580 -0.162 -1.439 0.443  H5  A1EFR 34 
A1EFR H6  H6  H 0 1 N N N N N N 108.151 140.213 119.762 1.673  -1.743 1.157  H6  A1EFR 35 
A1EFR H7  H7  H 0 1 N N N N N N 108.742 138.823 120.735 2.670  -0.305 1.483  H7  A1EFR 36 
A1EFR H8  H8  H 0 1 N N N N N N 108.402 140.562 121.971 0.846  0.765  -1.412 H8  A1EFR 37 
A1EFR H9  H9  H 0 1 N N N N N N 110.020 140.830 122.704 0.916  0.812  0.366  H9  A1EFR 38 
A1EFR H10 H10 H 0 1 N N N N N N 109.571 136.763 119.556 5.339  -0.493 2.113  H10 A1EFR 39 
A1EFR H11 H11 H 0 1 N N N N N N 110.112 136.996 117.859 4.406  0.649  1.116  H11 A1EFR 40 
A1EFR H12 H12 H 0 1 N N N N N N 110.477 134.701 120.159 5.502  2.005  -0.574 H12 A1EFR 41 
A1EFR H13 H13 H 0 1 N N N N N N 112.424 133.256 120.572 7.595  3.080  -1.300 H13 A1EFR 42 
A1EFR H14 H14 H 0 1 N N N N N N 114.674 133.925 119.808 9.758  2.250  -0.468 H14 A1EFR 43 
A1EFR H15 H15 H 0 1 N N N N N N 114.958 136.030 118.628 9.830  0.344  1.089  H15 A1EFR 44 
A1EFR H16 H16 H 0 1 N N N N N N 113.007 137.483 118.224 7.736  -0.728 1.820  H16 A1EFR 45 
A1EFR H17 H17 H 0 1 N N N N N N 106.056 148.703 129.919 -9.198 4.403  0.272  H17 A1EFR 46 
A1EFR H18 H18 H 0 1 N N N N N N 105.975 146.978 130.416 -9.920 2.942  -0.444 H18 A1EFR 47 
A1EFR H19 H19 H 0 1 N N N N N N 107.542 147.856 130.470 -9.709 3.058  1.320  H19 A1EFR 48 
A1EFR H20 H20 H 0 1 N N N N N N 106.579 147.912 127.627 -7.044 3.333  0.086  H20 A1EFR 49 
A1EFR H21 H21 H 0 1 N N N N N N 107.848 145.560 129.161 -8.631 0.756  0.445  H21 A1EFR 50 
A1EFR H22 H22 H 0 1 N N N N N N 108.734 143.848 127.674 -7.134 -1.237 0.398  H22 A1EFR 51 
A1EFR H23 H23 H 0 1 N N N N N N 107.537 146.577 123.654 -3.186 1.659  -0.266 H23 A1EFR 52 
A1EFR H24 H24 H 0 1 N N N N N N 107.021 147.413 125.927 -5.421 2.666  -0.070 H24 A1EFR 53 
A1EFR H25 H25 H 0 1 N N N N N N 110.195 137.893 121.114 4.376  -1.476 -1.838 H25 A1EFR 54 
A1EFR H26 H26 H 0 1 N N N N N N 111.953 137.921 120.747 5.373  -0.037 -1.513 H26 A1EFR 55 
A1EFR H27 H27 H 0 1 N N N N N N 111.188 139.877 122.135 3.458  1.053  -0.396 H27 A1EFR 56 
A1EFR H28 H28 H 0 1 N N N N N N 111.927 140.365 120.572 3.020  0.578  -2.055 H28 A1EFR 57 
A1EFR H29 H29 H 0 1 N N N N N N 110.835 141.626 126.434 -5.782 -4.349 0.442  H29 A1EFR 58 
A1EFR H30 H30 H 0 1 N N N N N N 111.115 143.400 126.441 -6.520 -3.001 1.340  H30 A1EFR 59 
A1EFR H31 H31 H 0 1 N N N N N N 109.832 142.689 127.478 -6.732 -3.118 -0.424 H31 A1EFR 60 
A1EFR H34 H34 H 0 1 N N N N N N 110.524 143.991 121.791 -0.379 -1.114 -2.434 H34 A1EFR 61 
# 
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 
A1EFR C26 C25 DOUB Y N 1  
A1EFR C26 C21 SING Y N 2  
A1EFR C16 N17 SING N N 3  
A1EFR C16 C15 SING N N 4  
A1EFR C20 N17 SING N N 5  
A1EFR C20 C21 SING N N 6  
A1EFR C25 C24 SING Y N 7  
A1EFR N17 C18 SING N N 8  
A1EFR C21 C22 DOUB Y N 9  
A1EFR C24 C23 DOUB Y N 10 
A1EFR C22 C23 SING Y N 11 
A1EFR C15 N14 SING N N 12 
A1EFR C18 C19 SING N N 13 
A1EFR N14 C19 SING N N 14 
A1EFR N14 C13 SING N N 15 
A1EFR C12 C13 SING N N 16 
A1EFR C12 O27 SING N N 17 
A1EFR C12 C11 SING N N 18 
A1EFR C11 O10 SING N N 19 
A1EFR O10 C07 SING N N 20 
A1EFR C07 C08 DOUB Y N 21 
A1EFR C07 C06 SING Y N 22 
A1EFR C08 C09 SING Y N 23 
A1EFR O28 C06 SING N N 24 
A1EFR O28 C29 SING N N 25 
A1EFR C06 C05 DOUB Y N 26 
A1EFR C09 C04 DOUB Y N 27 
A1EFR C05 C04 SING Y N 28 
A1EFR C04 C03 SING N N 29 
A1EFR C03 C02 DOUB N E 30 
A1EFR C02 C01 SING N N 31 
A1EFR C11 H1  SING N N 32 
A1EFR C11 H2  SING N N 33 
A1EFR C16 H3  SING N N 34 
A1EFR C16 H4  SING N N 35 
A1EFR C12 H5  SING N N 36 
A1EFR C15 H6  SING N N 37 
A1EFR C15 H7  SING N N 38 
A1EFR C13 H8  SING N N 39 
A1EFR C13 H9  SING N N 40 
A1EFR C20 H10 SING N N 41 
A1EFR C20 H11 SING N N 42 
A1EFR C22 H12 SING N N 43 
A1EFR C23 H13 SING N N 44 
A1EFR C24 H14 SING N N 45 
A1EFR C25 H15 SING N N 46 
A1EFR C26 H16 SING N N 47 
A1EFR C01 H17 SING N N 48 
A1EFR C01 H18 SING N N 49 
A1EFR C01 H19 SING N N 50 
A1EFR C02 H20 SING N N 51 
A1EFR C03 H21 SING N N 52 
A1EFR C05 H22 SING N N 53 
A1EFR C08 H23 SING N N 54 
A1EFR C09 H24 SING N N 55 
A1EFR C18 H25 SING N N 56 
A1EFR C18 H26 SING N N 57 
A1EFR C19 H27 SING N N 58 
A1EFR C19 H28 SING N N 59 
A1EFR C29 H29 SING N N 60 
A1EFR C29 H30 SING N N 61 
A1EFR C29 H31 SING N N 62 
A1EFR O27 H34 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 
A1EFR InChI            InChI                1.06  "InChI=1S/C24H32N2O3/c1-3-7-20-10-11-23(24(16-20)28-2)29-19-22(27)18-26-14-12-25(13-15-26)17-21-8-5-4-6-9-21/h3-11,16,22,27H,12-15,17-19H2,1-2H3/b7-3+/t22-/m0/s1" 
A1EFR InChIKey         InChI                1.06  GXTSPQLTLPKKOH-RJOTYRNVSA-N                                                                                                                                        
A1EFR SMILES_CANONICAL CACTVS               3.385 "COc1cc(\C=C\C)ccc1OC[C@@H](O)CN2CCN(CC2)Cc3ccccc3"                                                                                                                
A1EFR SMILES           CACTVS               3.385 "COc1cc(C=CC)ccc1OC[CH](O)CN2CCN(CC2)Cc3ccccc3"                                                                                                                    
A1EFR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C/C=C/c1ccc(c(c1)OC)OC[C@H](CN2CCN(CC2)Cc3ccccc3)O"                                                                                                               
A1EFR SMILES           "OpenEye OEToolkits" 2.0.7 "CC=Cc1ccc(c(c1)OC)OCC(CN2CCN(CC2)Cc3ccccc3)O"                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1EFR 
_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})-1-[2-methoxy-4-[(~{E})-prop-1-enyl]phenoxy]-3-[4-(phenylmethyl)piperazin-1-yl]propan-2-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EFR "Create component" 2024-11-12 PDBC 
A1EFR "Modify synonyms"  2025-08-25 PDBC 
A1EFR "Initial release"  2025-11-19 RCSB 
# 
