data_A1D61
# 
_chem_comp.id                                    A1D61 
_chem_comp.name                                  "(~{E})-2-(2,5-dimethoxyphenyl)-~{N}-[2-(4-hydroxyphenyl)ethyl]-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H27 N O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-22 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        449.496 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D61 
_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        8YQO 
_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 
A1D61 C01 C1  C 0 1 Y N N N N N 147.318 132.366 181.170 -1.615 3.296  0.033  C01 A1D61 1  
A1D61 C04 C2  C 0 1 Y N N N N N 147.499 132.028 179.829 -1.843 2.513  1.157  C04 A1D61 2  
A1D61 C06 C3  C 0 1 Y N N N N N 144.950 131.953 180.957 -0.728 1.394  -1.127 C06 A1D61 3  
A1D61 C02 C4  C 0 1 Y N N N N N 146.046 132.326 181.734 -1.062 2.737  -1.104 C02 A1D61 4  
A1D61 C03 C5  C 0 1 Y N N N N N 146.404 131.652 179.048 -1.517 1.168  1.145  C03 A1D61 5  
A1D61 C10 C6  C 0 1 Y N N N N N 145.128 131.606 179.611 -0.959 0.599  0.001  C10 A1D61 6  
A1D61 C11 C7  C 0 1 N N N N N N 143.903 131.200 178.737 -0.609 -0.840 -0.019 C11 A1D61 7  
A1D61 C13 C8  C 0 1 N N N N N N 143.601 129.873 179.494 0.802  -1.253 0.018  C13 A1D61 8  
A1D61 C15 C9  C 0 1 N N N N N N 144.425 127.607 180.413 3.181  -0.736 0.105  C15 A1D61 9  
A1D61 C16 C10 C 0 1 N N N N N N 143.508 126.690 179.559 4.075  0.504  0.161  C16 A1D61 10 
A1D61 C08 C11 C 0 1 N N N N N N 149.553 133.172 179.726 -2.698 4.463  2.216  C08 A1D61 11 
A1D61 C09 C12 C 0 1 N N N N N N 143.589 132.577 182.790 0.013  1.715  -3.364 C09 A1D61 12 
A1D61 C17 C13 C 0 1 Y N N N N N 143.476 125.231 180.063 5.521  0.080  0.198  C17 A1D61 13 
A1D61 C18 C14 C 0 1 Y N N N N N 142.276 124.688 180.518 6.221  -0.088 -0.982 C18 A1D61 14 
A1D61 C19 C15 C 0 1 Y N N N N N 142.236 123.373 180.973 7.546  -0.477 -0.951 C19 A1D61 15 
A1D61 C20 C16 C 0 1 Y N N N N N 144.593 123.140 180.512 7.471  -0.523 1.449  C20 A1D61 16 
A1D61 C21 C17 C 0 1 Y N N N N N 144.635 124.457 180.059 6.146  -0.134 1.412  C21 A1D61 17 
A1D61 C22 C18 C 0 1 Y N N N N N 143.392 122.599 180.970 8.174  -0.699 0.266  C22 A1D61 18 
A1D61 C24 C19 C 0 1 N N N N N N 143.299 131.796 177.692 -1.593 -1.779 -0.070 C24 A1D61 19 
A1D61 C25 C20 C 0 1 Y N N N N N 143.991 133.129 177.299 -2.990 -1.369 -0.255 C25 A1D61 20 
A1D61 C26 C21 C 0 1 Y N N N N N 144.075 134.191 178.200 -4.021 -2.085 0.367  C26 A1D61 21 
A1D61 C27 C22 C 0 1 Y N N N N N 145.175 134.448 175.648 -4.609 0.125  -1.220 C27 A1D61 22 
A1D61 C28 C23 C 0 1 Y N N N N N 144.544 133.261 176.022 -3.297 -0.257 -1.049 C28 A1D61 23 
A1D61 C29 C24 C 0 1 Y N N N N N 145.261 135.507 176.550 -5.630 -0.589 -0.608 C29 A1D61 24 
A1D61 C31 C25 C 0 1 Y N N N N N 144.709 135.376 177.825 -5.333 -1.694 0.189  C31 A1D61 25 
A1D61 C33 C26 C 0 1 N N N N N N 146.071 136.532 179.340 -5.960 -3.512 1.589  C33 A1D61 26 
A1D61 N14 N1  N 0 1 N N N N N N 144.688 128.879 179.696 1.776  -0.324 0.069  N14 A1D61 27 
A1D61 O05 O1  O 0 1 N N N N N N 148.793 132.073 179.274 -2.387 3.070  2.272  O05 A1D61 28 
A1D61 O07 O2  O 0 1 N N N N N N 143.664 131.921 181.540 -0.185 0.846  -2.247 O07 A1D61 29 
A1D61 O12 O3  O 0 1 N N N N N N 142.506 129.665 179.911 1.089  -2.435 0.002  O12 A1D61 30 
A1D61 O23 O4  O 0 1 N N N N N N 143.340 121.272 181.428 9.478  -1.081 0.300  O23 A1D61 31 
A1D61 O30 O5  O 0 1 N N N N N N 145.900 136.705 176.177 -6.922 -0.207 -0.781 O30 A1D61 32 
A1D61 O32 O6  O 0 1 N N N N N N 144.799 136.445 178.735 -6.336 -2.391 0.786  O32 A1D61 33 
A1D61 H1  H1  H 0 1 N N N N N N 148.166 132.659 181.772 -1.874 4.344  0.046  H1  A1D61 34 
A1D61 H2  H2  H 0 1 N N N N N N 145.908 132.584 182.774 -0.891 3.350  -1.977 H2  A1D61 35 
A1D61 H3  H3  H 0 1 N N N N N N 146.545 131.397 178.008 -1.698 0.559  2.019  H3  A1D61 36 
A1D61 H5  H5  H 0 1 N N N N N N 143.930 127.825 181.371 3.414  -1.312 -0.790 H5  A1D61 37 
A1D61 H6  H6  H 0 1 N N N N N N 145.379 127.093 180.602 3.357  -1.350 0.988  H6  A1D61 38 
A1D61 H7  H7  H 0 1 N N N N N N 143.875 126.695 178.522 3.899  1.119  -0.723 H7  A1D61 39 
A1D61 H8  H8  H 0 1 N N N N N N 142.485 127.093 179.587 3.842  1.081  1.056  H8  A1D61 40 
A1D61 H9  H9  H 0 1 N N N N N N 150.548 133.148 179.257 -3.125 4.779  3.168  H9  A1D61 41 
A1D61 H10 H10 H 0 1 N N N N N N 149.042 134.107 179.454 -1.789 5.031  2.019  H10 A1D61 42 
A1D61 H11 H11 H 0 1 N N N N N N 149.662 133.118 180.819 -3.419 4.643  1.418  H11 A1D61 43 
A1D61 H12 H12 H 0 1 N N N N N N 142.562 132.510 183.179 0.451  1.153  -4.188 H12 A1D61 44 
A1D61 H13 H13 H 0 1 N N N N N N 144.281 132.097 183.498 -0.945 2.130  -3.676 H13 A1D61 45 
A1D61 H14 H14 H 0 1 N N N N N N 143.866 133.634 182.666 0.685  2.525  -3.079 H14 A1D61 46 
A1D61 H15 H15 H 0 1 N N N N N N 141.377 125.287 180.518 5.732  0.084  -1.930 H15 A1D61 47 
A1D61 H16 H16 H 0 1 N N N N N N 141.307 122.953 181.329 8.093  -0.609 -1.873 H16 A1D61 48 
A1D61 H17 H17 H 0 1 N N N N N N 145.490 122.539 180.508 7.958  -0.695 2.398  H17 A1D61 49 
A1D61 H18 H18 H 0 1 N N N N N N 145.565 124.878 179.705 5.598  0.002  2.333  H18 A1D61 50 
A1D61 H19 H19 H 0 1 N N N N N N 142.434 131.394 177.186 -1.346 -2.826 0.024  H19 A1D61 51 
A1D61 H21 H21 H 0 1 N N N N N N 143.649 134.096 179.188 -3.789 -2.941 0.984  H21 A1D61 52 
A1D61 H22 H22 H 0 1 N N N N N N 145.597 134.546 174.659 -4.844 0.983  -1.833 H22 A1D61 53 
A1D61 H23 H23 H 0 1 N N N N N N 144.483 132.441 175.322 -2.505 0.301  -1.526 H23 A1D61 54 
A1D61 H24 H24 H 0 1 N N N N N N 146.088 137.381 180.040 -5.313 -3.178 2.399  H24 A1D61 55 
A1D61 H25 H25 H 0 1 N N N N N N 146.281 135.601 179.888 -6.853 -3.977 2.005  H25 A1D61 56 
A1D61 H26 H26 H 0 1 N N N N N N 146.836 136.681 178.564 -5.426 -4.236 0.973  H26 A1D61 57 
A1D61 H27 H27 H 0 1 N N N N N N 145.605 129.070 179.345 1.546  0.619  0.082  H27 A1D61 58 
A1D61 H28 H28 H 0 1 N N N N N N 142.454 121.065 181.701 9.607  -2.039 0.288  H28 A1D61 59 
A1D61 H29 H29 H 0 1 N N N N N N 145.871 137.319 176.902 -7.355 -0.620 -1.541 H29 A1D61 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 
A1D61 C27 C28 DOUB Y N 1  
A1D61 C27 C29 SING Y N 2  
A1D61 C28 C25 SING Y N 3  
A1D61 O30 C29 SING N N 4  
A1D61 C29 C31 DOUB Y N 5  
A1D61 C25 C24 SING N N 6  
A1D61 C25 C26 DOUB Y N 7  
A1D61 C24 C11 DOUB N E 8  
A1D61 C31 C26 SING Y N 9  
A1D61 C31 O32 SING N N 10 
A1D61 O32 C33 SING N N 11 
A1D61 C11 C13 SING N N 12 
A1D61 C11 C10 SING N N 13 
A1D61 C03 C10 DOUB Y N 14 
A1D61 C03 C04 SING Y N 15 
A1D61 O05 C08 SING N N 16 
A1D61 O05 C04 SING N N 17 
A1D61 C13 N14 SING N N 18 
A1D61 C13 O12 DOUB N N 19 
A1D61 C16 C17 SING N N 20 
A1D61 C16 C15 SING N N 21 
A1D61 C10 C06 SING Y N 22 
A1D61 N14 C15 SING N N 23 
A1D61 C04 C01 DOUB Y N 24 
A1D61 C21 C17 DOUB Y N 25 
A1D61 C21 C20 SING Y N 26 
A1D61 C17 C18 SING Y N 27 
A1D61 C20 C22 DOUB Y N 28 
A1D61 C18 C19 DOUB Y N 29 
A1D61 C06 O07 SING N N 30 
A1D61 C06 C02 DOUB Y N 31 
A1D61 C22 C19 SING Y N 32 
A1D61 C22 O23 SING N N 33 
A1D61 C01 C02 SING Y N 34 
A1D61 O07 C09 SING N N 35 
A1D61 C01 H1  SING N N 36 
A1D61 C02 H2  SING N N 37 
A1D61 C03 H3  SING N N 38 
A1D61 C15 H5  SING N N 39 
A1D61 C15 H6  SING N N 40 
A1D61 C16 H7  SING N N 41 
A1D61 C16 H8  SING N N 42 
A1D61 C08 H9  SING N N 43 
A1D61 C08 H10 SING N N 44 
A1D61 C08 H11 SING N N 45 
A1D61 C09 H12 SING N N 46 
A1D61 C09 H13 SING N N 47 
A1D61 C09 H14 SING N N 48 
A1D61 C18 H15 SING N N 49 
A1D61 C19 H16 SING N N 50 
A1D61 C20 H17 SING N N 51 
A1D61 C21 H18 SING N N 52 
A1D61 C24 H19 SING N N 53 
A1D61 C26 H21 SING N N 54 
A1D61 C27 H22 SING N N 55 
A1D61 C28 H23 SING N N 56 
A1D61 C33 H24 SING N N 57 
A1D61 C33 H25 SING N N 58 
A1D61 C33 H26 SING N N 59 
A1D61 N14 H27 SING N N 60 
A1D61 O23 H28 SING N N 61 
A1D61 O30 H29 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 
A1D61 InChI            InChI                1.06  "InChI=1S/C26H27NO6/c1-31-20-9-11-24(32-2)21(16-20)22(14-18-6-10-23(29)25(15-18)33-3)26(30)27-13-12-17-4-7-19(28)8-5-17/h4-11,14-16,28-29H,12-13H2,1-3H3,(H,27,30)/b22-14+" 
A1D61 InChIKey         InChI                1.06  ZZTHOXZXWINLQI-HYARGMPZSA-N                                                                                                                                                 
A1D61 SMILES_CANONICAL CACTVS               3.385 "COc1ccc(OC)c(c1)\C(=C/c2ccc(O)c(OC)c2)C(=O)NCCc3ccc(O)cc3"                                                                                                                 
A1D61 SMILES           CACTVS               3.385 "COc1ccc(OC)c(c1)C(=Cc2ccc(O)c(OC)c2)C(=O)NCCc3ccc(O)cc3"                                                                                                                   
A1D61 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(c(c1)/C(=C\c2ccc(c(c2)OC)O)/C(=O)NCCc3ccc(cc3)O)OC"                                                                                                                
A1D61 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc(c(c1)C(=Cc2ccc(c(c2)OC)O)C(=O)NCCc3ccc(cc3)O)OC"                                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1D61 
_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        "(~{E})-2-(2,5-dimethoxyphenyl)-~{N}-[2-(4-hydroxyphenyl)ethyl]-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D61 "Create component" 2024-03-22 PDBC 
A1D61 "Initial release"  2025-03-26 RCSB 
# 
