data_A1EDS
# 
_chem_comp.id                                    A1EDS 
_chem_comp.name                                  "(12~{R})-7-[(4-chlorophenyl)methyl]-12-(ethoxymethyl)-11-[(3-fluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),5-dien-8-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H28 Cl F N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-16 
_chem_comp.pdbx_modified_date                    2025-12-26 
_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                        482.978 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EDS 
_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        9JOP 
_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 
A1EDS C13  C1  C  0 1 Y N N N N N 67.482 -45.177 6.859  4.933  -1.652 -0.134 C13  A1EDS 1  
A1EDS C15  C2  C  0 1 Y N N N N N 67.062 -43.032 5.869  4.679  -3.914 -0.887 C15  A1EDS 2  
A1EDS C17  C3  C  0 1 Y N N N N N 66.292 -43.504 8.083  3.179  -3.020 0.752  C17  A1EDS 3  
A1EDS C22  C4  C  0 1 N N N N N N 60.308 -48.627 6.623  -3.013 -0.377 -2.022 C22  A1EDS 4  
A1EDS C24  C5  C  0 1 Y N N N N N 58.224 -47.878 5.488  -5.125 0.323  -0.876 C24  A1EDS 5  
A1EDS C26  C6  C  0 1 Y N N N N N 57.889 -45.629 4.781  -6.188 -1.079 0.749  C26  A1EDS 6  
A1EDS C28  C7  C  0 1 Y N N N N N 59.133 -45.284 5.265  -5.202 -2.034 0.570  C28  A1EDS 7  
A1EDS C01  C8  C  0 1 N N N N N N 65.455 -43.116 13.738 6.111  3.447  0.022  C01  A1EDS 8  
A1EDS C02  C9  C  0 1 N N N N N N 65.774 -44.585 13.479 5.347  3.079  1.296  C02  A1EDS 9  
A1EDS C04  C10 C  0 1 N N N N N N 65.994 -46.168 11.806 3.330  2.041  2.070  C04  A1EDS 10 
A1EDS C05  C11 C  0 1 N N R N N N 65.293 -46.616 10.519 2.051  1.359  1.580  C05  A1EDS 11 
A1EDS C06  C12 C  0 1 N N N N N N 63.692 -46.671 10.925 1.294  2.296  0.639  C06  A1EDS 12 
A1EDS C07  C13 C  0 1 N N N N N N 62.910 -47.129 9.912  0.174  1.552  -0.042 C07  A1EDS 13 
A1EDS C08  C14 C  0 1 N N N N N N 63.465 -47.113 8.530  0.132  0.210  -0.080 C08  A1EDS 14 
A1EDS C09  C15 C  0 1 N N N N N N 64.790 -46.614 8.244  1.186  -0.648 0.567  C09  A1EDS 15 
A1EDS C11  C16 C  0 1 N N N N N N 66.685 -45.715 9.203  3.388  -0.663 1.568  C11  A1EDS 16 
A1EDS C12  C17 C  0 1 Y N N N N N 66.823 -44.776 8.006  3.846  -1.810 0.705  C12  A1EDS 17 
A1EDS C14  C18 C  0 1 Y N N N N N 67.598 -44.304 5.790  5.351  -2.704 -0.931 C14  A1EDS 18 
A1EDS C16  C19 C  0 1 Y N N N N N 66.407 -42.633 7.019  3.592  -4.070 -0.048 C16  A1EDS 19 
A1EDS C19  C20 C  0 1 N N N N N N 62.570 -47.634 7.317  -0.942 -0.431 -0.751 C19  A1EDS 20 
A1EDS C23  C21 C  0 1 Y N N N N N 59.468 -47.537 5.979  -4.135 -0.626 -1.047 C23  A1EDS 21 
A1EDS C25  C22 C  0 1 Y N N N N N 57.431 -46.923 4.890  -6.152 0.097  0.022  C25  A1EDS 22 
A1EDS C29  C23 C  0 1 Y N N N N N 59.928 -46.240 5.865  -4.174 -1.804 -0.324 C29  A1EDS 23 
A1EDS C30  C24 C  0 1 N N N N N N 60.770 -48.089 9.023  -1.865 1.681  -1.286 C30  A1EDS 24 
A1EDS C32  C25 C  0 1 N N N N N N 59.461 -48.330 10.921 -2.301 3.906  -1.520 C32  A1EDS 25 
A1EDS C33  C26 C  0 1 N N N N N N 60.791 -47.751 11.301 -0.992 3.749  -0.725 C33  A1EDS 26 
A1EDS F18  F1  F  0 1 N N N N N N 68.241 -44.682 4.655  6.413  -2.551 -1.752 F18  A1EDS 27 
A1EDS N10  N1  N  0 1 N N N N N N 65.481 -45.917 9.484  2.396  0.135  0.836  N10  A1EDS 28 
A1EDS N21  N2  N  0 1 N N N N N N 61.197 -48.116 7.641  -1.909 0.296  -1.333 N21  A1EDS 29 
A1EDS N31  N3  N  0 1 N N N N N N 59.458 -48.536 9.508  -2.718 2.526  -1.794 N31  A1EDS 30 
A1EDS N34  N4  N  0 1 N N N N N N 61.578 -47.622 10.078 -0.821 2.288  -0.640 N34  A1EDS 31 
A1EDS O03  O1  O  0 1 N N N N N N 65.650 -44.856 12.115 4.124  2.429  0.946  O03  A1EDS 32 
A1EDS O20  O2  O  0 1 N N N N N N 62.964 -47.636 6.210  -0.986 -1.647 -0.798 O20  A1EDS 33 
A1EDS CL27 CL1 CL 0 0 N N N N N N 56.870 -44.403 4.009  -7.477 -1.364 1.877  CL27 A1EDS 34 
A1EDS H131 H1  H  0 0 N N N N N N 67.905 -46.169 6.797  5.454  -0.706 -0.171 H131 A1EDS 35 
A1EDS H151 H2  H  0 0 N N N N N N 67.155 -42.352 5.035  5.001  -4.734 -1.512 H151 A1EDS 36 
A1EDS H171 H3  H  0 0 N N N N N N 65.783 -43.189 8.982  2.330  -3.143 1.408  H171 A1EDS 37 
A1EDS H221 H4  H  0 0 N N N N N N 59.634 -49.366 7.082  -2.664 -1.328 -2.425 H221 A1EDS 38 
A1EDS H222 H5  H  0 0 N N N N N N 60.910 -49.115 5.842  -3.372 0.253  -2.835 H222 A1EDS 39 
A1EDS H241 H6  H  0 0 N N N N N N 57.871 -48.895 5.573  -5.095 1.243  -1.440 H241 A1EDS 40 
A1EDS H281 H7  H  0 0 N N N N N N 59.485 -44.267 5.175  -5.230 -2.952 1.137  H281 A1EDS 41 
A1EDS H011 H8  H  0 0 N N N N N N 65.553 -42.903 14.813 6.330  2.542  -0.544 H011 A1EDS 42 
A1EDS H012 H9  H  0 0 N N N N N N 66.156 -42.484 13.174 5.503  4.118  -0.585 H012 A1EDS 43 
A1EDS H013 H10 H  0 0 N N N N N N 64.426 -42.902 13.414 7.044  3.943  0.289  H013 A1EDS 44 
A1EDS H021 H11 H  0 0 N N N N N N 65.073 -45.217 14.043 5.955  2.408  1.903  H021 A1EDS 45 
A1EDS H022 H12 H  0 0 N N N N N N 66.803 -44.799 13.803 5.128  3.984  1.862  H022 A1EDS 46 
A1EDS H042 H13 H  0 0 N N N N N N 65.689 -46.827 12.633 3.069  2.925  2.652  H042 A1EDS 47 
A1EDS H041 H14 H  0 0 N N N N N N 67.083 -46.234 11.667 3.896  1.349  2.693  H041 A1EDS 48 
A1EDS H051 H15 H  0 0 N N N N N N 65.589 -47.660 10.341 1.421  1.105  2.432  H051 A1EDS 49 
A1EDS H062 H16 H  0 0 N N N N N N 63.362 -45.657 11.194 0.881  3.127  1.212  H062 A1EDS 50 
A1EDS H061 H17 H  0 0 N N N N N N 63.571 -47.337 11.792 1.980  2.683  -0.115 H061 A1EDS 51 
A1EDS H091 H18 H  0 0 N N N N N N 65.419 -47.458 7.924  0.799  -1.046 1.505  H091 A1EDS 52 
A1EDS H092 H19 H  0 0 N N N N N N 64.717 -45.880 7.428  1.435  -1.475 -0.098 H092 A1EDS 53 
A1EDS H111 H20 H  0 0 N N N N N N 67.163 -46.676 8.962  2.939  -1.053 2.481  H111 A1EDS 54 
A1EDS H112 H21 H  0 0 N N N N N N 67.186 -45.264 10.072 4.243  -0.036 1.823  H112 A1EDS 55 
A1EDS H161 H22 H  0 0 N N N N N N 65.986 -41.641 7.085  3.065  -5.012 -0.016 H161 A1EDS 56 
A1EDS H251 H23 H  0 0 N N N N N N 56.456 -47.188 4.509  -6.925 0.839  0.156  H251 A1EDS 57 
A1EDS H291 H24 H  0 0 N N N N N N 60.904 -45.975 6.243  -3.404 -2.549 -0.465 H291 A1EDS 58 
A1EDS H322 H25 H  0 0 N N N N N N 58.657 -47.632 11.198 -3.053 4.420  -0.922 H322 A1EDS 59 
A1EDS H321 H26 H  0 0 N N N N N N 59.309 -49.289 11.439 -2.121 4.444  -2.451 H321 A1EDS 60 
A1EDS H331 H27 H  0 0 N N N N N N 61.303 -48.419 12.009 -0.159 4.203  -1.262 H331 A1EDS 61 
A1EDS H332 H28 H  0 0 N N N N N N 60.652 -46.763 11.764 -1.091 4.186  0.269  H332 A1EDS 62 
# 
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 
A1EDS CL27 C26  SING N N 1  
A1EDS F18  C14  SING N N 2  
A1EDS C26  C25  DOUB Y N 3  
A1EDS C26  C28  SING Y N 4  
A1EDS C25  C24  SING Y N 5  
A1EDS C28  C29  DOUB Y N 6  
A1EDS C24  C23  DOUB Y N 7  
A1EDS C14  C15  DOUB Y N 8  
A1EDS C14  C13  SING Y N 9  
A1EDS C29  C23  SING Y N 10 
A1EDS C15  C16  SING Y N 11 
A1EDS C23  C22  SING N N 12 
A1EDS O20  C19  DOUB N N 13 
A1EDS C22  N21  SING N N 14 
A1EDS C13  C12  DOUB Y N 15 
A1EDS C16  C17  DOUB Y N 16 
A1EDS C19  N21  SING N N 17 
A1EDS C19  C08  SING N N 18 
A1EDS N21  C30  SING N N 19 
A1EDS C12  C17  SING Y N 20 
A1EDS C12  C11  SING N N 21 
A1EDS C09  C08  SING N N 22 
A1EDS C09  N10  SING N N 23 
A1EDS C08  C07  DOUB N N 24 
A1EDS C30  N31  DOUB N N 25 
A1EDS C30  N34  SING N N 26 
A1EDS C11  N10  SING N N 27 
A1EDS N10  C05  SING N N 28 
A1EDS N31  C32  SING N N 29 
A1EDS C07  N34  SING N N 30 
A1EDS C07  C06  SING N N 31 
A1EDS N34  C33  SING N N 32 
A1EDS C05  C06  SING N N 33 
A1EDS C05  C04  SING N N 34 
A1EDS C32  C33  SING N N 35 
A1EDS C04  O03  SING N N 36 
A1EDS O03  C02  SING N N 37 
A1EDS C02  C01  SING N N 38 
A1EDS C13  H131 SING N N 39 
A1EDS C15  H151 SING N N 40 
A1EDS C17  H171 SING N N 41 
A1EDS C22  H221 SING N N 42 
A1EDS C22  H222 SING N N 43 
A1EDS C24  H241 SING N N 44 
A1EDS C28  H281 SING N N 45 
A1EDS C01  H011 SING N N 46 
A1EDS C01  H012 SING N N 47 
A1EDS C01  H013 SING N N 48 
A1EDS C02  H021 SING N N 49 
A1EDS C02  H022 SING N N 50 
A1EDS C04  H042 SING N N 51 
A1EDS C04  H041 SING N N 52 
A1EDS C05  H051 SING N N 53 
A1EDS C06  H062 SING N N 54 
A1EDS C06  H061 SING N N 55 
A1EDS C09  H091 SING N N 56 
A1EDS C09  H092 SING N N 57 
A1EDS C11  H111 SING N N 58 
A1EDS C11  H112 SING N N 59 
A1EDS C16  H161 SING N N 60 
A1EDS C25  H251 SING N N 61 
A1EDS C29  H291 SING N N 62 
A1EDS C32  H322 SING N N 63 
A1EDS C32  H321 SING N N 64 
A1EDS C33  H331 SING N N 65 
A1EDS C33  H332 SING N N 66 
# 
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 
A1EDS InChI            InChI                1.06  "InChI=1S/C26H28ClFN4O2/c1-2-34-17-22-13-24-23(16-30(22)14-19-4-3-5-21(28)12-19)25(33)32(26-29-10-11-31(24)26)15-18-6-8-20(27)9-7-18/h3-9,12,22H,2,10-11,13-17H2,1H3/t22-/m1/s1" 
A1EDS InChIKey         InChI                1.06  VCPJLNSMEZPNKY-JOCHJYFZSA-N                                                                                                                                                      
A1EDS SMILES_CANONICAL CACTVS               3.385 "CCOC[C@H]1CC2=C(CN1Cc3cccc(F)c3)C(=O)N(Cc4ccc(Cl)cc4)C5=NCCN25"                                                                                                                 
A1EDS SMILES           CACTVS               3.385 "CCOC[CH]1CC2=C(CN1Cc3cccc(F)c3)C(=O)N(Cc4ccc(Cl)cc4)C5=NCCN25"                                                                                                                  
A1EDS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOC[C@H]1CC2=C(CN1Cc3cccc(c3)F)C(=O)N(C4=NCCN24)Cc5ccc(cc5)Cl"                                                                                                                 
A1EDS SMILES           "OpenEye OEToolkits" 2.0.7 "CCOCC1CC2=C(CN1Cc3cccc(c3)F)C(=O)N(C4=NCCN24)Cc5ccc(cc5)Cl"                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1EDS 
_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        "(12~{R})-7-[(4-chlorophenyl)methyl]-12-(ethoxymethyl)-11-[(3-fluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),5-dien-8-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EDS "Create component" 2024-10-16 PDBC 
A1EDS "Initial release"  2025-12-31 RCSB 
# 
