data_A1ELJ
# 
_chem_comp.id                                    A1ELJ 
_chem_comp.name                                  "(13~{S},15~{R})-15-(3-chloranyl-4-methoxy-phenyl)-12-ethanoyl-8,12,16-triazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,8-pentaene-4-carbonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H21 Cl N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-07 
_chem_comp.pdbx_modified_date                    2025-06-13 
_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                        432.902 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ELJ 
_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        9LSL 
_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 
A1ELJ C13 C1  C  0 1 Y N N N N N 34.857 -30.985 -41.110 1.815  -1.050 -0.312 C13 A1ELJ 1  
A1ELJ C15 C2  C  0 1 N N N N N N 35.446 -30.796 -43.509 -0.381 -1.554 0.690  C15 A1ELJ 2  
A1ELJ C17 C3  C  0 1 Y N N N N N 37.627 -32.124 -43.386 -1.991 0.304  0.666  C17 A1ELJ 3  
A1ELJ C20 C4  C  0 1 Y N N N N N 38.882 -34.597 -43.761 -4.663 0.953  0.352  C20 A1ELJ 4  
A1ELJ C22 C5  C  0 1 Y N N N N N 39.414 -33.650 -42.893 -3.867 0.726  -0.762 C22 A1ELJ 5  
A1ELJ C11 C6  C  0 1 Y N N N N N 36.363 -30.019 -39.467 2.660  1.190  -0.077 C11 A1ELJ 6  
A1ELJ C12 C7  C  0 1 Y N N N N N 36.121 -30.485 -40.791 1.565  0.311  -0.170 C12 A1ELJ 7  
A1ELJ C18 C8  C  0 1 Y N N N N N 37.107 -33.063 -44.269 -2.781 0.535  1.777  C18 A1ELJ 8  
A1ELJ C19 C9  C  0 1 Y N N N N N 37.721 -34.290 -44.458 -4.115 0.859  1.623  C19 A1ELJ 9  
A1ELJ C23 C10 C  0 1 Y N N N N N 38.794 -32.432 -42.701 -2.533 0.402  -0.602 C23 A1ELJ 10 
A1ELJ C1  C11 C  0 1 N N N N N N 32.829 -32.522 -43.841 0.319  -4.192 0.501  C1  A1ELJ 11 
A1ELJ C10 C12 C  0 1 Y N N N N N 37.616 -29.554 -39.014 2.493  2.570  0.061  C10 A1ELJ 12 
A1ELJ C14 C13 C  0 1 N N S N N N 34.624 -31.581 -42.483 0.595  -1.931 -0.420 C14 A1ELJ 13 
A1ELJ C16 C14 C  0 1 N N R N N N 36.943 -30.788 -43.162 -0.536 -0.050 0.838  C16 A1ELJ 14 
A1ELJ C2  C15 C  0 1 N N N N N N 32.219 -31.012 -41.980 2.216  -3.757 -1.004 C2  A1ELJ 15 
A1ELJ C21 C16 C  0 1 N N N N N N 38.893 -36.847 -44.548 -6.733 1.492  1.389  C21 A1ELJ 16 
A1ELJ C3  C17 C  0 1 N N N N N N 32.458 -31.334 -40.518 3.417  -2.996 -0.447 C3  A1ELJ 17 
A1ELJ C4  C18 C  0 1 Y N N N N N 33.859 -30.952 -40.144 3.109  -1.523 -0.332 C4  A1ELJ 18 
A1ELJ C5  C19 C  0 1 Y N N N N N 35.283 -30.062 -38.555 3.967  0.637  -0.126 C5  A1ELJ 19 
A1ELJ C6  C20 C  0 1 Y N N N N N 35.493 -29.631 -37.222 5.079  1.494  -0.042 C6  A1ELJ 20 
A1ELJ C7  C21 C  0 1 Y N N N N N 36.723 -29.187 -36.815 4.902  2.833  0.090  C7  A1ELJ 21 
A1ELJ C8  C22 C  0 1 Y N N N N N 37.794 -29.150 -37.708 3.611  3.389  0.145  C8  A1ELJ 22 
A1ELJ C9  C23 C  0 1 N N N N N N 39.098 -28.710 -37.272 3.450  4.804  0.289  C9  A1ELJ 23 
A1ELJ N1  N1  N  0 1 Y N N N N N 34.037 -30.523 -38.906 4.128  -0.683 -0.246 N1  A1ELJ 24 
A1ELJ N2  N2  N  0 1 N N N N N N 40.141 -28.369 -36.956 3.322  5.927  0.403  N2  A1ELJ 25 
A1ELJ N3  N3  N  0 1 N N N N N N 37.092 -30.377 -41.769 0.248  0.718  -0.126 N3  A1ELJ 26 
A1ELJ O1  O1  O  0 1 N N N N N N 33.634 -33.288 -44.350 -0.670 -3.814 1.093  O1  A1ELJ 27 
A1ELJ N   N4  N  0 1 N N N N N N 33.196 -31.727 -42.811 1.011  -3.332 -0.273 N   A1ELJ 28 
A1ELJ C   C24 C  0 1 N N N N N N 31.412 -32.434 -44.320 0.774  -5.623 0.630  C   A1ELJ 29 
A1ELJ O   O2  O  0 1 N N N N N N 39.540 -35.791 -43.844 -5.975 1.272  0.198  O   A1ELJ 30 
A1ELJ CL  CL1 CL 0 0 N N N N N N 40.897 -33.986 -42.061 -4.548 0.842  -2.355 CL  A1ELJ 31 
A1ELJ H11 H1  H  0 1 N N N N N N 35.313 -31.258 -44.499 -1.355 -1.990 0.466  H11 A1ELJ 32 
A1ELJ H12 H2  H  0 1 N N N N N N 35.082 -29.758 -43.537 -0.019 -1.965 1.633  H12 A1ELJ 33 
A1ELJ H14 H3  H  0 1 N N N N N N 36.207 -32.831 -44.818 -2.354 0.461  2.767  H14 A1ELJ 34 
A1ELJ H15 H4  H  0 1 N N N N N N 37.298 -35.007 -45.146 -4.731 1.039  2.491  H15 A1ELJ 35 
A1ELJ H19 H5  H  0 1 N N N N N N 39.219 -31.715 -42.014 -1.913 0.225  -1.469 H19 A1ELJ 36 
A1ELJ H9  H6  H  0 1 N N N N N N 38.448 -29.514 -39.701 1.502  2.997  0.102  H9  A1ELJ 37 
A1ELJ H10 H7  H  0 1 N N N N N N 35.051 -32.594 -42.458 0.121  -1.783 -1.390 H10 A1ELJ 38 
A1ELJ H13 H8  H  0 1 N N N N N N 37.433 -30.042 -43.805 -0.226 0.235  1.843  H13 A1ELJ 39 
A1ELJ H4  H9  H  0 1 N N N N N N 32.328 -29.929 -42.138 2.099  -3.533 -2.064 H4  A1ELJ 40 
A1ELJ H3  H10 H  0 1 N N N N N N 31.202 -31.323 -42.261 2.368  -4.829 -0.872 H3  A1ELJ 41 
A1ELJ H18 H11 H  0 1 N N N N N N 39.532 -37.742 -44.535 -7.762 1.738  1.125  H18 A1ELJ 42 
A1ELJ H17 H12 H  0 1 N N N N N N 37.932 -37.076 -44.064 -6.721 0.589  2.000  H17 A1ELJ 43 
A1ELJ H16 H13 H  0 1 N N N N N N 38.715 -36.538 -45.589 -6.295 2.317  1.952  H16 A1ELJ 44 
A1ELJ H6  H14 H  0 1 N N N N N N 31.746 -30.770 -39.897 3.666  -3.388 0.539  H6  A1ELJ 45 
A1ELJ H5  H15 H  0 1 N N N N N N 32.315 -32.412 -40.352 4.269  -3.133 -1.113 H5  A1ELJ 46 
A1ELJ H7  H16 H  0 1 N N N N N N 34.674 -29.653 -36.519 6.078  1.085  -0.084 H7  A1ELJ 47 
A1ELJ H8  H17 H  0 1 N N N N N N 36.865 -28.863 -35.795 5.764  3.481  0.155  H8  A1ELJ 48 
A1ELJ H20 H18 H  0 1 N N N N N N 37.874 -30.895 -41.423 -0.172 0.684  -1.043 H20 A1ELJ 49 
A1ELJ H   H19 H  0 1 N N N N N N 31.261 -33.139 -45.151 0.301  -6.225 -0.146 H   A1ELJ 50 
A1ELJ H1  H20 H  0 1 N N N N N N 30.730 -32.688 -43.495 1.857  -5.671 0.519  H1  A1ELJ 51 
A1ELJ H2  H21 H  0 1 N N N N N N 31.205 -31.410 -44.666 0.491  -6.007 1.610  H2  A1ELJ 52 
# 
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 
A1ELJ C   C1  SING N N 1  
A1ELJ N   C1  SING N N 2  
A1ELJ N   C2  SING N N 3  
A1ELJ C2  C3  SING N N 4  
A1ELJ C3  C4  SING N N 5  
A1ELJ C4  N1  DOUB Y N 6  
A1ELJ N1  C5  SING Y N 7  
A1ELJ C5  C6  DOUB Y N 8  
A1ELJ C6  C7  SING Y N 9  
A1ELJ C7  C8  DOUB Y N 10 
A1ELJ C9  C8  SING N N 11 
A1ELJ N2  C9  TRIP N N 12 
A1ELJ C8  C10 SING Y N 13 
A1ELJ C10 C11 DOUB Y N 14 
A1ELJ C5  C11 SING Y N 15 
A1ELJ C11 C12 SING Y N 16 
A1ELJ C12 C13 DOUB Y N 17 
A1ELJ C4  C13 SING Y N 18 
A1ELJ C13 C14 SING N N 19 
A1ELJ C14 N   SING N N 20 
A1ELJ C15 C14 SING N N 21 
A1ELJ C16 C15 SING N N 22 
A1ELJ C17 C16 SING N N 23 
A1ELJ C17 C18 DOUB Y N 24 
A1ELJ C18 C19 SING Y N 25 
A1ELJ C19 C20 DOUB Y N 26 
A1ELJ O   C20 SING N N 27 
A1ELJ C21 O   SING N N 28 
A1ELJ C20 C22 SING Y N 29 
A1ELJ CL  C22 SING N N 30 
A1ELJ C22 C23 DOUB Y N 31 
A1ELJ C23 C17 SING Y N 32 
A1ELJ N3  C16 SING N N 33 
A1ELJ C12 N3  SING N N 34 
A1ELJ C1  O1  DOUB N N 35 
A1ELJ C15 H11 SING N N 36 
A1ELJ C15 H12 SING N N 37 
A1ELJ C18 H14 SING N N 38 
A1ELJ C19 H15 SING N N 39 
A1ELJ C23 H19 SING N N 40 
A1ELJ C10 H9  SING N N 41 
A1ELJ C14 H10 SING N N 42 
A1ELJ C16 H13 SING N N 43 
A1ELJ C2  H4  SING N N 44 
A1ELJ C2  H3  SING N N 45 
A1ELJ C21 H18 SING N N 46 
A1ELJ C21 H17 SING N N 47 
A1ELJ C21 H16 SING N N 48 
A1ELJ C3  H6  SING N N 49 
A1ELJ C3  H5  SING N N 50 
A1ELJ C6  H7  SING N N 51 
A1ELJ C7  H8  SING N N 52 
A1ELJ N3  H20 SING N N 53 
A1ELJ C   H   SING N N 54 
A1ELJ C   H1  SING N N 55 
A1ELJ C   H2  SING N N 56 
# 
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 
A1ELJ InChI            InChI                1.06  "InChI=1S/C24H21ClN4O2/c1-13(30)29-8-7-19-23-21(29)11-20(15-4-6-22(31-2)17(25)10-15)28-24(23)16-9-14(12-26)3-5-18(16)27-19/h3-6,9-10,20-21,28H,7-8,11H2,1-2H3" 
A1ELJ InChIKey         InChI                1.06  VSOPKJSLXHMYSQ-UHFFFAOYSA-N                                                                                                                                    
A1ELJ SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1Cl)[C@H]2C[C@@H]3N(CCc4nc5ccc(cc5c(N2)c34)C#N)C(C)=O"                                                                                              
A1ELJ SMILES           CACTVS               3.385 "COc1ccc(cc1Cl)[CH]2C[CH]3N(CCc4nc5ccc(cc5c(N2)c34)C#N)C(C)=O"                                                                                                 
A1ELJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCc2c3c(c4cc(ccc4n2)C#N)N[C@H](C[C@@H]31)c5ccc(c(c5)Cl)OC"                                                                                            
A1ELJ SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCc2c3c(c4cc(ccc4n2)C#N)NC(CC31)c5ccc(c(c5)Cl)OC"                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1ELJ 
_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        "(13~{S},15~{R})-15-(3-chloranyl-4-methoxy-phenyl)-12-ethanoyl-8,12,16-triazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,8-pentaene-4-carbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ELJ "Create component" 2025-02-07 PDBC 
A1ELJ "Initial release"  2025-06-18 RCSB 
# 
