data_A1ELC
# 
_chem_comp.id                                    A1ELC 
_chem_comp.name                                  "1-[(13~{S},15~{R})-4-bromanyl-15-(3-chloranyl-4-methoxy-phenyl)-8,12,16-triazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,8-pentaen-12-yl]ethanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H21 Br Cl N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-06 
_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                        486.789 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ELC 
_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        9LSM 
_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 
A1ELC C10 C1  C  0 1 Y N N N N N 37.518 -34.556 -44.268 3.753  -1.480 -1.629 C10 A1ELC 1  
A1ELC C11 C2  C  0 1 Y N N N N N 38.680 -34.911 -43.594 4.515  -2.088 -0.643 C11 A1ELC 2  
A1ELC C12 C3  C  0 1 N N N N N N 39.872 -36.523 -44.887 5.904  -2.936 -2.377 C12 A1ELC 3  
A1ELC C13 C4  C  0 1 Y N N N N N 39.278 -33.978 -42.754 4.165  -1.941 0.692  C13 A1ELC 4  
A1ELC C14 C5  C  0 1 Y N N N N N 38.722 -32.730 -42.562 3.057  -1.188 1.035  C14 A1ELC 5  
A1ELC C15 C6  C  0 1 N N N N N N 35.388 -31.016 -43.134 1.473  1.707  0.391  C15 A1ELC 6  
A1ELC C16 C7  C  0 1 N N S N N N 34.717 -31.834 -42.028 0.594  2.513  -0.561 C16 A1ELC 7  
A1ELC C17 C8  C  0 1 N N N N N N 32.785 -32.872 -43.102 1.753  4.427  0.452  C17 A1ELC 8  
A1ELC C18 C9  C  0 1 N N N N N N 31.312 -33.147 -43.107 1.900  5.912  0.660  C18 A1ELC 9  
A1ELC C19 C10 C  0 1 N N N N N N 32.396 -31.313 -41.217 -0.310 4.840  -0.823 C19 A1ELC 10 
A1ELC C20 C11 C  0 1 N N N N N N 32.812 -31.644 -39.797 -1.645 4.495  -0.166 C20 A1ELC 11 
A1ELC N   N1  N  0 1 Y N N N N N 34.602 -30.919 -38.371 -3.116 2.570  -0.018 N   A1ELC 12 
A1ELC C   C12 C  0 1 Y N N N N N 38.495 -29.720 -37.607 -4.042 -1.440 0.054  C   A1ELC 13 
A1ELC O   O1  O  0 1 N N N N N N 39.263 -36.144 -43.656 5.604  -2.828 -0.984 O   A1ELC 14 
A1ELC C1  C13 C  0 1 Y N N N N N 37.573 -29.796 -36.576 -5.045 -0.484 0.194  C1  A1ELC 15 
A1ELC C2  C14 C  0 1 Y N N N N N 36.290 -30.174 -36.844 -4.756 0.846  0.170  C2  A1ELC 16 
A1ELC C21 C15 C  0 1 Y N N N N N 36.841 -30.397 -39.207 -2.409 0.294  -0.148 C21 A1ELC 17 
A1ELC C22 C16 C  0 1 Y N N N N N 38.161 -29.996 -38.899 -2.741 -1.066 -0.116 C22 A1ELC 18 
A1ELC C3  C17 C  0 1 Y N N N N N 35.889 -30.493 -38.162 -3.427 1.271  0.001  C3  A1ELC 19 
A1ELC C4  C18 C  0 1 Y N N N N N 34.253 -31.279 -39.596 -1.877 3.004  -0.181 C4  A1ELC 20 
A1ELC C5  C19 C  0 1 Y N N N N N 35.113 -31.263 -40.681 -0.844 2.107  -0.353 C5  A1ELC 21 
A1ELC C6  C20 C  0 1 Y N N N N N 36.409 -30.776 -40.510 -1.087 0.738  -0.327 C6  A1ELC 22 
A1ELC C7  C21 C  0 1 N N R N N N 36.916 -31.023 -42.963 1.092  0.236  0.426  C7  A1ELC 23 
A1ELC C8  C22 C  0 1 Y N N N N N 37.549 -32.379 -43.216 2.299  -0.584 0.049  C8  A1ELC 24 
A1ELC C9  C23 C  0 1 Y N N N N N 36.965 -33.300 -44.076 2.647  -0.729 -1.281 C9  A1ELC 25 
A1ELC N1  N2  N  0 1 N N N N N N 37.226 -30.576 -41.608 -0.006 -0.107 -0.476 N1  A1ELC 26 
A1ELC N2  N3  N  0 1 N N N N N N 33.263 -32.026 -42.162 0.726  3.947  -0.278 N2  A1ELC 27 
A1ELC O1  O2  O  0 1 N N N N N N 33.542 -33.398 -43.906 2.558  3.663  0.941  O1  A1ELC 28 
A1ELC BR  BR1 BR 0 0 N N N N N N 40.290 -29.253 -37.198 -4.488 -3.277 0.098  BR  A1ELC 29 
A1ELC CL  CL1 CL 0 0 N N N N N N 40.759 -34.378 -41.945 5.116  -2.701 1.929  CL  A1ELC 30 
A1ELC H1  H1  H  0 1 N N N N N N 37.047 -35.258 -44.940 4.026  -1.589 -2.668 H1  A1ELC 31 
A1ELC H2  H2  H  0 1 N N N N N N 40.297 -37.533 -44.791 6.085  -1.943 -2.788 H2  A1ELC 32 
A1ELC H3  H3  H  0 1 N N N N N N 39.116 -36.518 -45.686 6.794  -3.552 -2.509 H3  A1ELC 33 
A1ELC H4  H4  H  0 1 N N N N N N 40.672 -35.810 -45.135 5.063  -3.397 -2.895 H4  A1ELC 34 
A1ELC H5  H5  H  0 1 N N N N N N 39.201 -32.024 -41.900 2.783  -1.073 2.073  H5  A1ELC 35 
A1ELC H6  H6  H  0 1 N N N N N N 35.024 -29.979 -43.088 2.511  1.795  0.073  H6  A1ELC 36 
A1ELC H7  H7  H  0 1 N N N N N N 35.132 -31.451 -44.111 1.377  2.121  1.395  H7  A1ELC 37 
A1ELC H8  H8  H  0 1 N N N N N N 35.170 -32.835 -42.078 0.887  2.307  -1.591 H8  A1ELC 38 
A1ELC H9  H9  H  0 1 N N N N N N 31.074 -33.857 -43.912 1.283  6.224  1.503  H9  A1ELC 39 
A1ELC H10 H10 H  0 1 N N N N N N 31.016 -33.578 -42.139 2.944  6.148  0.867  H10 A1ELC 40 
A1ELC H11 H11 H  0 1 N N N N N N 30.764 -32.208 -43.273 1.580  6.438  -0.239 H11 A1ELC 41 
A1ELC H12 H12 H  0 1 N N N N N N 32.487 -30.229 -41.382 -0.384 4.697  -1.901 H12 A1ELC 42 
A1ELC H13 H13 H  0 1 N N N N N N 31.352 -31.621 -41.374 -0.053 5.877  -0.608 H13 A1ELC 43 
A1ELC H14 H14 H  0 1 N N N N N N 32.189 -31.076 -39.091 -1.639 4.847  0.865  H14 A1ELC 44 
A1ELC H15 H15 H  0 1 N N N N N N 32.679 -32.721 -39.618 -2.451 4.989  -0.709 H15 A1ELC 45 
A1ELC H16 H16 H  0 1 N N N N N N 37.868 -29.557 -35.565 -6.069 -0.803 0.325  H16 A1ELC 46 
A1ELC H17 H17 H  0 1 N N N N N N 35.572 -30.230 -36.040 -5.547 1.574  0.279  H17 A1ELC 47 
A1ELC H18 H18 H  0 1 N N N N N N 38.900 -29.909 -39.682 -1.971 -1.815 -0.223 H18 A1ELC 48 
A1ELC H19 H19 H  0 1 N N N N N N 37.341 -30.306 -43.681 0.801  -0.024 1.444  H19 A1ELC 49 
A1ELC H20 H20 H  0 1 N N N N N N 36.063 -33.032 -44.605 2.053  -0.255 -2.049 H20 A1ELC 50 
A1ELC H21 H21 H  0 1 N N N N N N 38.098 -31.007 -41.376 0.307  -0.128 -1.435 H21 A1ELC 51 
# 
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 
A1ELC C12 O   SING N N 1  
A1ELC C10 C9  DOUB Y N 2  
A1ELC C10 C11 SING Y N 3  
A1ELC C9  C8  SING Y N 4  
A1ELC O1  C17 DOUB N N 5  
A1ELC O   C11 SING N N 6  
A1ELC C11 C13 DOUB Y N 7  
A1ELC C8  C7  SING N N 8  
A1ELC C8  C14 DOUB Y N 9  
A1ELC C15 C7  SING N N 10 
A1ELC C15 C16 SING N N 11 
A1ELC C18 C17 SING N N 12 
A1ELC C17 N2  SING N N 13 
A1ELC C7  N1  SING N N 14 
A1ELC C13 C14 SING Y N 15 
A1ELC C13 CL  SING N N 16 
A1ELC N2  C16 SING N N 17 
A1ELC N2  C19 SING N N 18 
A1ELC C16 C5  SING N N 19 
A1ELC N1  C6  SING N N 20 
A1ELC C19 C20 SING N N 21 
A1ELC C5  C6  DOUB Y N 22 
A1ELC C5  C4  SING Y N 23 
A1ELC C6  C21 SING Y N 24 
A1ELC C20 C4  SING N N 25 
A1ELC C4  N   DOUB Y N 26 
A1ELC C21 C22 DOUB Y N 27 
A1ELC C21 C3  SING Y N 28 
A1ELC C22 C   SING Y N 29 
A1ELC N   C3  SING Y N 30 
A1ELC C3  C2  DOUB Y N 31 
A1ELC C   BR  SING N N 32 
A1ELC C   C1  DOUB Y N 33 
A1ELC C2  C1  SING Y N 34 
A1ELC C10 H1  SING N N 35 
A1ELC C12 H2  SING N N 36 
A1ELC C12 H3  SING N N 37 
A1ELC C12 H4  SING N N 38 
A1ELC C14 H5  SING N N 39 
A1ELC C15 H6  SING N N 40 
A1ELC C15 H7  SING N N 41 
A1ELC C16 H8  SING N N 42 
A1ELC C18 H9  SING N N 43 
A1ELC C18 H10 SING N N 44 
A1ELC C18 H11 SING N N 45 
A1ELC C19 H12 SING N N 46 
A1ELC C19 H13 SING N N 47 
A1ELC C20 H14 SING N N 48 
A1ELC C20 H15 SING N N 49 
A1ELC C1  H16 SING N N 50 
A1ELC C2  H17 SING N N 51 
A1ELC C22 H18 SING N N 52 
A1ELC C7  H19 SING N N 53 
A1ELC C9  H20 SING N N 54 
A1ELC N1  H21 SING N N 55 
# 
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 
A1ELC InChI            InChI                1.06  "InChI=1S/C23H21BrClN3O2/c1-12(29)28-8-7-18-22-20(28)11-19(13-3-6-21(30-2)16(25)9-13)27-23(22)15-10-14(24)4-5-17(15)26-18/h3-6,9-10,19-20,27H,7-8,11H2,1-2H3/t19-,20+/m1/s1" 
A1ELC InChIKey         InChI                1.06  DECLLXLSNYPDHY-UXHICEINSA-N                                                                                                                                                  
A1ELC SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1Cl)[C@H]2C[C@@H]3N(CCc4nc5ccc(Br)cc5c(N2)c34)C(C)=O"                                                                                                             
A1ELC SMILES           CACTVS               3.385 "COc1ccc(cc1Cl)[CH]2C[CH]3N(CCc4nc5ccc(Br)cc5c(N2)c34)C(C)=O"                                                                                                                
A1ELC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCc2c3c(c4cc(ccc4n2)Br)N[C@H](C[C@@H]31)c5ccc(c(c5)Cl)OC"                                                                                                           
A1ELC SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCc2c3c(c4cc(ccc4n2)Br)NC(CC31)c5ccc(c(c5)Cl)OC"                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1ELC 
_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        "1-[(13~{S},15~{R})-4-bromanyl-15-(3-chloranyl-4-methoxy-phenyl)-8,12,16-triazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,8-pentaen-12-yl]ethanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ELC "Create component" 2025-02-06 PDBC 
A1ELC "Initial release"  2025-06-18 RCSB 
# 
