data_A1H6L
# 
_chem_comp.id                                    A1H6L 
_chem_comp.name                                  "8-(azaindolyl)-benzoazepinone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H19 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "3-phenyl-7-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-2,5-dihydro-1~{H}-3-benzazepin-4-one" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-20 
_chem_comp.pdbx_modified_date                    2024-09-20 
_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                        353.416 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H6L 
_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        9EP8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A1H6L C2  C1  C 0 1 N N N N N N 20.232 4.455  19.576 -2.566 0.048  1.187  C2  A1H6L 1  
A1H6L C3  C2  C 0 1 N N N N N N 19.261 3.336  19.290 -1.301 -0.384 1.847  C3  A1H6L 2  
A1H6L C4  C3  C 0 1 Y N N N N N 19.017 3.309  17.801 -0.220 -0.660 0.831  C4  A1H6L 3  
A1H6L C5  C4  C 0 1 Y N N N N N 19.399 2.173  17.073 0.937  0.093  0.839  C5  A1H6L 4  
A1H6L C6  C5  C 0 1 Y N N N N N 19.235 2.114  15.663 1.946  -0.193 -0.082 C6  A1H6L 5  
A1H6L C7  C6  C 0 1 Y N N N N N 18.651 3.216  15.022 1.767  -1.234 -0.992 C7  A1H6L 6  
A1H6L C8  C7  C 0 1 Y N N N N N 18.281 4.315  15.762 0.596  -1.961 -0.990 C8  A1H6L 7  
A1H6L C11 C8  C 0 1 N N N N N N 18.545 6.175  19.103 -2.822 -1.618 -0.692 C11 A1H6L 8  
A1H6L C15 C9  C 0 1 Y N N N N N 22.027 8.247  21.170 -5.616 1.747  -1.416 C15 A1H6L 9  
A1H6L C16 C10 C 0 1 Y N N N N N 22.567 8.896  20.066 -6.788 1.313  -0.824 C16 A1H6L 10 
A1H6L C17 C11 C 0 1 Y N N N N N 22.209 8.486  18.780 -6.761 0.280  0.095  C17 A1H6L 11 
A1H6L C18 C12 C 0 1 Y N N N N N 21.322 7.431  18.603 -5.562 -0.322 0.423  C18 A1H6L 12 
A1H6L C19 C13 C 0 1 Y N N N N N 19.612 0.899  14.889 3.196  0.603  -0.093 C19 A1H6L 13 
A1H6L C21 C14 C 0 1 Y N N N N N 19.131 -0.709 13.139 4.353  2.701  -0.129 C21 A1H6L 14 
A1H6L N22 N1  N 0 1 Y N N N N N 20.207 -1.402 13.422 5.520  2.090  -0.124 N22 A1H6L 15 
A1H6L C23 C15 C 0 1 Y N N N N N 21.030 -1.039 14.392 5.620  0.767  -0.097 C23 A1H6L 16 
A1H6L C27 C16 C 0 1 Y N N N N N 20.772 0.124  15.160 4.456  -0.024 -0.087 C27 A1H6L 17 
A1H6L O1  O1  O 0 1 N N N N N N 21.379 4.140  19.884 -3.101 1.030  1.656  O1  A1H6L 18 
A1H6L C9  C17 C 0 1 Y N N N N N 18.464 4.400  17.154 -0.409 -1.665 -0.072 C9  A1H6L 19 
A1H6L C10 C18 C 0 1 N N N N N N 17.996 5.693  17.778 -1.684 -2.451 -0.134 C10 A1H6L 20 
A1H6L N12 N2  N 0 1 N N N N N N 19.872 5.715  19.461 -3.167 -0.498 0.161  N12 A1H6L 21 
A1H6L C13 C19 C 0 1 Y N N N N N 20.780 6.766  19.705 -4.383 0.111  -0.170 C13 A1H6L 22 
A1H6L C14 C20 C 0 1 Y N N N N N 21.131 7.192  20.992 -4.415 1.145  -1.096 C14 A1H6L 23 
A1H6L C20 C21 C 0 1 Y N N N N N 18.790 0.438  13.846 3.163  1.997  -0.115 C20 A1H6L 24 
A1H6L N24 N3  N 0 1 Y N N N N N 22.181 -1.595 14.847 6.691  -0.094 -0.085 N24 A1H6L 25 
A1H6L C25 C22 C 0 1 Y N N N N N 22.661 -0.825 15.846 6.249  -1.390 -0.072 C25 A1H6L 26 
A1H6L C26 C23 C 0 1 Y N N N N N 21.875 0.213  16.093 4.906  -1.414 -0.071 C26 A1H6L 27 
A1H6L H1  H1  H 0 1 N N N N N N 18.315 3.516  19.821 -0.964 0.402  2.523  H1  A1H6L 28 
A1H6L H2  H2  H 0 1 N N N N N N 19.688 2.377  19.617 -1.490 -1.291 2.421  H2  A1H6L 29 
A1H6L H3  H3  H 0 1 N N N N N N 19.825 1.328  17.593 1.060  0.896  1.551  H3  A1H6L 30 
A1H6L H4  H4  H 0 1 N N N N N N 18.493 3.202  13.954 2.547  -1.470 -1.701 H4  A1H6L 31 
A1H6L H5  H5  H 0 1 N N N N N N 17.829 5.152  15.250 0.458  -2.762 -1.701 H5  A1H6L 32 
A1H6L H6  H6  H 0 1 N N N N N N 18.569 7.274  19.074 -2.522 -1.238 -1.669 H6  A1H6L 33 
A1H6L H7  H7  H 0 1 N N N N N N 17.853 5.844  19.891 -3.702 -2.250 -0.816 H7  A1H6L 34 
A1H6L H8  H8  H 0 1 N N N N N N 22.301 8.559  22.167 -5.641 2.554  -2.133 H8  A1H6L 35 
A1H6L H9  H9  H 0 1 N N N N N N 23.260 9.713  20.202 -7.727 1.783  -1.079 H9  A1H6L 36 
A1H6L H10 H10 H 0 1 N N N N N N 22.623 8.991  17.920 -7.677 -0.055 0.557  H10 A1H6L 37 
A1H6L H11 H11 H 0 1 N N N N N N 21.049 7.123  17.604 -5.541 -1.129 1.141  H11 A1H6L 38 
A1H6L H12 H12 H 0 1 N N N N N N 18.491 -1.039 12.334 4.325  3.781  -0.151 H12 A1H6L 39 
A1H6L H13 H13 H 0 1 N N N N N N 18.210 6.486  17.046 -1.946 -2.785 0.870  H13 A1H6L 40 
A1H6L H14 H14 H 0 1 N N N N N N 16.908 5.599  17.909 -1.535 -3.323 -0.771 H14 A1H6L 41 
A1H6L H15 H15 H 0 1 N N N N N N 20.705 6.700  21.854 -3.500 1.484  -1.559 H15 A1H6L 42 
A1H6L H16 H16 H 0 1 N N N N N N 17.889 0.978  13.593 2.218  2.520  -0.120 H16 A1H6L 43 
A1H6L H17 H17 H 0 1 N N N N N N 22.602 -2.433 14.501 7.622  0.176  -0.096 H17 A1H6L 44 
A1H6L H18 H18 H 0 1 N N N N N N 23.577 -1.030 16.381 6.886  -2.262 -0.061 H18 A1H6L 45 
A1H6L H19 H19 H 0 1 N N N N N N 22.027 0.975  16.843 4.278  -2.293 -0.059 H19 A1H6L 46 
# 
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 
A1H6L C21 N22 DOUB Y N 1  
A1H6L C21 C20 SING Y N 2  
A1H6L N22 C23 SING Y N 3  
A1H6L C20 C19 DOUB Y N 4  
A1H6L C23 N24 SING Y N 5  
A1H6L C23 C27 DOUB Y N 6  
A1H6L N24 C25 SING Y N 7  
A1H6L C19 C27 SING Y N 8  
A1H6L C19 C6  SING N N 9  
A1H6L C7  C6  DOUB Y N 10 
A1H6L C7  C8  SING Y N 11 
A1H6L C27 C26 SING Y N 12 
A1H6L C6  C5  SING Y N 13 
A1H6L C8  C9  DOUB Y N 14 
A1H6L C25 C26 DOUB Y N 15 
A1H6L C5  C4  DOUB Y N 16 
A1H6L C9  C10 SING N N 17 
A1H6L C9  C4  SING Y N 18 
A1H6L C10 C11 SING N N 19 
A1H6L C4  C3  SING N N 20 
A1H6L C18 C17 DOUB Y N 21 
A1H6L C18 C13 SING Y N 22 
A1H6L C17 C16 SING Y N 23 
A1H6L C11 N12 SING N N 24 
A1H6L C3  C2  SING N N 25 
A1H6L N12 C2  SING N N 26 
A1H6L N12 C13 SING N N 27 
A1H6L C2  O1  DOUB N N 28 
A1H6L C13 C14 DOUB Y N 29 
A1H6L C16 C15 DOUB Y N 30 
A1H6L C14 C15 SING Y N 31 
A1H6L C3  H1  SING N N 32 
A1H6L C3  H2  SING N N 33 
A1H6L C5  H3  SING N N 34 
A1H6L C7  H4  SING N N 35 
A1H6L C8  H5  SING N N 36 
A1H6L C11 H6  SING N N 37 
A1H6L C11 H7  SING N N 38 
A1H6L C15 H8  SING N N 39 
A1H6L C16 H9  SING N N 40 
A1H6L C17 H10 SING N N 41 
A1H6L C18 H11 SING N N 42 
A1H6L C21 H12 SING N N 43 
A1H6L C10 H13 SING N N 44 
A1H6L C10 H14 SING N N 45 
A1H6L C14 H15 SING N N 46 
A1H6L C20 H16 SING N N 47 
A1H6L N24 H17 SING N N 48 
A1H6L C25 H18 SING N N 49 
A1H6L C26 H19 SING N N 50 
# 
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 
A1H6L InChI            InChI                1.06  "InChI=1S/C23H19N3O/c27-22-15-18-14-17(20-8-11-24-23-21(20)9-12-25-23)7-6-16(18)10-13-26(22)19-4-2-1-3-5-19/h1-9,11-12,14H,10,13,15H2,(H,24,25)" 
A1H6L InChIKey         InChI                1.06  ZOBOJXLVNHCFCC-UHFFFAOYSA-N                                                                                                                      
A1H6L SMILES_CANONICAL CACTVS               3.385 "O=C1Cc2cc(ccc2CCN1c3ccccc3)c4ccnc5[nH]ccc45"                                                                                                    
A1H6L SMILES           CACTVS               3.385 "O=C1Cc2cc(ccc2CCN1c3ccccc3)c4ccnc5[nH]ccc45"                                                                                                    
A1H6L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)N2CCc3ccc(cc3CC2=O)c4ccnc5c4cc[nH]5"                                                                                                  
A1H6L SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)N2CCc3ccc(cc3CC2=O)c4ccnc5c4cc[nH]5"                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1H6L 
_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        "3-phenyl-7-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-2,5-dihydro-1~{H}-3-benzazepin-4-one" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1H6L 
_pdbx_chem_comp_synonyms.name         "3-phenyl-7-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-2,5-dihydro-1~{H}-3-benzazepin-4-one" 
_pdbx_chem_comp_synonyms.provenance   ? 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H6L "Create component" 2024-03-20 PDBE 
A1H6L "Initial release"  2024-09-25 RCSB 
# 
