data_A1L9O # _chem_comp.id A1L9O _chem_comp.name "2-[(5~{R})-1-(2-chloranyl-4-pyrrolidin-1-yl-phenyl)carbonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-~{N}-propan-2-yl-ethanamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H32 Cl N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms OPC51803 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2025-05-20 _chem_comp.pdbx_modified_date 2026-05-01 _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 454.004 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A1L9O _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 9UVX _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ _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 A1L9O C1 C1 C 0 1 N N N N N N 76.586 78.431 94.965 -1.621 -3.121 -1.981 C1 A1L9O 1 A1L9O C2 C2 C 0 1 N N N N N N 75.142 78.926 94.885 -0.396 -3.353 -1.093 C2 A1L9O 2 A1L9O C11 C3 C 0 1 Y N N N N N 74.111 75.544 101.505 1.374 1.561 2.088 C11 A1L9O 3 A1L9O C12 C4 C 0 1 Y N N N N N 74.118 74.497 100.607 1.373 1.020 3.359 C12 A1L9O 4 A1L9O C14 C5 C 0 1 Y N N N N N 74.381 76.042 98.833 2.866 -0.712 2.636 C14 A1L9O 5 A1L9O C15 C6 C 0 1 Y N N N N N 74.411 77.127 99.719 2.854 -0.183 1.361 C15 A1L9O 6 A1L9O C16 C7 C 0 1 N N N N N N 73.939 77.684 103.426 1.095 1.532 -0.994 C16 A1L9O 7 A1L9O C17 C8 C 0 1 Y N N N N N 75.049 77.520 104.437 -0.203 1.056 -0.483 C17 A1L9O 8 A1L9O C19 C9 C 0 1 Y N N N N N 77.330 77.579 105.268 -2.600 1.216 -0.423 C19 A1L9O 9 A1L9O C20 C10 C 0 1 Y N N N N N 76.890 77.189 106.546 -2.637 0.158 0.481 C20 A1L9O 10 A1L9O C23 C11 C 0 1 N N N N N N 77.354 77.199 108.998 -4.708 -0.815 -0.119 C23 A1L9O 11 A1L9O C24 C12 C 0 1 N N N N N N 78.588 76.860 109.806 -6.166 -0.479 0.243 C24 A1L9O 12 A1L9O C25 C13 C 0 1 N N N N N N 79.736 76.891 108.847 -6.083 0.289 1.582 C25 A1L9O 13 A1L9O C26 C14 C 0 1 N N N N N N 79.144 76.598 107.483 -4.627 0.820 1.587 C26 A1L9O 14 A1L9O C4 C15 C 0 1 N N N N N N 75.152 79.993 97.185 1.602 -2.063 -0.565 C4 A1L9O 15 A1L9O C5 C16 C 0 1 N N N N N N 75.422 78.707 97.933 2.692 -1.095 -0.948 C5 A1L9O 16 A1L9O C7 C17 C 0 1 N N N N N N 73.168 79.169 99.299 4.792 0.009 -0.174 C7 A1L9O 17 A1L9O C8 C18 C 0 1 N N N N N N 72.767 79.425 100.741 4.358 1.040 -1.204 C8 A1L9O 18 A1L9O C10 C19 C 0 1 Y N N N N N 74.233 76.882 101.094 2.126 0.960 1.087 C10 A1L9O 19 A1L9O C3 C20 C 0 1 N N N N N N 74.126 77.798 94.983 0.106 -4.786 -1.281 C3 A1L9O 20 A1L9O N1 N1 N 0 1 N N N N N N 74.910 80.000 95.868 0.663 -2.412 -1.466 N1 A1L9O 21 A1L9O O1 O1 O 0 1 N N N N N N 75.175 81.054 97.813 1.571 -2.529 0.554 O1 A1L9O 22 A1L9O C6 C21 C 0 1 N N R N N N 74.591 78.547 99.196 3.620 -0.872 0.247 C6 A1L9O 23 A1L9O C9 C22 C 0 1 N N N N N N 73.906 79.313 101.748 3.453 2.109 -0.638 C9 A1L9O 24 A1L9O N2 N2 N 0 1 N N N N N N 74.219 77.914 102.128 2.179 1.525 -0.193 N2 A1L9O 25 A1L9O C13 C23 C 0 1 Y N N N N N 74.252 74.744 99.271 2.122 -0.109 3.635 C13 A1L9O 26 A1L9O O2 O2 O 0 1 N N N N N N 72.812 77.280 103.712 1.188 1.931 -2.140 O2 A1L9O 27 A1L9O C18 C24 C 0 1 Y N N N N N 76.416 77.746 104.247 -1.390 1.666 -0.905 C18 A1L9O 28 A1L9O C21 C25 C 0 1 Y N N N N N 75.519 76.984 106.752 -1.455 -0.450 0.896 C21 A1L9O 29 A1L9O C22 C26 C 0 1 Y N N N N N 74.621 77.155 105.718 -0.252 -0.009 0.422 C22 A1L9O 30 A1L9O N3 N3 N 0 1 N N N N N N 77.751 77.014 107.601 -3.858 -0.292 0.972 N3 A1L9O 31 A1L9O CL1 CL1 CL 0 0 N N N N N N 77.038 78.216 102.710 -1.338 2.985 -2.032 CL1 A1L9O 32 A1L9O H1 H1 H 0 1 N N N N N N 77.272 79.287 94.889 -2.408 -3.821 -1.704 H1 A1L9O 33 A1L9O H2 H2 H 0 1 N N N N N N 76.745 77.918 95.925 -1.978 -2.100 -1.847 H2 A1L9O 34 A1L9O H3 H3 H 0 1 N N N N N N 76.780 77.731 94.139 -1.347 -3.276 -3.025 H3 A1L9O 35 A1L9O H4 H4 H 0 1 N N N N N N 75.020 79.371 93.886 -0.670 -3.197 -0.050 H4 A1L9O 36 A1L9O H5 H5 H 0 1 N N N N N N 74.008 75.328 102.558 0.789 2.444 1.873 H5 A1L9O 37 A1L9O H6 H6 H 0 1 N N N N N N 74.017 73.482 100.961 0.787 1.482 4.141 H6 A1L9O 38 A1L9O H7 H7 H 0 1 N N N N N N 74.462 76.230 97.773 3.451 -1.594 2.852 H7 A1L9O 39 A1L9O H8 H8 H 0 1 N N N N N N 78.381 77.747 105.086 -3.518 1.685 -0.743 H8 A1L9O 40 A1L9O H9 H9 H 0 1 N N N N N N 77.048 78.240 109.178 -4.585 -1.895 -0.201 H9 A1L9O 41 A1L9O H10 H10 H 0 1 N N N N N N 76.525 76.524 109.257 -4.440 -0.339 -1.063 H10 A1L9O 42 A1L9O H11 H11 H 0 1 N N N N N N 78.489 75.859 110.251 -6.612 0.150 -0.527 H11 A1L9O 43 A1L9O H12 H12 H 0 1 N N N N N N 78.737 77.602 110.604 -6.746 -1.394 0.365 H12 A1L9O 44 A1L9O H13 H13 H 0 1 N N N N N N 80.479 76.125 109.114 -6.794 1.114 1.598 H13 A1L9O 45 A1L9O H14 H14 H 0 1 N N N N N N 80.213 77.882 108.853 -6.254 -0.383 2.423 H14 A1L9O 46 A1L9O H15 H15 H 0 1 N N N N N N 79.212 75.525 107.250 -4.545 1.724 0.984 H15 A1L9O 47 A1L9O H16 H16 H 0 1 N N N N N N 79.659 77.176 106.702 -4.288 1.004 2.606 H16 A1L9O 48 A1L9O H17 H17 H 0 1 N N N N N N 75.201 77.863 97.263 3.264 -1.503 -1.781 H17 A1L9O 49 A1L9O H18 H18 H 0 1 N N N N N N 76.486 78.685 98.212 2.246 -0.145 -1.245 H18 A1L9O 50 A1L9O H19 H19 H 0 1 N N N N N N 73.156 80.123 98.751 5.569 -0.622 -0.606 H19 A1L9O 51 A1L9O H20 H20 H 0 1 N N N N N N 72.443 78.477 98.846 5.193 0.523 0.699 H20 A1L9O 52 A1L9O H21 H21 H 0 1 N N N N N N 72.351 80.441 100.806 5.247 1.516 -1.617 H21 A1L9O 53 A1L9O H22 H22 H 0 1 N N N N N N 71.993 78.694 101.016 3.833 0.528 -2.010 H22 A1L9O 54 A1L9O H23 H23 H 0 1 N N N N N N 73.109 78.213 94.920 0.978 -4.951 -0.649 H23 A1L9O 55 A1L9O H24 H24 H 0 1 N N N N N N 74.285 77.089 94.157 -0.682 -5.486 -1.004 H24 A1L9O 56 A1L9O H25 H25 H 0 1 N N N N N N 74.250 77.276 95.943 0.379 -4.941 -2.325 H25 A1L9O 57 A1L9O H26 H26 H 0 1 N N N N N N 74.520 80.846 95.503 0.688 -2.039 -2.361 H26 A1L9O 58 A1L9O H27 H27 H 0 1 N N N N N N 75.170 79.060 99.978 3.994 -1.832 0.602 H27 A1L9O 59 A1L9O H28 H28 H 0 1 N N N N N N 74.807 79.765 101.307 3.948 2.588 0.207 H28 A1L9O 60 A1L9O H29 H29 H 0 1 N N N N N N 73.625 79.867 102.656 3.253 2.855 -1.407 H29 A1L9O 61 A1L9O H30 H30 H 0 1 N N N N N N 74.257 73.928 98.564 2.129 -0.520 4.634 H30 A1L9O 62 A1L9O H31 H31 H 0 1 N N N N N N 75.162 76.690 107.728 -1.489 -1.270 1.597 H31 A1L9O 63 A1L9O H32 H32 H 0 1 N N N N N N 73.567 77.004 105.901 0.662 -0.484 0.746 H32 A1L9O 64 # 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 A1L9O C2 C1 SING N N 1 A1L9O C2 C3 SING N N 2 A1L9O C2 N1 SING N N 3 A1L9O N1 C4 SING N N 4 A1L9O C4 O1 DOUB N N 5 A1L9O C4 C5 SING N N 6 A1L9O C5 C6 SING N N 7 A1L9O C14 C13 DOUB Y N 8 A1L9O C14 C15 SING Y N 9 A1L9O C6 C7 SING N N 10 A1L9O C6 C15 SING N N 11 A1L9O C13 C12 SING Y N 12 A1L9O C7 C8 SING N N 13 A1L9O C15 C10 DOUB Y N 14 A1L9O C12 C11 DOUB Y N 15 A1L9O C8 C9 SING N N 16 A1L9O C10 C11 SING Y N 17 A1L9O C10 N2 SING N N 18 A1L9O C9 N2 SING N N 19 A1L9O N2 C16 SING N N 20 A1L9O CL1 C18 SING N N 21 A1L9O C16 O2 DOUB N N 22 A1L9O C16 C17 SING N N 23 A1L9O C18 C17 DOUB Y N 24 A1L9O C18 C19 SING Y N 25 A1L9O C17 C22 SING Y N 26 A1L9O C19 C20 DOUB Y N 27 A1L9O C22 C21 DOUB Y N 28 A1L9O C20 C21 SING Y N 29 A1L9O C20 N3 SING N N 30 A1L9O C26 N3 SING N N 31 A1L9O C26 C25 SING N N 32 A1L9O N3 C23 SING N N 33 A1L9O C25 C24 SING N N 34 A1L9O C23 C24 SING N N 35 A1L9O C1 H1 SING N N 36 A1L9O C1 H2 SING N N 37 A1L9O C1 H3 SING N N 38 A1L9O C2 H4 SING N N 39 A1L9O C11 H5 SING N N 40 A1L9O C12 H6 SING N N 41 A1L9O C14 H7 SING N N 42 A1L9O C19 H8 SING N N 43 A1L9O C23 H9 SING N N 44 A1L9O C23 H10 SING N N 45 A1L9O C24 H11 SING N N 46 A1L9O C24 H12 SING N N 47 A1L9O C25 H13 SING N N 48 A1L9O C25 H14 SING N N 49 A1L9O C26 H15 SING N N 50 A1L9O C26 H16 SING N N 51 A1L9O C5 H17 SING N N 52 A1L9O C5 H18 SING N N 53 A1L9O C7 H19 SING N N 54 A1L9O C7 H20 SING N N 55 A1L9O C8 H21 SING N N 56 A1L9O C8 H22 SING N N 57 A1L9O C3 H23 SING N N 58 A1L9O C3 H24 SING N N 59 A1L9O C3 H25 SING N N 60 A1L9O N1 H26 SING N N 61 A1L9O C6 H27 SING N N 62 A1L9O C9 H28 SING N N 63 A1L9O C9 H29 SING N N 64 A1L9O C13 H30 SING N N 65 A1L9O C21 H31 SING N N 66 A1L9O C22 H32 SING N N 67 # 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 A1L9O InChI InChI 1.06 "InChI=1S/C26H32ClN3O2/c1-18(2)28-25(31)16-19-8-7-15-30(24-10-4-3-9-21(19)24)26(32)22-12-11-20(17-23(22)27)29-13-5-6-14-29/h3-4,9-12,17-19H,5-8,13-16H2,1-2H3,(H,28,31)/t19-/m1/s1" A1L9O InChIKey InChI 1.06 INGXCNVWWKKWOO-LJQANCHMSA-N A1L9O SMILES_CANONICAL CACTVS 3.385 "CC(C)NC(=O)C[C@H]1CCCN(C(=O)c2ccc(cc2Cl)N3CCCC3)c4ccccc14" A1L9O SMILES CACTVS 3.385 "CC(C)NC(=O)C[CH]1CCCN(C(=O)c2ccc(cc2Cl)N3CCCC3)c4ccccc14" A1L9O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)NC(=O)C[C@H]1CCCN(c2c1cccc2)C(=O)c3ccc(cc3Cl)N4CCCC4" A1L9O SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)NC(=O)CC1CCCN(c2c1cccc2)C(=O)c3ccc(cc3Cl)N4CCCC4" # _pdbx_chem_comp_identifier.comp_id A1L9O _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 "2-[(5~{R})-1-(2-chloranyl-4-pyrrolidin-1-yl-phenyl)carbonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-~{N}-propan-2-yl-ethanamide" # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id A1L9O _pdbx_chem_comp_synonyms.name OPC51803 _pdbx_chem_comp_synonyms.provenance AUTHOR _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 A1L9O "Create component" 2025-05-20 PDBJ A1L9O "Initial release" 2026-05-06 RCSB #