data_A1LWX
# 
_chem_comp.id                                    A1LWX 
_chem_comp.name                                  "2-(3,4-dichlorophenyl)-~{N}-methyl-~{N}-[(1~{R},2~{R})-2-pyrrolidin-1-ylcyclohexyl]ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H26 Cl2 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         U-50488H 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-23 
_chem_comp.pdbx_modified_date                    2025-11-14 
_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                        369.329 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LWX 
_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        9W49 
_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 
A1LWX C10  C1  C  0 1 N N N N N N 117.847 115.200 150.455 2.952  -1.684 0.930  C10  A1LWX 1  
A1LWX C13  C2  C  0 1 N N N N N N 116.132 116.390 151.422 4.543  -1.960 -0.842 C13  A1LWX 2  
A1LWX C17  C3  C  0 1 Y N N N N N 114.807 110.626 154.192 -2.034 -0.004 -1.049 C17  A1LWX 3  
A1LWX C20  C4  C  0 1 Y N N N N N 112.107 110.466 153.455 -4.418 -0.836 0.077  C20  A1LWX 4  
A1LWX C21  C5  C  0 1 Y N N N N N 113.101 110.622 152.477 -3.505 -1.770 -0.378 C21  A1LWX 5  
A1LWX C22  C6  C  0 1 Y N N N N N 114.457 110.702 152.854 -2.313 -1.353 -0.941 C22  A1LWX 6  
A1LWX C01  C7  C  0 1 N N N N N N 116.814 113.646 154.808 1.901  1.278  -2.296 C01  A1LWX 7  
A1LWX C03  C8  C  0 1 N N R N N N 118.290 113.674 152.806 2.576  1.106  0.145  C03  A1LWX 8  
A1LWX C04  C9  C  0 1 N N N N N N 119.751 113.569 153.304 2.983  2.575  0.282  C04  A1LWX 9  
A1LWX C05  C10 C  0 1 N N N N N N 120.103 114.660 154.363 4.044  2.709  1.376  C05  A1LWX 10 
A1LWX C06  C11 C  0 1 N N N N N N 119.976 116.112 153.771 5.270  1.873  1.003  C06  A1LWX 11 
A1LWX C07  C12 C  0 1 N N N N N N 118.996 116.218 152.606 4.863  0.405  0.865  C07  A1LWX 12 
A1LWX C08  C13 C  0 1 N N R N N N 117.813 115.151 152.595 3.802  0.270  -0.228 C08  A1LWX 13 
A1LWX C11  C14 C  0 1 N N N N N N 117.284 116.331 149.528 3.829  -2.914 1.246  C11  A1LWX 14 
A1LWX C12  C15 C  0 1 N N N N N N 116.457 117.154 150.380 4.357  -3.334 -0.151 C12  A1LWX 15 
A1LWX C14  C16 C  0 1 N N N N N N 117.200 111.500 153.584 0.311  0.582  -0.585 C14  A1LWX 16 
A1LWX C16  C17 C  0 1 N N N N N N 116.273 110.712 154.616 -0.734 0.450  -1.663 C16  A1LWX 17 
A1LWX C18  C18 C  0 1 Y N N N N N 113.814 110.470 155.175 -2.948 0.931  -0.599 C18  A1LWX 18 
A1LWX C19  C19 C  0 1 Y N N N N N 112.453 110.390 154.792 -4.141 0.515  -0.036 C19  A1LWX 19 
A1LWX N02  N1  N  0 1 N N N N N N 117.431 112.982 153.751 1.560  0.977  -0.903 N02  A1LWX 20 
A1LWX N09  N2  N  0 1 N N N N N N 117.139 115.190 151.491 3.411  -1.140 -0.361 N09  A1LWX 21 
A1LWX O15  O1  O  0 1 N N N N N N 117.721 110.914 152.687 0.029  0.333  0.567  O15  A1LWX 22 
A1LWX CL23 CL1 CL 0 0 N N N N N N 110.405 110.365 152.978 -5.916 -1.360 0.784  CL23 A1LWX 23 
A1LWX CL24 CL2 CL 0 0 N N N N N N 111.177 110.190 156.042 -5.286 1.688  0.535  CL24 A1LWX 24 
A1LWX H1   H1  H  0 1 N N N N N N 117.785 114.227 149.945 1.907  -1.984 0.856  H1   A1LWX 25 
A1LWX H2   H2  H  0 1 N N N N N N 118.895 115.411 150.715 3.068  -0.933 1.712  H2   A1LWX 26 
A1LWX H3   H3  H  0 1 N N N N N N 116.193 116.980 152.348 5.491  -1.511 -0.545 H3   A1LWX 27 
A1LWX H4   H4  H  0 1 N N N N N N 115.108 116.008 151.298 4.499  -2.069 -1.926 H4   A1LWX 28 
A1LWX H5   H5  H  0 1 N N N N N N 112.827 110.681 151.434 -3.723 -2.825 -0.294 H5   A1LWX 29 
A1LWX H6   H6  H  0 1 N N N N N N 115.222 110.822 152.101 -1.600 -2.082 -1.297 H6   A1LWX 30 
A1LWX H7   H7  H  0 1 N N N N N N 116.215 112.931 155.391 2.171  0.356  -2.811 H7   A1LWX 31 
A1LWX H8   H8  H  0 1 N N N N N N 117.581 114.096 155.456 1.043  1.733  -2.790 H8   A1LWX 32 
A1LWX H9   H9  H  0 1 N N N N N N 116.159 114.436 154.412 2.744  1.969  -2.322 H9   A1LWX 33 
A1LWX H10  H10 H  0 1 N N N N N N 118.231 113.165 151.832 2.169  0.752  1.091  H10  A1LWX 34 
A1LWX H11  H11 H  0 1 N N N N N N 119.899 112.578 153.757 3.390  2.929  -0.665 H11  A1LWX 35 
A1LWX H12  H12 H  0 1 N N N N N N 120.426 113.683 152.443 2.110  3.170  0.548  H12  A1LWX 36 
A1LWX H13  H13 H  0 1 N N N N N N 119.416 114.562 155.217 4.334  3.756  1.474  H13  A1LWX 37 
A1LWX H14  H14 H  0 1 N N N N N N 121.137 114.504 154.705 3.637  2.355  2.323  H14  A1LWX 38 
A1LWX H15  H15 H  0 1 N N N N N N 120.968 116.431 153.420 5.677  2.228  0.056  H15  A1LWX 39 
A1LWX H16  H16 H  0 1 N N N N N N 119.636 116.785 154.572 6.026  1.969  1.783  H16  A1LWX 40 
A1LWX H17  H17 H  0 1 N N N N N N 119.567 116.099 151.673 5.736  -0.191 0.600  H17  A1LWX 41 
A1LWX H18  H18 H  0 1 N N N N N N 118.545 117.221 152.634 4.456  0.050  1.812  H18  A1LWX 42 
A1LWX H19  H19 H  0 1 N N N N N N 117.164 115.398 153.448 4.209  0.625  -1.175 H19  A1LWX 43 
A1LWX H20  H20 H  0 1 N N N N N N 116.685 115.898 148.714 4.655  -2.640 1.903  H20  A1LWX 44 
A1LWX H21  H21 H  0 1 N N N N N N 118.107 116.924 149.102 3.231  -3.711 1.688  H21  A1LWX 45 
A1LWX H22  H22 H  0 1 N N N N N N 117.016 118.040 150.715 3.622  -3.941 -0.680 H22  A1LWX 46 
A1LWX H23  H23 H  0 1 N N N N N N 115.552 117.473 149.842 5.308  -3.861 -0.067 H23  A1LWX 47 
A1LWX H24  H24 H  0 1 N N N N N N 116.664 109.689 154.721 -0.405 -0.283 -2.400 H24  A1LWX 48 
A1LWX H25  H25 H  0 1 N N N N N N 116.323 111.225 155.588 -0.879 1.414  -2.149 H25  A1LWX 49 
A1LWX H26  H26 H  0 1 N N N N N N 114.088 110.411 156.218 -2.730 1.985  -0.688 H26  A1LWX 50 
# 
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 
A1LWX C11  C12  SING N N 1  
A1LWX C11  C10  SING N N 2  
A1LWX C12  C13  SING N N 3  
A1LWX C10  N09  SING N N 4  
A1LWX C13  N09  SING N N 5  
A1LWX N09  C08  SING N N 6  
A1LWX C21  C22  DOUB Y N 7  
A1LWX C21  C20  SING Y N 8  
A1LWX C08  C07  SING N N 9  
A1LWX C08  C03  SING N N 10 
A1LWX C07  C06  SING N N 11 
A1LWX O15  C14  DOUB N N 12 
A1LWX C03  C04  SING N N 13 
A1LWX C03  N02  SING N N 14 
A1LWX C22  C17  SING Y N 15 
A1LWX CL23 C20  SING N N 16 
A1LWX C04  C05  SING N N 17 
A1LWX C20  C19  DOUB Y N 18 
A1LWX C14  N02  SING N N 19 
A1LWX C14  C16  SING N N 20 
A1LWX N02  C01  SING N N 21 
A1LWX C06  C05  SING N N 22 
A1LWX C17  C16  SING N N 23 
A1LWX C17  C18  DOUB Y N 24 
A1LWX C19  C18  SING Y N 25 
A1LWX C19  CL24 SING N N 26 
A1LWX C10  H1   SING N N 27 
A1LWX C10  H2   SING N N 28 
A1LWX C13  H3   SING N N 29 
A1LWX C13  H4   SING N N 30 
A1LWX C21  H5   SING N N 31 
A1LWX C22  H6   SING N N 32 
A1LWX C01  H7   SING N N 33 
A1LWX C01  H8   SING N N 34 
A1LWX C01  H9   SING N N 35 
A1LWX C03  H10  SING N N 36 
A1LWX C04  H11  SING N N 37 
A1LWX C04  H12  SING N N 38 
A1LWX C05  H13  SING N N 39 
A1LWX C05  H14  SING N N 40 
A1LWX C06  H15  SING N N 41 
A1LWX C06  H16  SING N N 42 
A1LWX C07  H17  SING N N 43 
A1LWX C07  H18  SING N N 44 
A1LWX C08  H19  SING N N 45 
A1LWX C11  H20  SING N N 46 
A1LWX C11  H21  SING N N 47 
A1LWX C12  H22  SING N N 48 
A1LWX C12  H23  SING N N 49 
A1LWX C16  H24  SING N N 50 
A1LWX C16  H25  SING N N 51 
A1LWX C18  H26  SING N N 52 
# 
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 
A1LWX InChI            InChI                1.06  "InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1" 
A1LWX InChIKey         InChI                1.06  VQLPLYSROCPWFF-QZTJIDSGSA-N                                                                                                                       
A1LWX SMILES_CANONICAL CACTVS               3.385 "CN([C@@H]1CCCC[C@H]1N2CCCC2)C(=O)Cc3ccc(Cl)c(Cl)c3"                                                                                              
A1LWX SMILES           CACTVS               3.385 "CN([CH]1CCCC[CH]1N2CCCC2)C(=O)Cc3ccc(Cl)c(Cl)c3"                                                                                                 
A1LWX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN([C@@H]1CCCC[C@H]1N2CCCC2)C(=O)Cc3ccc(c(c3)Cl)Cl"                                                                                              
A1LWX SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C1CCCCC1N2CCCC2)C(=O)Cc3ccc(c(c3)Cl)Cl"                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1LWX 
_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-(3,4-dichlorophenyl)-~{N}-methyl-~{N}-[(1~{R},2~{R})-2-pyrrolidin-1-ylcyclohexyl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LWX "Create component"              2024-01-23 PDBJ 
A1LWX "Modify model coordinates code" 2025-08-05 PDBJ 
A1LWX "Modify synonyms"               2025-08-05 PDBJ 
A1LWX "Initial release"               2025-11-19 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1LWX 
_pdbx_chem_comp_synonyms.name         U-50488H 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
