data_A1JDP
# 
_chem_comp.id                                    A1JDP 
_chem_comp.name                                  "~{N}-(2-methoxyethyl)-~{N}-[[(3~{R})-1-prop-2-ynylpyrrolidin-3-yl]methyl]naphthalene-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H26 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-20 
_chem_comp.pdbx_modified_date                    2025-08-08 
_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                        350.454 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JDP 
_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        9R9D 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1JDP C01  C1  C 0 1 N N N N N N 21.390 36.222 41.127 4.832  -0.462 -1.995 C01  A1JDP 1  
A1JDP C03  C2  C 0 1 N N N N N N 21.758 38.197 39.992 4.259  -0.448 0.333  C03  A1JDP 2  
A1JDP C04  C3  C 0 1 N N N N N N 21.641 39.698 40.277 3.610  0.414  1.417  C04  A1JDP 3  
A1JDP C06  C4  C 0 1 N N N N N N 20.121 40.337 42.192 1.190  -0.327 1.608  C06  A1JDP 4  
A1JDP C07  C5  C 0 1 N N R N N N 20.873 41.654 42.383 1.119  -1.545 0.684  C07  A1JDP 5  
A1JDP C08  C6  C 0 1 N N N N N N 20.794 42.058 43.569 0.460  -1.161 -0.661 C08  A1JDP 6  
A1JDP C11  C7  C 0 1 N N N N N N 19.293 44.621 42.122 -1.377 -4.206 0.335  C11  A1JDP 7  
A1JDP C12  C8  C 0 1 N N N N N N 17.994 45.043 41.442 -2.638 -4.309 -0.417 C12  A1JDP 8  
A1JDP C13  C9  C 0 1 N N N N N N 17.002 45.408 40.905 -3.644 -4.391 -1.017 C13  A1JDP 9  
A1JDP C14  C10 C 0 1 N N N N N N 20.232 42.728 41.476 0.199  -2.622 1.289  C14  A1JDP 10 
A1JDP C15  C11 C 0 1 N N N N N N 19.190 39.991 39.872 1.813  1.659  0.342  C15  A1JDP 11 
A1JDP C17  C12 C 0 1 Y N N N N N 17.737 40.276 40.304 0.395  1.815  -0.045 C17  A1JDP 12 
A1JDP C18  C13 C 0 1 Y N N N N N 17.061 39.272 41.001 -0.591 1.763  0.925  C18  A1JDP 13 
A1JDP C20  C14 C 0 1 Y N N N N N 15.073 40.633 41.085 -2.262 2.114  -0.814 C20  A1JDP 14 
A1JDP C21  C15 C 0 1 Y N N N N N 13.724 40.832 41.476 -3.609 2.262  -1.183 C21  A1JDP 15 
A1JDP C22  C16 C 0 1 Y N N N N N 13.057 39.825 42.172 -4.580 2.211  -0.230 C22  A1JDP 16 
A1JDP C23  C17 C 0 1 Y N N N N N 13.712 38.634 42.477 -4.259 2.013  1.112  C23  A1JDP 17 
A1JDP C24  C18 C 0 1 Y N N N N N 15.037 38.433 42.105 -2.966 1.858  1.507  C24  A1JDP 18 
A1JDP C26  C19 C 0 1 Y N N N N N 17.088 41.475 39.982 0.059  2.022  -1.395 C26  A1JDP 19 
A1JDP O02  O1  O 0 1 N N N N N N 21.871 37.542 41.222 4.245  0.258  -0.909 O02  A1JDP 20 
A1JDP C09  C20 C 0 1 N N N N N N 19.788 43.324 43.570 -0.417 -2.397 -0.983 C09  A1JDP 21 
A1JDP C19  C21 C 0 1 Y N N N N N 15.711 39.468 41.396 -1.935 1.912  0.551  C19  A1JDP 22 
A1JDP C25  C22 C 0 1 Y N N N N N 15.768 41.665 40.375 -1.236 2.168  -1.775 C25  A1JDP 23 
A1JDP N05  N1  N 0 1 N N N N N N 20.305 39.997 40.794 2.193  0.612  1.100  N05  A1JDP 24 
A1JDP N10  N2  N 0 1 N N N N N N 19.291 43.460 42.398 -0.929 -2.807 0.350  N10  A1JDP 25 
A1JDP O16  O2  O 0 1 N N N N N N 19.411 39.712 38.738 2.636  2.476  -0.024 O16  A1JDP 26 
A1JDP H013 H1  H 0 0 N N N N N N 21.487 35.725 42.103 4.287  -1.394 -2.149 H013 A1JDP 27 
A1JDP H011 H2  H 0 0 N N N N N N 20.332 36.238 40.828 4.782  0.142  -2.901 H011 A1JDP 28 
A1JDP H012 H3  H 0 0 N N N N N N 21.975 35.672 40.375 5.873  -0.685 -1.763 H012 A1JDP 29 
A1JDP H031 H4  H 0 0 N N N N N N 22.649 38.000 39.378 5.289  -0.670 0.613  H031 A1JDP 30 
A1JDP H032 H5  H 0 0 N N N N N N 20.862 37.845 39.460 3.702  -1.380 0.227  H032 A1JDP 31 
A1JDP H041 H6  H 0 0 N N N N N N 22.396 39.989 41.023 3.699  -0.087 2.381  H041 A1JDP 32 
A1JDP H042 H7  H 0 0 N N N N N N 21.808 40.261 39.347 4.111  1.380  1.462  H042 A1JDP 33 
A1JDP H061 H8  H 0 0 N N N N N N 20.543 39.554 42.839 0.217  0.162  1.639  H061 A1JDP 34 
A1JDP H062 H9  H 0 0 N N N N N N 19.053 40.465 42.421 1.468  -0.648 2.612  H062 A1JDP 35 
A1JDP H071 H10 H 0 0 N N N N N N 21.913 41.508 42.057 2.116  -1.951 0.516  H071 A1JDP 36 
A1JDP H082 H11 H 0 0 N N N N N N 20.398 41.260 44.214 -0.156 -0.269 -0.547 H082 A1JDP 37 
A1JDP H081 H12 H 0 0 N N N N N N 21.787 42.364 43.931 1.216  -1.010 -1.431 H081 A1JDP 38 
A1JDP H112 H13 H 0 0 N N N N N N 20.133 44.824 41.442 -1.534 -4.548 1.357  H112 A1JDP 39 
A1JDP H111 H14 H 0 0 N N N N N N 19.418 45.206 43.045 -0.617 -4.825 -0.143 H111 A1JDP 40 
A1JDP H131 H15 H 0 0 N N N N N N 16.115 45.734 40.425 -4.544 -4.464 -1.553 H131 A1JDP 41 
A1JDP H142 H16 H 0 0 N N N N N N 19.683 42.262 40.644 0.746  -3.557 1.401  H142 A1JDP 42 
A1JDP H141 H17 H 0 0 N N N N N N 20.997 43.409 41.074 -0.175 -2.289 2.258  H141 A1JDP 43 
A1JDP H181 H18 H 0 0 N N N N N N 17.565 38.347 41.239 -0.329 1.609  1.961  H181 A1JDP 44 
A1JDP H211 H19 H 0 0 N N N N N N 13.218 41.756 41.237 -3.874 2.417  -2.219 H211 A1JDP 45 
A1JDP H221 H20 H 0 0 N N N N N N 12.030 39.968 42.475 -5.615 2.326  -0.518 H221 A1JDP 46 
A1JDP H231 H21 H 0 0 N N N N N N 13.184 37.857 43.009 -5.049 1.976  1.848  H231 A1JDP 47 
A1JDP H241 H22 H 0 0 N N N N N N 15.544 37.511 42.349 -2.732 1.706  2.550  H241 A1JDP 48 
A1JDP H261 H23 H 0 0 N N N N N N 17.609 42.245 39.433 0.840  2.064  -2.139 H261 A1JDP 49 
A1JDP H092 H24 H 0 0 N N N N N N 18.980 43.153 44.296 -1.240 -2.123 -1.643 H092 A1JDP 50 
A1JDP H091 H25 H 0 0 N N N N N N 20.341 44.235 43.845 0.184  -3.190 -1.427 H091 A1JDP 51 
A1JDP H251 H26 H 0 0 N N N N N N 15.265 42.593 40.144 -1.479 2.326  -2.815 H251 A1JDP 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 
A1JDP O02 C01  SING N N 1  
A1JDP C03 O02  SING N N 2  
A1JDP C04 C03  SING N N 3  
A1JDP N05 C04  SING N N 4  
A1JDP C07 C06  SING N N 5  
A1JDP C08 C07  SING N N 6  
A1JDP C09 C08  SING N N 7  
A1JDP N10 C09  SING N N 8  
A1JDP C12 C11  SING N N 9  
A1JDP C13 C12  TRIP N N 10 
A1JDP C11 N10  SING N N 11 
A1JDP C14 N10  SING N N 12 
A1JDP C06 N05  SING N N 13 
A1JDP C15 N05  SING N N 14 
A1JDP O16 C15  DOUB N N 15 
A1JDP C17 C15  SING N N 16 
A1JDP C18 C17  DOUB Y N 17 
A1JDP C19 C18  SING Y N 18 
A1JDP C20 C19  DOUB Y N 19 
A1JDP C22 C21  DOUB Y N 20 
A1JDP C23 C22  SING Y N 21 
A1JDP C24 C23  DOUB Y N 22 
A1JDP C21 C20  SING Y N 23 
A1JDP C25 C20  SING Y N 24 
A1JDP C26 C25  DOUB Y N 25 
A1JDP C07 C14  SING N N 26 
A1JDP C17 C26  SING Y N 27 
A1JDP C19 C24  SING Y N 28 
A1JDP C01 H013 SING N N 29 
A1JDP C01 H011 SING N N 30 
A1JDP C01 H012 SING N N 31 
A1JDP C03 H031 SING N N 32 
A1JDP C03 H032 SING N N 33 
A1JDP C04 H041 SING N N 34 
A1JDP C04 H042 SING N N 35 
A1JDP C06 H061 SING N N 36 
A1JDP C06 H062 SING N N 37 
A1JDP C07 H071 SING N N 38 
A1JDP C08 H082 SING N N 39 
A1JDP C08 H081 SING N N 40 
A1JDP C11 H112 SING N N 41 
A1JDP C11 H111 SING N N 42 
A1JDP C13 H131 SING N N 43 
A1JDP C14 H142 SING N N 44 
A1JDP C14 H141 SING N N 45 
A1JDP C18 H181 SING N N 46 
A1JDP C21 H211 SING N N 47 
A1JDP C22 H221 SING N N 48 
A1JDP C23 H231 SING N N 49 
A1JDP C24 H241 SING N N 50 
A1JDP C26 H261 SING N N 51 
A1JDP C09 H092 SING N N 52 
A1JDP C09 H091 SING N N 53 
A1JDP C25 H251 SING N N 54 
# 
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 
A1JDP InChI            InChI                1.06  "InChI=1S/C22H26N2O2/c1-3-11-23-12-10-18(16-23)17-24(13-14-26-2)22(25)21-9-8-19-6-4-5-7-20(19)15-21/h1,4-9,15,18H,10-14,16-17H2,2H3" 
A1JDP InChIKey         InChI                1.06  PEDMWTLVZNXASH-UHFFFAOYSA-N                                                                                                          
A1JDP SMILES_CANONICAL CACTVS               3.385 "COCCN(C[C@@H]1CCN(CC#C)C1)C(=O)c2ccc3ccccc3c2"                                                                                      
A1JDP SMILES           CACTVS               3.385 "COCCN(C[CH]1CCN(CC#C)C1)C(=O)c2ccc3ccccc3c2"                                                                                        
A1JDP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COCCN(C[C@@H]1CCN(C1)CC#C)C(=O)c2ccc3ccccc3c2"                                                                                      
A1JDP SMILES           "OpenEye OEToolkits" 2.0.7 "COCCN(CC1CCN(C1)CC#C)C(=O)c2ccc3ccccc3c2"                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1JDP 
_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        "~{N}-(2-methoxyethyl)-~{N}-[[(3~{R})-1-prop-2-ynylpyrrolidin-3-yl]methyl]naphthalene-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JDP "Create component" 2025-05-20 PDBE 
A1JDP "Initial release"  2025-08-13 RCSB 
# 
