data_A1JDO
# 
_chem_comp.id                                    A1JDO 
_chem_comp.name                                  "~{N}-(3-methoxypropyl)-~{N}-[[(3~{S})-1-prop-2-ynylpyrrolidin-3-yl]methyl]naphthalene-2-sulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H28 N2 O3 S" 
_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                        400.534 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JDO 
_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        9R9E 
_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 
A1JDO C01  C1  C 0 1 N N N N N N 17.409 47.614 41.286 6.916  0.893  -2.147 C01  A1JDO 1  
A1JDO C03  C2  C 0 1 N N N N N N 18.336 47.710 39.107 4.661  0.628  -1.377 C03  A1JDO 2  
A1JDO C04  C3  C 0 1 N N N N N N 18.993 46.320 39.038 3.774  0.791  -0.141 C04  A1JDO 3  
A1JDO C05  C4  C 0 1 N N N N N N 17.968 45.220 38.746 2.340  0.383  -0.486 C05  A1JDO 4  
A1JDO C07  C5  C 0 1 N N N N N N 18.453 43.888 40.820 0.896  1.842  1.006  C07  A1JDO 5  
A1JDO C08  C6  C 0 1 N N S N N N 19.890 43.789 41.367 -0.137 2.198  -0.065 C08  A1JDO 6  
A1JDO C10  C7  C 0 1 N N N N N N 21.151 42.097 42.577 -2.583 2.244  -0.204 C10  A1JDO 7  
A1JDO C12  C8  C 0 1 N N N N N N 22.551 41.763 41.157 -2.903 4.644  -0.001 C12  A1JDO 8  
A1JDO C13  C9  C 0 1 N N N N N N 23.688 41.548 42.173 -4.106 4.725  -0.845 C13  A1JDO 9  
A1JDO C14  C10 C 0 1 N N N N N N 24.543 41.385 42.986 -5.066 4.789  -1.517 C14  A1JDO 10 
A1JDO C15  C11 C 0 1 N N N N N N 20.744 43.157 40.580 -0.698 3.623  0.167  C15  A1JDO 11 
A1JDO C20  C12 C 0 1 Y N N N N N 16.533 40.645 40.220 0.029  -2.544 0.027  C20  A1JDO 12 
A1JDO C21  C13 C 0 1 Y N N N N N 15.480 40.073 40.975 -1.066 -3.246 -0.507 C21  A1JDO 13 
A1JDO C22  C14 C 0 1 Y N N N N N 14.269 40.690 41.017 -2.366 -2.988 -0.007 C22  A1JDO 14 
A1JDO C23  C15 C 0 1 Y N N N N N 13.208 40.115 41.778 -3.461 -3.689 -0.542 C23  A1JDO 15 
A1JDO C24  C16 C 0 1 Y N N N N N 13.434 38.933 42.460 -3.258 -4.603 -1.530 C24  A1JDO 16 
A1JDO C26  C17 C 0 1 Y N N N N N 15.714 38.842 41.677 -0.895 -4.197 -1.527 C26  A1JDO 17 
A1JDO C27  C18 C 0 1 Y N N N N N 14.044 41.908 40.325 -2.537 -2.037 1.013  C27  A1JDO 18 
A1JDO C28  C19 C 0 1 Y N N N N N 15.077 42.468 39.593 -1.454 -1.377 1.506  C28  A1JDO 19 
A1JDO O02  O1  O 0 1 N N N N N N 17.176 47.628 39.901 6.000  1.009  -1.055 O02  A1JDO 20 
A1JDO C09  C20 C 0 1 N N N N N N 19.859 42.975 42.592 -1.392 1.306  0.068  C09  A1JDO 21 
A1JDO C19  C21 C 0 1 Y N N N N N 16.314 41.834 39.547 -0.174 -1.630 1.014  C19  A1JDO 22 
A1JDO C25  C22 C 0 1 Y N N N N N 14.672 38.282 42.403 -1.978 -4.856 -2.021 C25  A1JDO 23 
A1JDO N06  N1  N 0 1 N N N N N N 18.312 43.927 39.366 1.490  0.539  0.697  N06  A1JDO 24 
A1JDO N11  N2  N 0 1 N N N N N N 21.803 42.562 41.607 -2.023 3.580  -0.504 N11  A1JDO 25 
A1JDO O17  O2  O 0 1 N N N N N N 18.697 41.521 38.329 0.770  -0.225 2.931  O17  A1JDO 26 
A1JDO O18  O3  O 0 1 N N N N N N 17.207 42.846 37.237 2.324  -1.619 1.557  O18  A1JDO 27 
A1JDO S16  S1  S 0 1 N N N N N N 17.679 42.542 38.591 1.201  -0.758 1.686  S16  A1JDO 28 
A1JDO H012 H1  H 0 0 N N N N N N 16.449 47.549 41.819 6.948  -0.143 -2.485 H012 A1JDO 29 
A1JDO H013 H2  H 0 0 N N N N N N 18.032 46.745 41.544 6.587  1.533  -2.966 H013 A1JDO 30 
A1JDO H011 H3  H 0 0 N N N N N N 17.929 48.538 41.580 7.910  1.201  -1.821 H011 A1JDO 31 
A1JDO H032 H4  H 0 0 N N N N N N 18.067 48.042 38.093 4.647  -0.413 -1.699 H032 A1JDO 32 
A1JDO H031 H5  H 0 0 N N N N N N 19.039 48.429 39.553 4.286  1.262  -2.180 H031 A1JDO 33 
A1JDO H042 H6  H 0 0 N N N N N N 19.749 46.323 38.239 4.149  0.156  0.662  H042 A1JDO 34 
A1JDO H041 H7  H 0 0 N N N N N N 19.478 46.107 40.002 3.788  1.832  0.181  H041 A1JDO 35 
A1JDO H051 H8  H 0 0 N N N N N N 16.989 45.543 39.131 1.965  1.017  -1.289 H051 A1JDO 36 
A1JDO H052 H9  H 0 0 N N N N N N 17.906 45.080 37.657 2.326  -0.658 -0.808 H052 A1JDO 37 
A1JDO H072 H10 H 0 0 N N N N N N 17.894 43.014 41.187 1.677  2.602  1.024  H072 A1JDO 38 
A1JDO H071 H11 H 0 0 N N N N N N 18.004 44.807 41.224 0.409  1.798  1.980  H071 A1JDO 39 
A1JDO H081 H12 H 0 0 N N N N N N 20.239 44.803 41.612 0.297  2.112  -1.061 H081 A1JDO 40 
A1JDO H101 H13 H 0 0 N N N N N N 21.712 42.204 43.517 -3.155 1.881  -1.058 H101 A1JDO 41 
A1JDO H102 H14 H 0 0 N N N N N N 20.906 41.037 42.416 -3.224 2.295  0.676  H102 A1JDO 42 
A1JDO H121 H15 H 0 0 N N N N N N 22.965 42.133 40.207 -2.374 5.596  -0.030 H121 A1JDO 43 
A1JDO H122 H16 H 0 0 N N N N N N 22.023 40.814 40.982 -3.193 4.421  1.026  H122 A1JDO 44 
A1JDO H141 H17 H 0 0 N N N N N N 25.304 41.240 43.710 -5.925 4.847  -2.119 H141 A1JDO 45 
A1JDO H151 H18 H 0 0 N N N N N N 21.224 43.854 39.877 -0.813 3.823  1.232  H151 A1JDO 46 
A1JDO H152 H19 H 0 0 N N N N N N 20.244 42.354 40.018 -0.056 4.370  -0.299 H152 A1JDO 47 
A1JDO H201 H20 H 0 0 N N N N N N 17.496 40.159 40.170 1.027  -2.733 -0.341 H201 A1JDO 48 
A1JDO H231 H21 H 0 0 N N N N N N 12.242 40.596 41.821 -4.458 -3.504 -0.171 H231 A1JDO 49 
A1JDO H241 H22 H 0 0 N N N N N N 12.638 38.503 43.049 -4.101 -5.141 -1.939 H241 A1JDO 50 
A1JDO H261 H23 H 0 0 N N N N N N 16.681 38.362 41.641 0.090  -4.403 -1.918 H261 A1JDO 51 
A1JDO H271 H24 H 0 0 N N N N N N 13.079 42.392 40.369 -3.523 -1.830 1.403  H271 A1JDO 52 
A1JDO H281 H25 H 0 0 N N N N N N 14.923 43.394 39.059 -1.588 -0.646 2.290  H281 A1JDO 53 
A1JDO H091 H26 H 0 0 N N N N N N 19.852 43.625 43.479 -1.367 0.504  -0.670 H091 A1JDO 54 
A1JDO H092 H27 H 0 0 N N N N N N 18.965 42.334 42.600 -1.458 0.893  1.074  H092 A1JDO 55 
A1JDO H251 H28 H 0 0 N N N N N N 14.816 37.346 42.923 -1.844 -5.587 -2.805 H251 A1JDO 56 
# 
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 
A1JDO O02 C01  SING N N 1  
A1JDO C03 O02  SING N N 2  
A1JDO C04 C03  SING N N 3  
A1JDO C05 C04  SING N N 4  
A1JDO N06 C05  SING N N 5  
A1JDO C08 C07  SING N N 6  
A1JDO C09 C08  SING N N 7  
A1JDO C10 C09  SING N N 8  
A1JDO N11 C10  SING N N 9  
A1JDO C13 C12  SING N N 10 
A1JDO C14 C13  TRIP N N 11 
A1JDO C12 N11  SING N N 12 
A1JDO C15 N11  SING N N 13 
A1JDO C07 N06  SING N N 14 
A1JDO S16 N06  SING N N 15 
A1JDO O17 S16  DOUB N N 16 
A1JDO O18 S16  DOUB N N 17 
A1JDO C19 S16  SING N N 18 
A1JDO C20 C19  DOUB Y N 19 
A1JDO C21 C20  SING Y N 20 
A1JDO C22 C21  DOUB Y N 21 
A1JDO C24 C23  DOUB Y N 22 
A1JDO C25 C24  SING Y N 23 
A1JDO C26 C25  DOUB Y N 24 
A1JDO C23 C22  SING Y N 25 
A1JDO C27 C22  SING Y N 26 
A1JDO C28 C27  DOUB Y N 27 
A1JDO C08 C15  SING N N 28 
A1JDO C19 C28  SING Y N 29 
A1JDO C21 C26  SING Y N 30 
A1JDO C01 H012 SING N N 31 
A1JDO C01 H013 SING N N 32 
A1JDO C01 H011 SING N N 33 
A1JDO C03 H032 SING N N 34 
A1JDO C03 H031 SING N N 35 
A1JDO C04 H042 SING N N 36 
A1JDO C04 H041 SING N N 37 
A1JDO C05 H051 SING N N 38 
A1JDO C05 H052 SING N N 39 
A1JDO C07 H072 SING N N 40 
A1JDO C07 H071 SING N N 41 
A1JDO C08 H081 SING N N 42 
A1JDO C10 H101 SING N N 43 
A1JDO C10 H102 SING N N 44 
A1JDO C12 H121 SING N N 45 
A1JDO C12 H122 SING N N 46 
A1JDO C14 H141 SING N N 47 
A1JDO C15 H151 SING N N 48 
A1JDO C15 H152 SING N N 49 
A1JDO C20 H201 SING N N 50 
A1JDO C23 H231 SING N N 51 
A1JDO C24 H241 SING N N 52 
A1JDO C26 H261 SING N N 53 
A1JDO C27 H271 SING N N 54 
A1JDO C28 H281 SING N N 55 
A1JDO C09 H091 SING N N 56 
A1JDO C09 H092 SING N N 57 
A1JDO C25 H251 SING N N 58 
# 
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 
A1JDO InChI            InChI                1.06  "InChI=1S/C22H28N2O3S/c1-3-12-23-14-11-19(17-23)18-24(13-6-15-27-2)28(25,26)22-10-9-20-7-4-5-8-21(20)16-22/h1,4-5,7-10,16,19H,6,11-15,17-18H2,2H3" 
A1JDO InChIKey         InChI                1.06  NTSSFAYVZQLMOD-UHFFFAOYSA-N                                                                                                                        
A1JDO SMILES_CANONICAL CACTVS               3.385 "COCCCN(C[C@H]1CCN(CC#C)C1)[S](=O)(=O)c2ccc3ccccc3c2"                                                                                              
A1JDO SMILES           CACTVS               3.385 "COCCCN(C[CH]1CCN(CC#C)C1)[S](=O)(=O)c2ccc3ccccc3c2"                                                                                               
A1JDO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COCCCN(C[C@H]1CCN(C1)CC#C)S(=O)(=O)c2ccc3ccccc3c2"                                                                                                
A1JDO SMILES           "OpenEye OEToolkits" 2.0.7 "COCCCN(CC1CCN(C1)CC#C)S(=O)(=O)c2ccc3ccccc3c2"                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1JDO 
_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}-(3-methoxypropyl)-~{N}-[[(3~{S})-1-prop-2-ynylpyrrolidin-3-yl]methyl]naphthalene-2-sulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JDO "Create component" 2025-05-20 PDBE 
A1JDO "Initial release"  2025-08-13 RCSB 
# 
