data_A1IYQ
# 
_chem_comp.id                                    A1IYQ 
_chem_comp.name                                  "~{N}-methyl-~{N}-[[(3~{R})-1-(phenylmethyl)pyrrolidin-3-yl]methyl]naphthalene-2-sulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H26 N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-14 
_chem_comp.pdbx_modified_date                    2025-06-27 
_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                        394.530 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IYQ 
_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        9I03 
_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 
A1IYQ C10  C1  C 0 1 Y N N N N N 24.001 41.762 42.419 -5.454 0.786  -1.083 C10  A1IYQ 1  
A1IYQ C13  C2  C 0 1 Y N N N N N 23.238 39.122 43.046 -6.417 0.387  1.477  C13  A1IYQ 2  
A1IYQ C15  C3  C 0 1 N N N N N N 21.340 42.728 40.793 -1.543 -1.408 -1.291 C15  A1IYQ 3  
A1IYQ C20  C4  C 0 1 Y N N N N N 14.591 42.056 39.426 3.608  0.310  1.265  C20  A1IYQ 4  
A1IYQ C21  C5  C 0 1 Y N N N N N 13.706 41.451 40.309 3.570  1.627  1.607  C21  A1IYQ 5  
A1IYQ C22  C6  C 0 1 Y N N N N N 14.079 40.352 41.140 2.994  2.558  0.726  C22  A1IYQ 6  
A1IYQ C24  C7  C 0 1 Y N N N N N 13.631 38.643 42.852 2.372  4.798  0.166  C24  A1IYQ 7  
A1IYQ C26  C8  C 0 1 Y N N N N N 15.838 38.785 41.854 1.885  3.040  -1.389 C26  A1IYQ 8  
A1IYQ C28  C9  C 0 1 Y N N N N N 16.288 40.561 40.083 2.513  0.740  -0.824 C28  A1IYQ 9  
A1IYQ C01  C10 C 0 1 N N N N N N 17.493 45.030 38.983 1.743  -3.094 1.582  C01  A1IYQ 10 
A1IYQ C03  C11 C 0 1 N N N N N N 18.758 43.303 40.284 0.583  -2.622 -0.625 C03  A1IYQ 11 
A1IYQ C04  C12 C 0 1 N N R N N N 20.297 43.669 40.139 -0.331 -1.433 -0.326 C04  A1IYQ 12 
A1IYQ C05  C13 C 0 1 N N N N N N 20.641 43.568 38.665 -1.029 -1.600 1.049  C05  A1IYQ 13 
A1IYQ C06  C14 C 0 1 N N N N N N 22.125 43.144 38.598 -2.322 -0.774 0.887  C06  A1IYQ 14 
A1IYQ C08  C15 C 0 1 N N N N N N 23.061 41.400 40.030 -3.928 -1.187 -0.884 C08  A1IYQ 15 
A1IYQ C09  C16 C 0 1 Y N N N N N 23.376 40.950 41.448 -4.977 -0.264 -0.321 C09  A1IYQ 16 
A1IYQ C11  C17 C 0 1 Y N N N N N 24.240 41.246 43.695 -6.413 1.637  -0.565 C11  A1IYQ 17 
A1IYQ C12  C18 C 0 1 Y N N N N N 23.866 39.932 44.002 -6.894 1.437  0.715  C12  A1IYQ 18 
A1IYQ C14  C19 C 0 1 Y N N N N N 22.997 39.628 41.769 -5.463 -0.467 0.957  C14  A1IYQ 19 
A1IYQ C19  C20 C 0 1 Y N N N N N 15.955 41.609 39.258 3.083  -0.132 0.052  C19  A1IYQ 20 
A1IYQ C23  C21 C 0 1 Y N N N N N 13.211 39.700 42.071 2.938  3.925  1.044  C23  A1IYQ 21 
A1IYQ C25  C22 C 0 1 Y N N N N N 14.970 38.176 42.736 1.848  4.356  -1.048 C25  A1IYQ 22 
A1IYQ C27  C23 C 0 1 Y N N N N N 15.419 39.896 41.019 2.461  2.109  -0.508 C27  A1IYQ 23 
A1IYQ N02  N1  N 0 1 N N N N N N 17.920 43.605 39.067 1.776  -2.547 0.223  N02  A1IYQ 24 
A1IYQ N07  N2  N 0 1 N N N N N N 22.583 42.797 39.985 -2.593 -0.667 -0.559 N07  A1IYQ 25 
A1IYQ O17  O1  O 0 1 N N N N N N 16.475 43.109 37.063 3.089  -1.924 -1.771 O17  A1IYQ 26 
A1IYQ O18  O2  O 0 1 N N N N N N 18.159 41.508 37.656 4.232  -2.389 0.403  O18  A1IYQ 27 
A1IYQ S16  S1  S 0 1 N N N N N N 17.163 42.420 38.129 3.160  -1.844 -0.354 S16  A1IYQ 28 
A1IYQ H101 H1  H 0 0 N N N N N N 24.292 42.774 42.177 -5.075 0.945  -2.082 H101 A1IYQ 29 
A1IYQ H131 H2  H 0 0 N N N N N N 22.943 38.114 43.296 -6.793 0.231  2.478  H131 A1IYQ 30 
A1IYQ H152 H3  H 0 0 N N N N N N 20.958 41.697 40.805 -1.284 -0.887 -2.212 H152 A1IYQ 31 
A1IYQ H151 H4  H 0 0 N N N N N N 21.545 43.055 41.823 -1.877 -2.422 -1.510 H151 A1IYQ 32 
A1IYQ H201 H5  H 0 0 N N N N N N 14.246 42.895 38.841 4.055  -0.403 1.942  H201 A1IYQ 33 
A1IYQ H211 H6  H 0 0 N N N N N N 12.695 41.827 40.369 3.980  1.955  2.551  H211 A1IYQ 34 
A1IYQ H241 H7  H 0 0 N N N N N N 12.949 38.174 43.546 2.330  5.849  0.413  H241 A1IYQ 35 
A1IYQ H261 H8  H 0 0 N N N N N N 16.854 38.427 41.783 1.474  2.712  -2.333 H261 A1IYQ 36 
A1IYQ H281 H9  H 0 0 N N N N N N 17.304 40.200 40.023 2.111  0.384  -1.760 H281 A1IYQ 37 
A1IYQ H013 H10 H 0 0 N N N N N N 16.888 45.179 38.076 2.048  -4.140 1.559  H013 A1IYQ 38 
A1IYQ H012 H11 H 0 0 N N N N N N 16.894 45.286 39.869 2.426  -2.530 2.217  H012 A1IYQ 39 
A1IYQ H011 H12 H 0 0 N N N N N N 18.382 45.677 38.942 0.731  -3.019 1.980  H011 A1IYQ 40 
A1IYQ H032 H13 H 0 0 N N N N N N 18.680 42.226 40.495 0.050  -3.551 -0.422 H032 A1IYQ 41 
A1IYQ H031 H14 H 0 0 N N N N N N 18.349 43.873 41.131 0.881  -2.597 -1.674 H031 A1IYQ 42 
A1IYQ H041 H15 H 0 0 N N N N N N 20.456 44.698 40.493 0.223  -0.495 -0.371 H041 A1IYQ 43 
A1IYQ H052 H16 H 0 0 N N N N N N 20.006 42.814 38.176 -1.262 -2.648 1.238  H052 A1IYQ 44 
A1IYQ H051 H17 H 0 0 N N N N N N 20.500 44.541 38.173 -0.408 -1.196 1.849  H051 A1IYQ 45 
A1IYQ H062 H18 H 0 0 N N N N N N 22.232 42.268 37.942 -3.150 -1.280 1.383  H062 A1IYQ 46 
A1IYQ H061 H19 H 0 0 N N N N N N 22.731 43.973 38.204 -2.184 0.219  1.315  H061 A1IYQ 47 
A1IYQ H081 H20 H 0 0 N N N N N N 23.973 41.317 39.420 -4.046 -2.180 -0.450 H081 A1IYQ 48 
A1IYQ H082 H21 H 0 0 N N N N N N 22.281 40.745 39.615 -4.040 -1.248 -1.967 H082 A1IYQ 49 
A1IYQ H111 H22 H 0 0 N N N N N N 24.714 41.861 44.446 -6.786 2.457  -1.160 H111 A1IYQ 50 
A1IYQ H121 H23 H 0 0 N N N N N N 24.064 39.538 44.988 -7.640 2.104  1.122  H121 A1IYQ 51 
A1IYQ H141 H24 H 0 0 N N N N N N 22.520 39.008 41.024 -5.090 -1.287 1.552  H141 A1IYQ 52 
A1IYQ H231 H25 H 0 0 N N N N N N 12.193 40.047 42.166 3.340  4.282  1.981  H231 A1IYQ 53 
A1IYQ H251 H26 H 0 0 N N N N N N 15.306 37.345 43.338 1.405  5.070  -1.727 H251 A1IYQ 54 
# 
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 
A1IYQ N02 C01  SING N N 1  
A1IYQ C04 C03  SING N N 2  
A1IYQ C05 C04  SING N N 3  
A1IYQ C06 C05  SING N N 4  
A1IYQ N07 C06  SING N N 5  
A1IYQ C09 C08  SING N N 6  
A1IYQ C10 C09  DOUB Y N 7  
A1IYQ C11 C10  SING Y N 8  
A1IYQ C12 C11  DOUB Y N 9  
A1IYQ C13 C12  SING Y N 10 
A1IYQ C14 C13  DOUB Y N 11 
A1IYQ C08 N07  SING N N 12 
A1IYQ C15 N07  SING N N 13 
A1IYQ C03 N02  SING N N 14 
A1IYQ S16 N02  SING N N 15 
A1IYQ O17 S16  DOUB N N 16 
A1IYQ O18 S16  DOUB N N 17 
A1IYQ C19 S16  SING N N 18 
A1IYQ C20 C19  DOUB Y N 19 
A1IYQ C21 C20  SING Y N 20 
A1IYQ C22 C21  DOUB Y N 21 
A1IYQ C23 C22  SING Y N 22 
A1IYQ C24 C23  DOUB Y N 23 
A1IYQ C25 C24  SING Y N 24 
A1IYQ C26 C25  DOUB Y N 25 
A1IYQ C27 C26  SING Y N 26 
A1IYQ C28 C27  DOUB Y N 27 
A1IYQ C04 C15  SING N N 28 
A1IYQ C09 C14  SING Y N 29 
A1IYQ C19 C28  SING Y N 30 
A1IYQ C22 C27  SING Y N 31 
A1IYQ C10 H101 SING N N 32 
A1IYQ C13 H131 SING N N 33 
A1IYQ C15 H152 SING N N 34 
A1IYQ C15 H151 SING N N 35 
A1IYQ C20 H201 SING N N 36 
A1IYQ C21 H211 SING N N 37 
A1IYQ C24 H241 SING N N 38 
A1IYQ C26 H261 SING N N 39 
A1IYQ C28 H281 SING N N 40 
A1IYQ C01 H013 SING N N 41 
A1IYQ C01 H012 SING N N 42 
A1IYQ C01 H011 SING N N 43 
A1IYQ C03 H032 SING N N 44 
A1IYQ C03 H031 SING N N 45 
A1IYQ C04 H041 SING N N 46 
A1IYQ C05 H052 SING N N 47 
A1IYQ C05 H051 SING N N 48 
A1IYQ C06 H062 SING N N 49 
A1IYQ C06 H061 SING N N 50 
A1IYQ C08 H081 SING N N 51 
A1IYQ C08 H082 SING N N 52 
A1IYQ C11 H111 SING N N 53 
A1IYQ C12 H121 SING N N 54 
A1IYQ C14 H141 SING N N 55 
A1IYQ C23 H231 SING N N 56 
A1IYQ C25 H251 SING N N 57 
# 
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 
A1IYQ InChI            InChI                1.06  "InChI=1S/C23H26N2O2S/c1-24(16-20-13-14-25(18-20)17-19-7-3-2-4-8-19)28(26,27)23-12-11-21-9-5-6-10-22(21)15-23/h2-12,15,20H,13-14,16-18H2,1H3" 
A1IYQ InChIKey         InChI                1.06  FNPKLEUPADIGIY-UHFFFAOYSA-N                                                                                                                   
A1IYQ SMILES_CANONICAL CACTVS               3.385 "CN(C[C@@H]1CCN(C1)Cc2ccccc2)[S](=O)(=O)c3ccc4ccccc4c3"                                                                                       
A1IYQ SMILES           CACTVS               3.385 "CN(C[CH]1CCN(C1)Cc2ccccc2)[S](=O)(=O)c3ccc4ccccc4c3"                                                                                         
A1IYQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C[C@@H]1CCN(C1)Cc2ccccc2)S(=O)(=O)c3ccc4ccccc4c3"                                                                                         
A1IYQ SMILES           "OpenEye OEToolkits" 2.0.7 "CN(CC1CCN(C1)Cc2ccccc2)S(=O)(=O)c3ccc4ccccc4c3"                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1IYQ 
_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}-methyl-~{N}-[[(3~{R})-1-(phenylmethyl)pyrrolidin-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 
A1IYQ "Create component" 2025-01-14 PDBE 
A1IYQ "Initial release"  2025-07-02 RCSB 
# 
