data_A1IYP
# 
_chem_comp.id                                    A1IYP 
_chem_comp.name                                  "~{N}-methyl-~{N}-[[(3~{S})-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                     A1IYP 
_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        9I02 
_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 
A1IYP C10  C1  C 0 1 Y N N N N N 22.726 39.904 41.921 -6.648 -0.320 -1.099 C10  A1IYP 1  
A1IYP C13  C2  C 0 1 Y N N N N N 24.582 41.332 43.484 -7.842 -1.062 1.282  C13  A1IYP 2  
A1IYP C15  C3  C 0 1 N N N N N N 20.628 43.795 40.134 -2.197 -0.948 -0.020 C15  A1IYP 3  
A1IYP C20  C4  C 0 1 Y N N N N N 14.688 42.389 39.460 4.388  1.531  -0.150 C20  A1IYP 4  
A1IYP C21  C5  C 0 1 Y N N N N N 13.711 41.831 40.276 5.573  0.973  -0.520 C21  A1IYP 5  
A1IYP C22  C6  C 0 1 Y N N N N N 13.978 40.704 41.085 5.767  -0.410 -0.373 C22  A1IYP 6  
A1IYP C24  C7  C 0 1 Y N N N N N 13.284 39.021 42.703 7.130  -2.365 -0.586 C24  A1IYP 7  
A1IYP C26  C8  C 0 1 Y N N N N N 15.558 39.011 41.864 4.917  -2.590 0.309  C26  A1IYP 8  
A1IYP C28  C9  C 0 1 Y N N N N N 16.239 40.773 40.195 3.511  -0.595 0.528  C28  A1IYP 9  
A1IYP C01  C10 C 0 1 N N N N N N 17.550 45.324 38.700 0.685  2.470  -1.399 C01  A1IYP 10 
A1IYP C03  C11 C 0 1 N N N N N N 18.182 43.880 40.610 0.007  0.159  -0.602 C03  A1IYP 11 
A1IYP C04  C12 C 0 1 N N S N N N 19.555 44.398 41.057 -1.374 0.364  0.025  C04  A1IYP 12 
A1IYP C05  C13 C 0 1 N N N N N N 19.939 43.934 42.478 -2.223 1.335  -0.827 C05  A1IYP 13 
A1IYP C06  C14 C 0 1 N N N N N N 20.817 42.734 42.263 -3.646 0.747  -0.809 C06  A1IYP 14 
A1IYP C08  C15 C 0 1 N N N N N N 22.273 41.973 40.540 -4.527 -1.492 -0.473 C08  A1IYP 15 
A1IYP C09  C16 C 0 1 Y N N N N N 23.011 41.267 41.670 -5.945 -1.077 -0.180 C09  A1IYP 16 
A1IYP C11  C17 C 0 1 Y N N N N N 23.375 39.262 42.976 -7.947 0.066  -0.827 C11  A1IYP 17 
A1IYP C12  C18 C 0 1 Y N N N N N 24.306 39.974 43.750 -8.544 -0.305 0.363  C12  A1IYP 18 
A1IYP C14  C19 C 0 1 Y N N N N N 23.938 41.994 42.438 -6.544 -1.452 1.008  C14  A1IYP 19 
A1IYP C19  C20 C 0 1 Y N N N N N 16.015 41.864 39.380 3.361  0.749  0.375  C19  A1IYP 20 
A1IYP C23  C21 C 0 1 Y N N N N N 12.981 40.121 41.931 6.977  -1.021 -0.743 C23  A1IYP 21 
A1IYP C25  C22 C 0 1 Y N N N N N 14.584 38.456 42.676 6.102  -3.147 -0.061 C25  A1IYP 22 
A1IYP C27  C23 C 0 1 Y N N N N N 15.253 40.175 41.044 4.722  -1.206 0.161  C27  A1IYP 23 
A1IYP N02  N1  N 0 1 N N N N N N 17.950 43.932 39.146 0.805  1.375  -0.433 N02  A1IYP 24 
A1IYP N07  N2  N 0 1 N N N N N N 21.652 43.168 41.113 -3.602 -0.469 0.033  N07  A1IYP 25 
A1IYP O17  O1  O 0 1 N N N N N N 16.764 43.199 37.142 1.303  0.714  1.892  O17  A1IYP 26 
A1IYP O18  O2  O 0 1 N N N N N N 18.380 41.669 38.109 2.122  2.898  0.995  O18  A1IYP 27 
A1IYP S16  S1  S 0 1 N N N N N N 17.335 42.623 38.326 1.845  1.512  0.849  S16  A1IYP 28 
A1IYP H101 H1  H 0 0 N N N N N N 22.017 39.369 41.306 -6.180 -0.026 -2.027 H101 A1IYP 29 
A1IYP H131 H2  H 0 0 N N N N N N 25.297 41.863 44.095 -8.308 -1.351 2.212  H131 A1IYP 30 
A1IYP H151 H3  H 0 0 N N N N N N 21.101 44.576 39.521 -2.010 -1.488 -0.948 H151 A1IYP 31 
A1IYP H152 H4  H 0 0 N N N N N N 20.193 43.027 39.478 -1.972 -1.576 0.842  H152 A1IYP 32 
A1IYP H201 H5  H 0 0 N N N N N N 14.435 43.253 38.863 4.243  2.595  -0.260 H201 A1IYP 33 
A1IYP H211 H6  H 0 0 N N N N N N 12.724 42.269 40.292 6.360  1.592  -0.926 H211 A1IYP 34 
A1IYP H241 H7  H 0 0 N N N N N N 12.524 38.585 43.335 8.060  -2.832 -0.872 H241 A1IYP 35 
A1IYP H261 H8  H 0 0 N N N N N N 16.548 38.579 41.839 4.129  -3.208 0.714  H261 A1IYP 36 
A1IYP H281 H9  H 0 0 N N N N N N 17.228 40.339 40.192 2.706  -1.189 0.936  H281 A1IYP 37 
A1IYP H013 H10 H 0 0 N N N N N N 17.386 45.328 37.612 -0.096 3.157  -1.073 H013 A1IYP 38 
A1IYP H012 H11 H 0 0 N N N N N N 16.623 45.620 39.212 1.634  3.003  -1.464 H012 A1IYP 39 
A1IYP H011 H12 H 0 0 N N N N N N 18.351 46.034 38.952 0.428  2.065  -2.378 H011 A1IYP 40 
A1IYP H032 H13 H 0 0 N N N N N N 18.087 42.834 40.936 0.508  -0.676 -0.112 H032 A1IYP 41 
A1IYP H031 H14 H 0 0 N N N N N N 17.409 44.488 41.102 -0.106 -0.058 -1.664 H031 A1IYP 42 
A1IYP H041 H15 H 0 0 N N N N N N 19.582 45.496 41.000 -1.281 0.726  1.049  H041 A1IYP 43 
A1IYP H051 H16 H 0 0 N N N N N N 20.487 44.726 43.010 -2.219 2.330  -0.383 H051 A1IYP 44 
A1IYP H052 H17 H 0 0 N N N N N N 19.042 43.660 43.052 -1.842 1.375  -1.847 H052 A1IYP 45 
A1IYP H061 H18 H 0 0 N N N N N N 21.434 42.526 43.149 -4.341 1.469  -0.382 H061 A1IYP 46 
A1IYP H062 H19 H 0 0 N N N N N N 20.223 41.843 42.012 -3.954 0.489  -1.822 H062 A1IYP 47 
A1IYP H081 H20 H 0 0 N N N N N N 22.980 42.258 39.748 -4.318 -2.444 0.017  H081 A1IYP 48 
A1IYP H082 H21 H 0 0 N N N N N N 21.501 41.310 40.121 -4.395 -1.601 -1.549 H082 A1IYP 49 
A1IYP H111 H22 H 0 0 N N N N N N 23.163 38.226 43.196 -8.496 0.658  -1.545 H111 A1IYP 50 
A1IYP H121 H23 H 0 0 N N N N N N 24.818 39.475 44.560 -9.557 0.001  0.577  H121 A1IYP 51 
A1IYP H141 H24 H 0 0 N N N N N N 24.145 43.032 42.225 -5.996 -2.044 1.727  H141 A1IYP 52 
A1IYP H231 H25 H 0 0 N N N N N N 11.988 40.545 41.964 7.782  -0.428 -1.152 H231 A1IYP 53 
A1IYP H251 H26 H 0 0 N N N N N N 14.814 37.595 43.287 6.249  -4.210 0.054  H251 A1IYP 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 
A1IYP N02 C01  SING N N 1  
A1IYP C04 C03  SING N N 2  
A1IYP C05 C04  SING N N 3  
A1IYP C06 C05  SING N N 4  
A1IYP N07 C06  SING N N 5  
A1IYP C09 C08  SING N N 6  
A1IYP C10 C09  DOUB Y N 7  
A1IYP C11 C10  SING Y N 8  
A1IYP C12 C11  DOUB Y N 9  
A1IYP C13 C12  SING Y N 10 
A1IYP C14 C13  DOUB Y N 11 
A1IYP C08 N07  SING N N 12 
A1IYP C15 N07  SING N N 13 
A1IYP C03 N02  SING N N 14 
A1IYP S16 N02  SING N N 15 
A1IYP O17 S16  DOUB N N 16 
A1IYP O18 S16  DOUB N N 17 
A1IYP C19 S16  SING N N 18 
A1IYP C20 C19  DOUB Y N 19 
A1IYP C21 C20  SING Y N 20 
A1IYP C22 C21  DOUB Y N 21 
A1IYP C23 C22  SING Y N 22 
A1IYP C24 C23  DOUB Y N 23 
A1IYP C25 C24  SING Y N 24 
A1IYP C26 C25  DOUB Y N 25 
A1IYP C27 C26  SING Y N 26 
A1IYP C28 C27  DOUB Y N 27 
A1IYP C04 C15  SING N N 28 
A1IYP C09 C14  SING Y N 29 
A1IYP C19 C28  SING Y N 30 
A1IYP C22 C27  SING Y N 31 
A1IYP C10 H101 SING N N 32 
A1IYP C13 H131 SING N N 33 
A1IYP C15 H151 SING N N 34 
A1IYP C15 H152 SING N N 35 
A1IYP C20 H201 SING N N 36 
A1IYP C21 H211 SING N N 37 
A1IYP C24 H241 SING N N 38 
A1IYP C26 H261 SING N N 39 
A1IYP C28 H281 SING N N 40 
A1IYP C01 H013 SING N N 41 
A1IYP C01 H012 SING N N 42 
A1IYP C01 H011 SING N N 43 
A1IYP C03 H032 SING N N 44 
A1IYP C03 H031 SING N N 45 
A1IYP C04 H041 SING N N 46 
A1IYP C05 H051 SING N N 47 
A1IYP C05 H052 SING N N 48 
A1IYP C06 H061 SING N N 49 
A1IYP C06 H062 SING N N 50 
A1IYP C08 H081 SING N N 51 
A1IYP C08 H082 SING N N 52 
A1IYP C11 H111 SING N N 53 
A1IYP C12 H121 SING N N 54 
A1IYP C14 H141 SING N N 55 
A1IYP C23 H231 SING N N 56 
A1IYP 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 
A1IYP 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" 
A1IYP InChIKey         InChI                1.06  FNPKLEUPADIGIY-UHFFFAOYSA-N                                                                                                                   
A1IYP SMILES_CANONICAL CACTVS               3.385 "CN(C[C@H]1CCN(C1)Cc2ccccc2)[S](=O)(=O)c3ccc4ccccc4c3"                                                                                        
A1IYP SMILES           CACTVS               3.385 "CN(C[CH]1CCN(C1)Cc2ccccc2)[S](=O)(=O)c3ccc4ccccc4c3"                                                                                         
A1IYP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C[C@H]1CCN(C1)Cc2ccccc2)S(=O)(=O)c3ccc4ccccc4c3"                                                                                          
A1IYP SMILES           "OpenEye OEToolkits" 2.0.7 "CN(CC1CCN(C1)Cc2ccccc2)S(=O)(=O)c3ccc4ccccc4c3"                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1IYP 
_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~{S})-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 
A1IYP "Create component" 2025-01-14 PDBE 
A1IYP "Initial release"  2025-07-02 RCSB 
# 
