data_A1L98
# 
_chem_comp.id                                    A1L98 
_chem_comp.name                                  "4-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]butanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H32 N2 O8 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-10 
_chem_comp.pdbx_modified_date                    2025-11-07 
_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                        612.714 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L98 
_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        9VEQ 
_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 
A1L98 C10 C1  C 0 1 Y N N N N N 38.230 5.640  45.336 1.695  -1.812 0.767  C10 A1L98 1  
A1L98 N12 N1  N 0 1 N N N N N N 39.439 1.772  43.901 -1.432 -1.925 -2.038 N12 A1L98 2  
A1L98 C20 C2  C 0 1 Y N N N N N 40.940 2.199  40.301 -4.173 0.167  -1.184 C20 A1L98 3  
A1L98 C21 C3  C 0 1 Y N N N N N 42.197 2.374  39.665 -4.608 1.236  -0.426 C21 A1L98 4  
A1L98 C22 C4  C 0 1 Y N N N N N 43.341 1.797  40.250 -4.393 1.245  0.945  C22 A1L98 5  
A1L98 C24 C5  C 0 1 Y N N N N N 41.948 0.933  42.012 -3.305 -0.885 0.786  C24 A1L98 6  
A1L98 C26 C6  C 0 1 Y N N N N N 38.475 8.472  43.541 4.229  0.285  0.603  C26 A1L98 7  
A1L98 C28 C7  C 0 1 Y N N N N N 40.328 9.873  42.738 4.438  2.637  1.003  C28 A1L98 8  
A1L98 C01 C8  C 0 1 Y N N N N N 37.741 3.282  44.882 0.020  -3.089 -0.468 C01 A1L98 9  
A1L98 C02 C9  C 0 1 Y N N N N N 37.344 4.507  45.352 1.074  -3.045 0.476  C02 A1L98 10 
A1L98 C03 C10 C 0 1 Y N N N N N 36.006 4.691  45.873 1.483  -4.231 1.107  C03 A1L98 11 
A1L98 C04 C11 C 0 1 Y N N N N N 35.132 3.600  45.918 0.863  -5.405 0.804  C04 A1L98 12 
A1L98 C05 C12 C 0 1 Y N N N N N 35.532 2.343  45.448 -0.174 -5.448 -0.125 C05 A1L98 13 
A1L98 C06 C13 C 0 1 Y N N N N N 36.833 2.160  44.938 -0.596 -4.317 -0.756 C06 A1L98 14 
A1L98 C07 C14 C 0 1 Y N N N N N 39.093 3.042  44.367 -0.393 -1.899 -1.103 C07 A1L98 15 
A1L98 C08 C15 C 0 1 Y N N N N N 39.968 4.139  44.312 0.225  -0.709 -0.790 C08 A1L98 16 
A1L98 C09 C16 C 0 1 Y N N N N N 39.515 5.422  44.792 1.266  -0.666 0.134  C09 A1L98 17 
A1L98 C19 C17 C 0 1 Y N N N N N 40.771 1.479  41.477 -3.525 -0.894 -0.579 C19 A1L98 18 
A1L98 C23 C18 C 0 1 Y N N N N N 43.215 1.078  41.425 -3.743 0.180  1.550  C23 A1L98 19 
A1L98 C27 C19 C 0 1 Y N N N N N 39.354 9.552  43.688 4.469  1.337  1.468  C27 A1L98 20 
A1L98 C29 C20 C 0 1 Y N N N N N 40.464 9.118  41.591 4.165  2.888  -0.334 C29 A1L98 21 
A1L98 C30 C21 C 0 1 Y N N N N N 39.615 8.010  41.374 3.934  1.831  -1.202 C30 A1L98 22 
A1L98 C31 C22 C 0 1 Y N N N N N 38.639 7.713  42.362 3.961  0.532  -0.731 C31 A1L98 23 
A1L98 C33 C23 C 0 1 N N N N N N 41.415 4.003  43.766 -0.226 0.563  -1.461 C33 A1L98 24 
A1L98 C34 C24 C 0 1 N N N N N N 41.844 4.961  42.611 -1.077 1.380  -0.486 C34 A1L98 25 
A1L98 C35 C25 C 0 1 N N N N N N 41.659 8.655  39.555 3.845  4.349  -2.182 C35 A1L98 26 
A1L98 C36 C26 C 0 1 N N N N N N 42.686 9.339  38.616 3.853  5.843  -2.511 C36 A1L98 27 
A1L98 C37 C27 C 0 1 N N N N N N 44.759 2.962  38.616 -4.565 2.237  3.099  C37 A1L98 28 
A1L98 C38 C28 C 0 1 N N N N N N 46.271 3.096  38.303 -5.113 3.499  3.770  C38 A1L98 29 
A1L98 C39 C29 C 0 1 N N N N N N 43.379 5.155  42.445 -1.553 2.661  -1.174 C39 A1L98 30 
A1L98 C40 C30 C 0 1 N N N N N N 43.833 5.603  41.029 -2.309 3.511  -0.186 C40 A1L98 31 
A1L98 N11 N2  N 0 1 N N N N N N 37.868 6.918  45.757 2.737  -1.752 1.697  N11 A1L98 32 
A1L98 O14 O1  O 0 1 N N N N N N 37.023 9.239  45.551 4.543  -2.197 0.075  O14 A1L98 33 
A1L98 O15 O2  O 0 1 N N N N N N 36.142 7.572  44.071 5.079  -1.358 2.368  O15 A1L98 34 
A1L98 O17 O3  O 0 1 N N N N N N 38.166 1.929  41.715 -3.778 -2.264 -2.723 O17 A1L98 35 
A1L98 O18 O4  O 0 1 N N N N N N 39.039 -0.174 42.416 -2.888 -3.369 -0.665 O18 A1L98 36 
A1L98 O25 O5  O 0 1 N N N N N N 44.592 1.956  39.630 -4.820 2.296  1.694  O25 A1L98 37 
A1L98 O32 O6  O 0 1 N N N N N N 41.439 9.487  40.689 4.133  4.166  -0.794 O32 A1L98 38 
A1L98 O41 O7  O 0 1 N N N N N N 42.915 5.834  40.140 -2.409 3.156  0.964  O41 A1L98 39 
A1L98 O42 O8  O 0 1 N N N N N N 45.060 5.724  40.763 -2.872 4.662  -0.585 O42 A1L98 40 
A1L98 S13 S1  S 0 1 N N N N N N 37.264 8.085  44.765 4.270  -1.372 1.200  S13 A1L98 41 
A1L98 S16 S2  S 0 1 N N N N N N 39.213 1.216  42.346 -2.978 -2.260 -1.549 S16 A1L98 42 
A1L98 H1  H1  H 0 1 N N N N N N 38.941 1.131  44.486 -1.247 -1.748 -2.974 H1  A1L98 43 
A1L98 H2  H2  H 0 1 N N N N N N 40.070 2.649  39.847 -4.344 0.157  -2.251 H2  A1L98 44 
A1L98 H3  H3  H 0 1 N N N N N N 42.275 2.940  38.748 -5.114 2.065  -0.899 H3  A1L98 45 
A1L98 H4  H4  H 0 1 N N N N N N 41.875 0.368  42.929 -2.799 -1.715 1.257  H4  A1L98 46 
A1L98 H5  H5  H 0 1 N N N N N N 40.979 10.719 42.903 4.626  3.458  1.679  H5  A1L98 47 
A1L98 H6  H6  H 0 1 N N N N N N 35.686 5.661  46.223 2.286  -4.212 1.829  H6  A1L98 48 
A1L98 H7  H7  H 0 1 N N N N N N 34.138 3.728  46.320 1.180  -6.315 1.291  H7  A1L98 49 
A1L98 H8  H8  H 0 1 N N N N N N 34.842 1.512  45.476 -0.650 -6.391 -0.348 H8  A1L98 50 
A1L98 H9  H9  H 0 1 N N N N N N 37.149 1.187  44.591 -1.402 -4.365 -1.474 H9  A1L98 51 
A1L98 H10 H10 H 0 1 N N N N N N 40.194 6.260  44.732 1.742  0.277  0.359  H10 A1L98 52 
A1L98 H11 H11 H 0 1 N N N N N N 44.084 0.632  41.887 -3.575 0.184  2.617  H11 A1L98 53 
A1L98 H12 H12 H 0 1 N N N N N N 39.276 10.164 44.574 4.682  1.141  2.509  H12 A1L98 54 
A1L98 H13 H13 H 0 1 N N N N N N 39.705 7.406  40.483 3.721  2.023  -2.243 H13 A1L98 55 
A1L98 H14 H14 H 0 1 N N N N N N 37.990 6.864  42.204 3.774  -0.290 -1.405 H14 A1L98 56 
A1L98 H15 H15 H 0 1 N N N N N N 41.533 2.972  43.400 0.646  1.146  -1.758 H15 A1L98 57 
A1L98 H16 H16 H 0 1 N N N N N N 42.102 4.174  44.608 -0.817 0.319  -2.343 H16 A1L98 58 
A1L98 H17 H17 H 0 1 N N N N N N 41.395 5.947  42.803 -1.941 0.791  -0.177 H17 A1L98 59 
A1L98 H18 H18 H 0 1 N N N N N N 41.449 4.555  41.668 -0.481 1.638  0.389  H18 A1L98 60 
A1L98 H19 H19 H 0 1 N N N N N N 40.711 8.506  39.018 2.864  3.932  -2.407 H19 A1L98 61 
A1L98 H20 H20 H 0 1 N N N N N N 42.051 7.681  39.883 4.602  3.841  -2.780 H20 A1L98 62 
A1L98 H21 H21 H 0 1 N N N N N N 42.861 8.701  37.737 3.096  6.351  -1.913 H21 A1L98 63 
A1L98 H22 H22 H 0 1 N N N N N N 42.292 10.313 38.290 4.834  6.260  -2.286 H22 A1L98 64 
A1L98 H23 H23 H 0 1 N N N N N N 43.633 9.488  39.155 3.633  5.983  -3.570 H23 A1L98 65 
A1L98 H24 H24 H 0 1 N N N N N N 44.368 3.924  38.979 -3.491 2.172  3.271  H24 A1L98 66 
A1L98 H25 H25 H 0 1 N N N N N N 44.216 2.666  37.706 -5.055 1.360  3.520  H25 A1L98 67 
A1L98 H26 H26 H 0 1 N N N N N N 46.419 3.862  37.528 -4.624 4.376  3.348  H26 A1L98 68 
A1L98 H27 H27 H 0 1 N N N N N N 46.810 3.389  39.216 -6.188 3.564  3.598  H27 A1L98 69 
A1L98 H28 H28 H 0 1 N N N N N N 46.658 2.131  37.943 -4.919 3.454  4.841  H28 A1L98 70 
A1L98 H29 H29 H 0 1 N N N N N N 43.871 4.198  42.675 -0.691 3.216  -1.546 H29 A1L98 71 
A1L98 H30 H30 H 0 1 N N N N N N 43.707 5.918  43.166 -2.206 2.404  -2.008 H30 A1L98 72 
A1L98 H31 H31 H 0 1 N N N N N N 38.692 7.311  46.165 2.562  -1.933 2.634  H31 A1L98 73 
A1L98 H32 H32 H 0 1 N N N N N N 45.163 5.995  39.858 -3.347 5.173  0.085  H32 A1L98 74 
# 
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 
A1L98 C38 C37 SING N N 1  
A1L98 C37 O25 SING N N 2  
A1L98 C36 C35 SING N N 3  
A1L98 C35 O32 SING N N 4  
A1L98 O25 C22 SING N N 5  
A1L98 C21 C22 DOUB Y N 6  
A1L98 C21 C20 SING Y N 7  
A1L98 O41 C40 DOUB N N 8  
A1L98 C22 C23 SING Y N 9  
A1L98 C20 C19 DOUB Y N 10 
A1L98 O32 C29 SING N N 11 
A1L98 O42 C40 SING N N 12 
A1L98 C40 C39 SING N N 13 
A1L98 C30 C29 DOUB Y N 14 
A1L98 C30 C31 SING Y N 15 
A1L98 C23 C24 DOUB Y N 16 
A1L98 C19 C24 SING Y N 17 
A1L98 C19 S16 SING N N 18 
A1L98 C29 C28 SING Y N 19 
A1L98 O17 S16 DOUB N N 20 
A1L98 S16 O18 DOUB N N 21 
A1L98 S16 N12 SING N N 22 
A1L98 C31 C26 DOUB Y N 23 
A1L98 C39 C34 SING N N 24 
A1L98 C34 C33 SING N N 25 
A1L98 C28 C27 DOUB Y N 26 
A1L98 C26 C27 SING Y N 27 
A1L98 C26 S13 SING N N 28 
A1L98 C33 C08 SING N N 29 
A1L98 N12 C07 SING N N 30 
A1L98 O15 S13 DOUB N N 31 
A1L98 C08 C07 DOUB Y N 32 
A1L98 C08 C09 SING Y N 33 
A1L98 C07 C01 SING Y N 34 
A1L98 S13 O14 DOUB N N 35 
A1L98 S13 N11 SING N N 36 
A1L98 C09 C10 DOUB Y N 37 
A1L98 C01 C06 DOUB Y N 38 
A1L98 C01 C02 SING Y N 39 
A1L98 C06 C05 SING Y N 40 
A1L98 C10 C02 SING Y N 41 
A1L98 C10 N11 SING N N 42 
A1L98 C02 C03 DOUB Y N 43 
A1L98 C05 C04 DOUB Y N 44 
A1L98 C03 C04 SING Y N 45 
A1L98 N12 H1  SING N N 46 
A1L98 C20 H2  SING N N 47 
A1L98 C21 H3  SING N N 48 
A1L98 C24 H4  SING N N 49 
A1L98 C28 H5  SING N N 50 
A1L98 C03 H6  SING N N 51 
A1L98 C04 H7  SING N N 52 
A1L98 C05 H8  SING N N 53 
A1L98 C06 H9  SING N N 54 
A1L98 C09 H10 SING N N 55 
A1L98 C23 H11 SING N N 56 
A1L98 C27 H12 SING N N 57 
A1L98 C30 H13 SING N N 58 
A1L98 C31 H14 SING N N 59 
A1L98 C33 H15 SING N N 60 
A1L98 C33 H16 SING N N 61 
A1L98 C34 H17 SING N N 62 
A1L98 C34 H18 SING N N 63 
A1L98 C35 H19 SING N N 64 
A1L98 C35 H20 SING N N 65 
A1L98 C36 H21 SING N N 66 
A1L98 C36 H22 SING N N 67 
A1L98 C36 H23 SING N N 68 
A1L98 C37 H24 SING N N 69 
A1L98 C37 H25 SING N N 70 
A1L98 C38 H26 SING N N 71 
A1L98 C38 H27 SING N N 72 
A1L98 C38 H28 SING N N 73 
A1L98 C39 H29 SING N N 74 
A1L98 C39 H30 SING N N 75 
A1L98 N11 H31 SING N N 76 
A1L98 O42 H32 SING N N 77 
# 
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 
A1L98 InChI            InChI                1.06  "InChI=1S/C30H32N2O8S2/c1-3-39-22-12-16-24(17-13-22)41(35,36)31-28-20-21(8-7-11-29(33)34)30(27-10-6-5-9-26(27)28)32-42(37,38)25-18-14-23(15-19-25)40-4-2/h5-6,9-10,12-20,31-32H,3-4,7-8,11H2,1-2H3,(H,33,34)" 
A1L98 InChIKey         InChI                1.06  KVAYHZPJAGMVIR-UHFFFAOYSA-N                                                                                                                                                                                   
A1L98 SMILES_CANONICAL CACTVS               3.385 "CCOc1ccc(cc1)[S](=O)(=O)Nc2cc(CCCC(O)=O)c(N[S](=O)(=O)c3ccc(OCC)cc3)c4ccccc24"                                                                                                                               
A1L98 SMILES           CACTVS               3.385 "CCOc1ccc(cc1)[S](=O)(=O)Nc2cc(CCCC(O)=O)c(N[S](=O)(=O)c3ccc(OCC)cc3)c4ccccc24"                                                                                                                               
A1L98 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOc1ccc(cc1)S(=O)(=O)Nc2cc(c(c3c2cccc3)NS(=O)(=O)c4ccc(cc4)OCC)CCCC(=O)O"                                                                                                                                   
A1L98 SMILES           "OpenEye OEToolkits" 2.0.7 "CCOc1ccc(cc1)S(=O)(=O)Nc2cc(c(c3c2cccc3)NS(=O)(=O)c4ccc(cc4)OCC)CCCC(=O)O"                                                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1L98 
_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        "4-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]butanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L98 "Create component" 2025-06-10 PDBJ 
A1L98 "Initial release"  2025-11-12 RCSB 
# 
