data_A1H92
# 
_chem_comp.id                                    A1H92 
_chem_comp.name                                  "3-(Cyclooctylamino)-5-ethoxy-2,6-difluoro-4-((3-hydroxypropyl)sulfonyl)benzenesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H30 F2 N2 O6 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-30 
_chem_comp.pdbx_modified_date                    2025-05-09 
_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                        484.578 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H92 
_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        9F30 
_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 
A1H92 O50 O1  O 0 1 N N N N N N 27.101 6.735  14.198 2.974  -0.257 1.528  O50 A1H92 1  
A1H92 S10 S1  S 0 1 N N N N N N 25.814 6.239  14.480 2.398  0.464  0.447  S10 A1H92 2  
A1H92 O49 O2  O 0 1 N N N N N N 25.710 5.407  15.689 1.971  1.810  0.610  O49 A1H92 3  
A1H92 C51 C1  C 0 1 N N N N N N 24.694 7.568  14.656 3.416  0.295  -1.045 C51 A1H92 4  
A1H92 C52 C2  C 0 1 N N N N N N 24.662 8.442  13.360 4.743  1.029  -0.844 C52 A1H92 5  
A1H92 C55 C3  C 0 1 N N N N N N 23.820 9.690  13.580 5.601  0.887  -2.102 C55 A1H92 6  
A1H92 O58 O3  O 0 1 N N N N N N 24.116 10.407 12.371 6.840  1.572  -1.914 O58 A1H92 7  
A1H92 C1  C4  C 0 1 Y N N N N N 25.229 5.239  13.147 0.920  -0.419 0.074  C1  A1H92 8  
A1H92 C6  C5  C 0 1 Y N N N N N 23.962 4.604  13.345 0.825  -1.769 0.372  C6  A1H92 9  
A1H92 O17 O4  O 0 1 N N N N N N 23.247 4.892  14.481 1.872  -2.413 0.954  O17 A1H92 10 
A1H92 C18 C6  C 0 1 N N N N N N 23.018 3.793  15.412 1.909  -2.433 2.382  C18 A1H92 11 
A1H92 C19 C7  C 0 1 N N N N N N 21.719 3.956  16.095 3.150  -3.197 2.849  C19 A1H92 12 
A1H92 C5  C8  C 0 1 Y N N N N N 23.465 3.785  12.387 -0.341 -2.464 0.078  C5  A1H92 13 
A1H92 F9  F1  F 0 1 N N N N N N 22.212 3.335  12.636 -0.434 -3.780 0.369  F9  A1H92 14 
A1H92 C4  C9  C 0 1 Y N N N N N 24.074 3.551  11.212 -1.408 -1.810 -0.513 C4  A1H92 15 
A1H92 S8  S2  S 0 1 N N N N N N 23.506 2.307  10.060 -2.885 -2.695 -0.886 S8  A1H92 16 
A1H92 O13 O5  O 0 1 N N N N N N 23.009 3.083  8.959  -2.516 -4.063 -0.999 O13 A1H92 17 
A1H92 N14 N1  N 0 1 N N N N N N 22.370 1.438  10.658 -3.870 -2.585 0.441  N14 A1H92 18 
A1H92 O12 O6  O 0 1 N N N N N N 24.705 1.435  9.885  -3.532 -1.976 -1.927 O12 A1H92 19 
A1H92 C3  C10 C 0 1 Y N N N N N 25.317 4.141  11.028 -1.315 -0.463 -0.812 C3  A1H92 20 
A1H92 F7  F2  F 0 1 N N N N N N 26.008 3.821  9.909  -2.358 0.174  -1.388 F7  A1H92 21 
A1H92 C2  C11 C 0 1 Y N N N N N 25.960 5.005  11.960 -0.152 0.237  -0.513 C2  A1H92 22 
A1H92 N11 N2  N 0 1 N N N N N N 27.239 5.506  11.770 -0.058 1.601  -0.815 N11 A1H92 23 
A1H92 C26 C12 C 0 1 N N N N N N 27.703 5.912  10.444 -1.095 2.368  -0.111 C26 A1H92 24 
A1H92 C43 C13 C 0 1 N N N N N N 29.266 6.134  10.556 -1.385 3.658  -0.880 C43 A1H92 25 
A1H92 C40 C14 C 0 1 N N N N N N 29.889 6.795  9.288  -2.888 3.766  -1.146 C40 A1H92 26 
A1H92 C37 C15 C 0 1 N N N N N N 30.126 8.248  9.765  -3.604 4.182  0.140  C37 A1H92 27 
A1H92 C34 C16 C 0 1 N N N N N N 29.259 9.380  9.205  -3.694 2.982  1.084  C34 A1H92 28 
A1H92 C31 C17 C 0 1 N N N N N N 27.750 9.436  9.452  -2.826 3.236  2.318  C31 A1H92 29 
A1H92 C28 C18 C 0 1 N N N N N N 27.090 8.493  10.484 -1.481 3.822  1.883  C28 A1H92 30 
A1H92 C27 C19 C 0 1 N N N N N N 26.881 7.102  9.914  -0.607 2.712  1.298  C27 A1H92 31 
A1H92 H1  H1  H 0 1 N N N N N N 25.007 8.193  15.505 3.609  -0.761 -1.235 H1  A1H92 32 
A1H92 H2  H2  H 0 1 N N N N N N 23.687 7.168  14.846 2.888  0.726  -1.896 H2  A1H92 33 
A1H92 H3  H3  H 0 1 N N N N N N 24.229 7.854  12.537 4.549  2.085  -0.654 H3  A1H92 34 
A1H92 H4  H4  H 0 1 N N N N N N 25.688 8.739  13.098 5.271  0.598  0.007  H4  A1H92 35 
A1H92 H5  H5  H 0 1 N N N N N N 24.140 10.246 14.473 5.795  -0.169 -2.292 H5  A1H92 36 
A1H92 H6  H6  H 0 1 N N N N N N 22.749 9.451  13.661 5.073  1.318  -2.953 H6  A1H92 37 
A1H92 H7  H7  H 0 1 N N N N N N 23.646 11.232 12.369 7.436  1.523  -2.674 H7  A1H92 38 
A1H92 H8  H8  H 0 1 N N N N N N 23.019 2.843  14.858 1.948  -1.411 2.759  H8  A1H92 39 
A1H92 H9  H9  H 0 1 N N N N N N 23.822 3.781  16.162 1.015  -2.927 2.762  H9  A1H92 40 
A1H92 H10 H10 H 0 1 N N N N N N 21.563 3.120  16.792 3.178  -3.212 3.939  H10 A1H92 41 
A1H92 H11 H11 H 0 1 N N N N N N 21.715 4.904  16.653 3.112  -4.219 2.473  H11 A1H92 42 
A1H92 H12 H12 H 0 1 N N N N N N 20.911 3.966  15.349 4.045  -2.703 2.470  H12 A1H92 43 
A1H92 H13 H13 H 0 1 N N N N N N 22.727 0.902  11.423 -4.834 -2.599 0.332  H13 A1H92 44 
A1H92 H14 H14 H 0 1 N N N N N N 21.632 2.031  10.982 -3.484 -2.506 1.327  H14 A1H92 45 
A1H92 H15 H15 H 0 1 N N N N N N 27.871 4.799  12.087 -0.107 1.755  -1.811 H15 A1H92 46 
A1H92 H16 H16 H 0 1 N N N N N N 27.548 5.072  9.751  -2.005 1.772  -0.044 H16 A1H92 47 
A1H92 H17 H17 H 0 1 N N N N N N 29.747 5.157  10.712 -1.058 4.514  -0.290 H17 A1H92 48 
A1H92 H18 H18 H 0 1 N N N N N N 29.465 6.783  11.421 -0.848 3.644  -1.829 H18 A1H92 49 
A1H92 H19 H19 H 0 1 N N N N N N 29.192 6.762  8.437  -3.067 4.513  -1.920 H19 A1H92 50 
A1H92 H20 H20 H 0 1 N N N N N N 30.834 6.308  9.007  -3.269 2.801  -1.478 H20 A1H92 51 
A1H92 H21 H21 H 0 1 N N N N N N 31.170 8.497  9.525  -3.045 4.984  0.624  H21 A1H92 52 
A1H92 H22 H22 H 0 1 N N N N N N 29.990 8.252  10.857 -4.608 4.532  -0.100 H22 A1H92 53 
A1H92 H23 H23 H 0 1 N N N N N N 29.393 9.361  8.113  -4.730 2.839  1.393  H23 A1H92 54 
A1H92 H24 H24 H 0 1 N N N N N N 27.521 10.463 9.771  -3.332 3.939  2.980  H24 A1H92 55 
A1H92 H25 H25 H 0 1 N N N N N N 27.739 8.422  11.370 -1.647 4.591  1.128  H25 A1H92 56 
A1H92 H26 H26 H 0 1 N N N N N N 26.115 8.910  10.776 -0.981 4.263  2.746  H26 A1H92 57 
A1H92 H27 H27 H 0 1 N N N N N N 27.083 7.169  8.835  -0.671 1.827  1.931  H27 A1H92 58 
A1H92 H28 H28 H 0 1 N N N N N N 25.822 6.851  10.074 0.428  3.051  1.251  H28 A1H92 59 
A1H92 H29 H29 H 0 1 N N N N N N 29.673 10.315 9.609  -3.342 2.088  0.570  H29 A1H92 60 
A1H92 H30 H30 H 0 1 N N N N N N 27.264 9.235  8.486  -2.659 2.297  2.845  H30 A1H92 61 
# 
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 
A1H92 O13 S8  DOUB N N 1  
A1H92 C34 C31 SING N N 2  
A1H92 C34 C37 SING N N 3  
A1H92 C40 C37 SING N N 4  
A1H92 C40 C43 SING N N 5  
A1H92 C31 C28 SING N N 6  
A1H92 O12 S8  DOUB N N 7  
A1H92 F7  C3  SING N N 8  
A1H92 C27 C26 SING N N 9  
A1H92 C27 C28 SING N N 10 
A1H92 S8  N14 SING N N 11 
A1H92 S8  C4  SING N N 12 
A1H92 C26 C43 SING N N 13 
A1H92 C26 N11 SING N N 14 
A1H92 C3  C4  DOUB Y N 15 
A1H92 C3  C2  SING Y N 16 
A1H92 C4  C5  SING Y N 17 
A1H92 N11 C2  SING N N 18 
A1H92 C2  C1  DOUB Y N 19 
A1H92 O58 C55 SING N N 20 
A1H92 C5  F9  SING N N 21 
A1H92 C5  C6  DOUB Y N 22 
A1H92 C1  C6  SING Y N 23 
A1H92 C1  S10 SING N N 24 
A1H92 C6  O17 SING N N 25 
A1H92 C52 C55 SING N N 26 
A1H92 C52 C51 SING N N 27 
A1H92 O50 S10 DOUB N N 28 
A1H92 S10 C51 SING N N 29 
A1H92 S10 O49 DOUB N N 30 
A1H92 O17 C18 SING N N 31 
A1H92 C18 C19 SING N N 32 
A1H92 C51 H1  SING N N 33 
A1H92 C51 H2  SING N N 34 
A1H92 C52 H3  SING N N 35 
A1H92 C52 H4  SING N N 36 
A1H92 C55 H5  SING N N 37 
A1H92 C55 H6  SING N N 38 
A1H92 O58 H7  SING N N 39 
A1H92 C18 H8  SING N N 40 
A1H92 C18 H9  SING N N 41 
A1H92 C19 H10 SING N N 42 
A1H92 C19 H11 SING N N 43 
A1H92 C19 H12 SING N N 44 
A1H92 N14 H13 SING N N 45 
A1H92 N14 H14 SING N N 46 
A1H92 N11 H15 SING N N 47 
A1H92 C26 H16 SING N N 48 
A1H92 C43 H17 SING N N 49 
A1H92 C43 H18 SING N N 50 
A1H92 C40 H19 SING N N 51 
A1H92 C40 H20 SING N N 52 
A1H92 C37 H21 SING N N 53 
A1H92 C37 H22 SING N N 54 
A1H92 C34 H23 SING N N 55 
A1H92 C31 H24 SING N N 56 
A1H92 C28 H25 SING N N 57 
A1H92 C28 H26 SING N N 58 
A1H92 C27 H27 SING N N 59 
A1H92 C27 H28 SING N N 60 
A1H92 C34 H29 SING N N 61 
A1H92 C31 H30 SING N N 62 
# 
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 
A1H92 InChI            InChI                1.06  "InChI=1S/C19H30F2N2O6S2/c1-2-29-17-15(21)18(31(22,27)28)14(20)16(19(17)30(25,26)12-8-11-24)23-13-9-6-4-3-5-7-10-13/h13,23-24H,2-12H2,1H3,(H2,22,27,28)" 
A1H92 InChIKey         InChI                1.06  HVTLSUDQRPQLKK-UHFFFAOYSA-N                                                                                                                              
A1H92 SMILES_CANONICAL CACTVS               3.385 "CCOc1c(F)c(c(F)c(NC2CCCCCCC2)c1[S](=O)(=O)CCCO)[S](N)(=O)=O"                                                                                            
A1H92 SMILES           CACTVS               3.385 "CCOc1c(F)c(c(F)c(NC2CCCCCCC2)c1[S](=O)(=O)CCCO)[S](N)(=O)=O"                                                                                            
A1H92 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOc1c(c(c(c(c1S(=O)(=O)CCCO)NC2CCCCCCC2)F)S(=O)(=O)N)F"                                                                                                
A1H92 SMILES           "OpenEye OEToolkits" 2.0.7 "CCOc1c(c(c(c(c1S(=O)(=O)CCCO)NC2CCCCCCC2)F)S(=O)(=O)N)F"                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1H92 
_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        "3-(cyclooctylamino)-5-ethoxy-2,6-bis(fluoranyl)-4-(3-oxidanylpropylsulfonyl)benzenesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H92 "Create component" 2024-04-30 PDBE 
A1H92 "Initial release"  2025-05-14 RCSB 
# 
