data_A1H91
# 
_chem_comp.id                                    A1H91 
_chem_comp.name                                  "3-(cyclooctylamino)-2,6-bis(fluoranyl)-5-(4-oxidanylbutylamino)-4-[(~{E})-3-oxidanylprop-1-enyl]sulfonyl-benzenesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H35 F2 N3 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                        527.646 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H91 
_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        9F3G 
_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 
A1H91 C10 C1  C 0 1 Y N N N N N 24.702 6.175  13.078 0.049  0.390  0.606  C10 A1H91 1  
A1H91 C13 C2  C 0 1 N N N N N N 24.116 10.356 14.333 -0.190 4.385  1.844  C13 A1H91 2  
A1H91 C12 C3  C 0 1 N N N N N N 24.179 9.031  13.562 -0.114 2.861  1.967  C12 A1H91 3  
A1H91 C14 C4  C 0 1 N N N N N N 23.574 11.587 13.618 -0.258 5.006  3.241  C14 A1H91 4  
A1H91 O34 O1  O 0 1 N N N N N N 23.072 3.190  9.032  -0.985 -4.440 1.958  O34 A1H91 5  
A1H91 S31 S1  S 0 1 N N N N N N 23.638 2.641  10.238 0.261  -4.077 1.378  S31 A1H91 6  
A1H91 O32 O2  O 0 1 N N N N N N 24.697 1.654  10.195 1.511  -4.313 2.011  O32 A1H91 7  
A1H91 N33 N1  N 0 1 N N N N N N 22.366 1.819  10.934 0.330  -4.834 -0.093 N33 A1H91 8  
A1H91 C30 C5  C 0 1 Y N N N N N 24.024 3.965  11.337 0.179  -2.344 1.069  C30 A1H91 9  
A1H91 C2  C6  C 0 1 Y N N N N N 23.359 4.157  12.509 -1.050 -1.726 0.923  C2  A1H91 10 
A1H91 F1  F1  F 0 1 N N N N N N 22.378 3.341  12.869 -2.186 -2.451 1.017  F1  A1H91 11 
A1H91 C28 C7  C 0 1 Y N N N N N 25.043 4.864  11.024 1.343  -1.604 0.974  C28 A1H91 12 
A1H91 F29 F2  F 0 1 N N N N N N 25.677 4.635  9.872  2.542  -2.210 1.117  F29 A1H91 13 
A1H91 C18 C8  C 0 1 Y N N N N N 25.417 5.995  11.826 1.281  -0.233 0.747  C18 A1H91 14 
A1H91 S11 S2  S 0 1 N N N N N N 25.000 7.578  14.253 -0.033 2.125  0.311  S11 A1H91 15 
A1H91 O16 O3  O 0 1 N N N N N N 24.380 7.372  15.539 1.206  2.434  -0.312 O16 A1H91 16 
A1H91 O17 O4  O 0 1 N N N N N N 26.429 7.833  14.213 -1.264 2.306  -0.376 O17 A1H91 17 
A1H91 O15 O5  O 0 1 N N N N N N 23.178 12.568 14.568 -0.329 6.429  3.126  O15 A1H91 18 
A1H91 C3  C9  C 0 1 Y N N N N N 23.674 5.242  13.377 -1.118 -0.357 0.691  C3  A1H91 19 
A1H91 N4  N2  N 0 1 N N N N N N 22.929 5.358  14.567 -2.361 0.268  0.543  N4  A1H91 20 
A1H91 C5  C10 C 0 1 N N N N N N 23.369 4.372  15.564 -3.102 -0.296 -0.593 C5  A1H91 21 
A1H91 C6  C11 C 0 1 N N N N N N 22.258 3.358  15.697 -4.453 0.411  -0.722 C6  A1H91 22 
A1H91 C7  C12 C 0 1 N N N N N N 21.082 3.993  16.402 -5.225 -0.177 -1.905 C7  A1H91 23 
A1H91 C8  C13 C 0 1 N N N N N N 20.219 2.885  16.947 -6.576 0.530  -2.034 C8  A1H91 24 
A1H91 O9  O6  O 0 1 N N N N N N 20.932 1.698  17.223 -7.297 -0.019 -3.139 O9  A1H91 25 
A1H91 N19 N3  N 0 1 N N N N N N 26.494 6.815  11.364 2.459  0.517  0.661  N19 A1H91 26 
A1H91 C20 C14 C 0 1 N N N N N N 26.841 6.984  9.883  2.967  0.544  -0.717 C20 A1H91 27 
A1H91 C27 C15 C 0 1 N N N N N N 26.698 8.472  9.562  3.881  1.757  -0.900 C27 A1H91 28 
A1H91 C26 C16 C 0 1 N N N N N N 27.712 9.526  9.977  4.090  2.018  -2.393 C26 A1H91 29 
A1H91 C25 C17 C 0 1 N N N N N N 29.084 9.775  9.360  2.751  1.897  -3.124 C25 A1H91 30 
A1H91 C24 C18 C 0 1 N N N N N N 30.322 9.039  9.797  2.783  0.679  -4.050 C24 A1H91 31 
A1H91 C23 C19 C 0 1 N N N N N N 30.270 7.556  10.095 2.627  -0.596 -3.219 C23 A1H91 32 
A1H91 C22 C20 C 0 1 N N N N N N 29.540 6.528  9.239  3.944  -0.903 -2.504 C22 A1H91 33 
A1H91 C21 C21 C 0 1 N N N N N N 28.065 6.143  9.421  3.757  -0.737 -0.994 C21 A1H91 34 
A1H91 H1  H1  H 0 1 N N N N N N 23.482 10.188 15.216 0.696  4.752  1.326  H1  A1H91 35 
A1H91 H2  H2  H 0 1 N N N N N N 24.684 9.249  12.609 0.777  2.586  2.531  H2  A1H91 36 
A1H91 H3  H3  H 0 1 N N N N N N 24.357 12.005 12.968 -1.144 4.639  3.759  H3  A1H91 37 
A1H91 H4  H4  H 0 1 N N N N N N 22.705 11.300 13.007 0.633  4.731  3.805  H4  A1H91 38 
A1H91 H5  H5  H 0 1 N N N N N N 22.668 1.398  11.789 -0.361 -5.466 -0.346 H5  A1H91 39 
A1H91 H6  H6  H 0 1 N N N N N N 21.620 2.458  11.122 1.062  -4.646 -0.701 H6  A1H91 40 
A1H91 H7  H7  H 0 1 N N N N N N 22.842 13.332 14.114 -0.375 6.890  3.975  H7  A1H91 41 
A1H91 H8  H8  H 0 1 N N N N N N 23.051 6.277  14.941 -2.901 0.206  1.393  H8  A1H91 42 
A1H91 H9  H9  H 0 1 N N N N N N 24.293 3.879  15.227 -2.529 -0.153 -1.508 H9  A1H91 43 
A1H91 H10 H10 H 0 1 N N N N N N 23.549 4.865  16.531 -3.264 -1.361 -0.428 H10 A1H91 44 
A1H91 H11 H11 H 0 1 N N N N N N 21.948 3.020  14.697 -5.027 0.268  0.193  H11 A1H91 45 
A1H91 H12 H12 H 0 1 N N N N N N 22.615 2.497  16.281 -4.292 1.476  -0.887 H12 A1H91 46 
A1H91 H13 H13 H 0 1 N N N N N N 21.438 4.629  17.225 -4.651 -0.034 -2.821 H13 A1H91 47 
A1H91 H14 H14 H 0 1 N N N N N N 20.504 4.602  15.691 -5.387 -1.242 -1.741 H14 A1H91 48 
A1H91 H15 H15 H 0 1 N N N N N N 19.751 3.235  17.879 -7.150 0.387  -1.119 H15 A1H91 49 
A1H91 H16 H16 H 0 1 N N N N N N 19.437 2.657  16.208 -6.414 1.595  -2.199 H16 A1H91 50 
A1H91 H17 H17 H 0 1 N N N N N N 20.335 1.041  17.562 -8.165 0.383  -3.281 H17 A1H91 51 
A1H91 H18 H18 H 0 1 N N N N N N 27.319 6.457  11.801 3.159  0.166  1.298  H18 A1H91 52 
A1H91 H19 H19 H 0 1 N N N N N N 25.993 6.518  9.359  2.130  0.612  -1.411 H19 A1H91 53 
A1H91 H20 H20 H 0 1 N N N N N N 26.630 8.537  8.466  3.421  2.632  -0.439 H20 A1H91 54 
A1H91 H21 H21 H 0 1 N N N N N N 25.742 8.784  10.008 4.844  1.562  -0.427 H21 A1H91 55 
A1H91 H22 H22 H 0 1 N N N N N N 27.912 9.323  11.040 4.491  3.021  -2.534 H22 A1H91 56 
A1H91 H23 H23 H 0 1 N N N N N N 27.180 10.484 9.880  4.790  1.286  -2.795 H23 A1H91 57 
A1H91 H24 H24 H 0 1 N N N N N N 29.296 10.843 9.513  1.949  1.779  -2.396 H24 A1H91 58 
A1H91 H25 H25 H 0 1 N N N N N N 28.974 9.573  8.284  2.577  2.797  -3.714 H25 A1H91 59 
A1H91 H26 H26 H 0 1 N N N N N N 31.067 9.174  8.999  1.966  0.747  -4.768 H26 A1H91 60 
A1H91 H27 H27 H 0 1 N N N N N N 30.674 9.533  10.715 3.734  0.652  -4.582 H27 A1H91 61 
A1H91 H28 H28 H 0 1 N N N N N N 29.829 7.472  11.099 1.837  -0.454 -2.481 H28 A1H91 62 
A1H91 H29 H29 H 0 1 N N N N N N 31.318 7.224  10.126 2.367  -1.427 -3.874 H29 A1H91 63 
A1H91 H30 H30 H 0 1 N N N N N N 30.107 5.592  9.351  4.245  -1.928 -2.721 H30 A1H91 64 
A1H91 H31 H31 H 0 1 N N N N N N 29.627 6.888  8.203  4.715  -0.216 -2.852 H31 A1H91 65 
A1H91 H32 H32 H 0 1 N N N N N N 27.767 5.766  8.432  4.733  -0.673 -0.512 H32 A1H91 66 
A1H91 H33 H33 H 0 1 N N N N N N 28.097 5.309  10.137 3.211  -1.593 -0.599 H33 A1H91 67 
A1H91 H34 H34 H 0 1 N N N N N N 25.140 10.593 14.656 -1.081 4.660  1.280  H34 A1H91 68 
A1H91 H35 H35 H 0 1 N N N N N N 23.138 8.736  13.366 -1.000 2.494  2.485  H35 A1H91 69 
# 
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 
A1H91 O34 S31 DOUB N N 1  
A1H91 C22 C21 SING N N 2  
A1H91 C22 C23 SING N N 3  
A1H91 C25 C24 SING N N 4  
A1H91 C25 C26 SING N N 5  
A1H91 C21 C20 SING N N 6  
A1H91 C27 C20 SING N N 7  
A1H91 C27 C26 SING N N 8  
A1H91 C24 C23 SING N N 9  
A1H91 F29 C28 SING N N 10 
A1H91 C20 N19 SING N N 11 
A1H91 O32 S31 DOUB N N 12 
A1H91 S31 N33 SING N N 13 
A1H91 S31 C30 SING N N 14 
A1H91 C28 C30 DOUB Y N 15 
A1H91 C28 C18 SING Y N 16 
A1H91 C30 C2  SING Y N 17 
A1H91 N19 C18 SING N N 18 
A1H91 C18 C10 DOUB Y N 19 
A1H91 C2  F1  SING N N 20 
A1H91 C2  C3  DOUB Y N 21 
A1H91 C10 C3  SING Y N 22 
A1H91 C10 S11 SING N N 23 
A1H91 C3  N4  SING N N 24 
A1H91 C12 S11 SING N N 25 
A1H91 C12 C13 SING N N 26 
A1H91 C14 C13 SING N N 27 
A1H91 C14 O15 SING N N 28 
A1H91 O17 S11 DOUB N N 29 
A1H91 S11 O16 DOUB N N 30 
A1H91 N4  C5  SING N N 31 
A1H91 C5  C6  SING N N 32 
A1H91 C6  C7  SING N N 33 
A1H91 C7  C8  SING N N 34 
A1H91 C8  O9  SING N N 35 
A1H91 C13 H1  SING N N 36 
A1H91 C12 H2  SING N N 37 
A1H91 C14 H3  SING N N 38 
A1H91 C14 H4  SING N N 39 
A1H91 N33 H5  SING N N 40 
A1H91 N33 H6  SING N N 41 
A1H91 O15 H7  SING N N 42 
A1H91 N4  H8  SING N N 43 
A1H91 C5  H9  SING N N 44 
A1H91 C5  H10 SING N N 45 
A1H91 C6  H11 SING N N 46 
A1H91 C6  H12 SING N N 47 
A1H91 C7  H13 SING N N 48 
A1H91 C7  H14 SING N N 49 
A1H91 C8  H15 SING N N 50 
A1H91 C8  H16 SING N N 51 
A1H91 O9  H17 SING N N 52 
A1H91 N19 H18 SING N N 53 
A1H91 C20 H19 SING N N 54 
A1H91 C27 H20 SING N N 55 
A1H91 C27 H21 SING N N 56 
A1H91 C26 H22 SING N N 57 
A1H91 C26 H23 SING N N 58 
A1H91 C25 H24 SING N N 59 
A1H91 C25 H25 SING N N 60 
A1H91 C24 H26 SING N N 61 
A1H91 C24 H27 SING N N 62 
A1H91 C23 H28 SING N N 63 
A1H91 C23 H29 SING N N 64 
A1H91 C22 H30 SING N N 65 
A1H91 C22 H31 SING N N 66 
A1H91 C21 H32 SING N N 67 
A1H91 C21 H33 SING N N 68 
A1H91 C13 H34 SING N N 69 
A1H91 C12 H35 SING N N 70 
# 
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 
A1H91 InChI            InChI                1.06  "InChI=1S/C21H35F2N3O6S2/c22-16-18(25-11-6-7-12-27)21(33(29,30)14-8-13-28)19(17(23)20(16)34(24,31)32)26-15-9-4-2-1-3-5-10-15/h15,25-28H,1-14H2,(H2,24,31,32)" 
A1H91 InChIKey         InChI                1.06  DACKPNNKPOPNSA-UHFFFAOYSA-N                                                                                                                                   
A1H91 SMILES_CANONICAL CACTVS               3.385 "N[S](=O)(=O)c1c(F)c(NCCCCO)c(c(NC2CCCCCCC2)c1F)[S](=O)(=O)CCCO"                                                                                              
A1H91 SMILES           CACTVS               3.385 "N[S](=O)(=O)c1c(F)c(NCCCCO)c(c(NC2CCCCCCC2)c1F)[S](=O)(=O)CCCO"                                                                                              
A1H91 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1CCCC(CCC1)Nc2c(c(c(c(c2S(=O)(=O)CCCO)NCCCCO)F)S(=O)(=O)N)F"                                                                                                
A1H91 SMILES           "OpenEye OEToolkits" 2.0.7 "C1CCCC(CCC1)Nc2c(c(c(c(c2S(=O)(=O)CCCO)NCCCCO)F)S(=O)(=O)N)F"                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1H91 
_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)-2,6-bis(fluoranyl)-5-(4-oxidanylbutylamino)-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 
A1H91 "Create component"   2024-04-30 PDBE 
A1H91 "Other modification" 2024-05-30 PDBE 
A1H91 "Initial release"    2025-05-14 RCSB 
# 
