data_A1H89
# 
_chem_comp.id                                    A1H89 
_chem_comp.name                                  "3-(cyclooctylamino)-2,6-difluoro-4-((3-hydroxypropyl)sulfonyl)-5- methoxybenzenesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H28 F2 N2 O6 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "3-(cyclooctylamino)-2,6-bis(fluoranyl)-5-methoxy-4-(3-oxidanylpropylsulfonyl)benzenesulfonamide" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-24 
_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                        470.552 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H89 
_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        9F2O 
_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 
A1H89 O21 O1  O 0 1 N N N N N N 25.975 5.717  15.620 -2.157 1.634  -1.769 O21 A1H89 1  
A1H89 C17 C1  C 0 1 N N N N N N 27.114 8.622  10.295 0.586  -4.247 0.047  C17 A1H89 2  
A1H89 C16 C2  C 0 1 N N N N N N 27.864 9.553  9.332  0.465  -3.691 -1.373 C16 A1H89 3  
A1H89 C15 C3  C 0 1 N N N N N N 29.369 9.296  9.217  -0.808 -4.232 -2.026 C15 A1H89 4  
A1H89 C14 C4  C 0 1 N N N N N N 29.780 8.037  8.418  -2.024 -3.494 -1.460 C14 A1H89 5  
A1H89 C12 C5  C 0 1 N N N N N N 29.236 6.472  10.461 -2.063 -2.912 0.970  C12 A1H89 6  
A1H89 C10 C6  C 0 1 Y N N N N N 26.023 5.146  11.902 0.187  -0.042 0.705  C10 A1H89 7  
A1H89 F28 F1  F 0 1 N N N N N N 26.046 3.984  9.853  2.049  -0.922 1.887  F28 A1H89 8  
A1H89 C9  C7  C 0 1 Y N N N N N 25.418 4.244  11.000 1.550  -0.052 0.983  C9  A1H89 9  
A1H89 C8  C8  C 0 1 Y N N N N N 24.193 3.626  11.243 2.394  0.830  0.333  C8  A1H89 10 
A1H89 S25 S1  S 0 1 N N N N N N 23.606 2.447  10.070 4.121  0.817  0.686  S25 A1H89 11 
A1H89 O27 O2  O 0 1 N N N N N N 24.715 1.533  9.906  4.261  0.255  1.983  O27 A1H89 12 
A1H89 N56 N1  N 0 1 N N N N N N 22.421 1.547  10.820 4.827  -0.250 -0.365 N56 A1H89 13 
A1H89 O26 O3  O 0 1 N N N N N N 23.059 3.121  8.929  4.611  2.105  0.339  O26 A1H89 14 
A1H89 C7  C9  C 0 1 Y N N N N N 23.551 3.894  12.440 1.885  1.722  -0.594 C7  A1H89 15 
A1H89 F24 F2  F 0 1 N N N N N N 22.384 3.320  12.737 2.712  2.582  -1.229 F24 A1H89 16 
A1H89 C5  C10 C 0 1 Y N N N N N 24.110 4.757  13.379 0.525  1.735  -0.874 C5  A1H89 17 
A1H89 O23 O4  O 0 1 N N N N N N 23.417 5.039  14.533 0.025  2.612  -1.785 O23 A1H89 18 
A1H89 C6  C11 C 0 1 N N N N N N 23.280 3.973  15.457 -0.030 2.174  -3.144 C6  A1H89 19 
A1H89 C4  C12 C 0 1 Y N N N N N 25.335 5.398  13.119 -0.324 0.852  -0.224 C4  A1H89 20 
A1H89 S20 S2  S 0 1 N N N N N N 25.974 6.484  14.392 -2.050 0.866  -0.578 S20 A1H89 21 
A1H89 C1  C13 C 0 1 N N N N N N 24.816 7.822  14.580 -2.792 1.753  0.820  C1  A1H89 22 
A1H89 C2  C14 C 0 1 N N N N N N 24.757 8.648  13.311 -4.308 1.832  0.627  C2  A1H89 23 
A1H89 C3  C15 C 0 1 N N N N N N 23.905 9.879  13.454 -4.933 2.579  1.806  C3  A1H89 24 
A1H89 O22 O5  O 0 1 N N N N N N 24.145 10.635 12.281 -6.349 2.653  1.627  O22 A1H89 25 
A1H89 O19 O6  O 0 1 N N N N N N 27.228 7.053  13.989 -2.424 -0.505 -0.554 O19 A1H89 26 
A1H89 N29 N2  N 0 1 N N N N N N 27.252 5.728  11.624 -0.667 -0.938 1.359  N29 A1H89 27 
A1H89 C11 C16 C 0 1 N N N N N N 27.749 6.093  10.307 -0.743 -2.215 0.636  C11 A1H89 28 
A1H89 C18 C17 C 0 1 N N N N N N 26.789 7.201  9.831  0.426  -3.109 1.057  C18 A1H89 29 
A1H89 C13 C18 C 0 1 N N N N N N 30.061 6.760  9.209  -2.329 -4.017 -0.055 C13 A1H89 30 
A1H89 H1  H1  H 0 1 N N N N N N 27.726 8.535  11.205 -0.192 -4.992 0.213  H1  A1H89 31 
A1H89 H2  H2  H 0 1 N N N N N N 26.159 9.110  10.541 1.565  -4.710 0.174  H2  A1H89 32 
A1H89 H3  H3  H 0 1 N N N N N N 27.721 10.587 9.678  0.419  -2.602 -1.334 H3  A1H89 33 
A1H89 H4  H4  H 0 1 N N N N N N 27.421 9.436  8.332  1.332  -3.997 -1.958 H4  A1H89 34 
A1H89 H5  H5  H 0 1 N N N N N N 29.773 9.196  10.235 -0.758 -4.077 -3.103 H5  A1H89 35 
A1H89 H6  H6  H 0 1 N N N N N N 29.824 10.170 8.727  -0.900 -5.298 -1.816 H6  A1H89 36 
A1H89 H7  H7  H 0 1 N N N N N N 30.694 8.286  7.858  -1.810 -2.426 -1.412 H7  A1H89 37 
A1H89 H8  H8  H 0 1 N N N N N N 28.966 7.815  7.712  -2.885 -3.664 -2.106 H8  A1H89 38 
A1H89 H9  H9  H 0 1 N N N N N N 29.728 5.640  10.986 -2.002 -3.349 1.967  H9  A1H89 39 
A1H89 H10 H10 H 0 1 N N N N N N 29.275 7.375  11.087 -2.875 -2.186 0.940  H10 A1H89 40 
A1H89 H11 H11 H 0 1 N N N N N N 22.809 1.080  11.614 4.284  -0.724 -1.014 H11 A1H89 41 
A1H89 H12 H12 H 0 1 N N N N N N 21.682 2.151  11.117 5.785  -0.401 -0.331 H12 A1H89 42 
A1H89 H13 H13 H 0 1 N N N N N N 22.712 4.318  16.333 -0.447 2.968  -3.765 H13 A1H89 43 
A1H89 H14 H14 H 0 1 N N N N N N 22.746 3.139  14.978 0.975  1.934  -3.490 H14 A1H89 44 
A1H89 H15 H15 H 0 1 N N N N N N 24.277 3.635  15.776 -0.661 1.288  -3.215 H15 A1H89 45 
A1H89 H16 H16 H 0 1 N N N N N N 25.134 8.463  15.416 -2.571 1.221  1.746  H16 A1H89 46 
A1H89 H17 H17 H 0 1 N N N N N N 23.818 7.411  14.792 -2.379 2.760  0.872  H17 A1H89 47 
A1H89 H18 H18 H 0 1 N N N N N N 24.341 8.025  12.505 -4.529 2.363  -0.298 H18 A1H89 48 
A1H89 H19 H19 H 0 1 N N N N N N 25.779 8.957  13.045 -4.720 0.824  0.576  H19 A1H89 49 
A1H89 H20 H20 H 0 1 N N N N N N 24.199 10.450 14.347 -4.712 2.048  2.732  H20 A1H89 50 
A1H89 H21 H21 H 0 1 N N N N N N 22.842 9.606  13.526 -4.520 3.587  1.858  H21 A1H89 51 
A1H89 H22 H22 H 0 1 N N N N N N 23.632 11.434 12.308 -6.812 3.115  2.338  H22 A1H89 52 
A1H89 H23 H23 H 0 1 N N N N N N 27.931 5.094  11.994 -1.585 -0.538 1.482  H23 A1H89 53 
A1H89 H24 H24 H 0 1 N N N N N N 27.670 5.235  9.623  -0.690 -2.030 -0.436 H24 A1H89 54 
A1H89 H25 H25 H 0 1 N N N N N N 25.782 6.951  10.195 0.228  -3.525 2.045  H25 A1H89 55 
A1H89 H26 H26 H 0 1 N N N N N N 26.792 7.198  8.731  1.342  -2.519 1.088  H26 A1H89 56 
A1H89 H27 H27 H 0 1 N N N N N N 29.911 5.915  8.522  -3.375 -4.320 0.001  H27 A1H89 57 
A1H89 H28 H28 H 0 1 N N N N N N 31.116 6.797  9.519  -1.691 -4.874 0.161  H28 A1H89 58 
# 
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 
A1H89 C14 C13 SING N N 1  
A1H89 C14 C15 SING N N 2  
A1H89 O26 S25 DOUB N N 3  
A1H89 C13 C12 SING N N 4  
A1H89 C15 C16 SING N N 5  
A1H89 C16 C17 SING N N 6  
A1H89 C18 C17 SING N N 7  
A1H89 C18 C11 SING N N 8  
A1H89 F28 C9  SING N N 9  
A1H89 O27 S25 DOUB N N 10 
A1H89 S25 N56 SING N N 11 
A1H89 S25 C8  SING N N 12 
A1H89 C11 C12 SING N N 13 
A1H89 C11 N29 SING N N 14 
A1H89 C9  C8  DOUB Y N 15 
A1H89 C9  C10 SING Y N 16 
A1H89 C8  C7  SING Y N 17 
A1H89 N29 C10 SING N N 18 
A1H89 C10 C4  DOUB Y N 19 
A1H89 O22 C3  SING N N 20 
A1H89 C7  F24 SING N N 21 
A1H89 C7  C5  DOUB Y N 22 
A1H89 C4  C5  SING Y N 23 
A1H89 C4  S20 SING N N 24 
A1H89 C2  C3  SING N N 25 
A1H89 C2  C1  SING N N 26 
A1H89 C5  O23 SING N N 27 
A1H89 O19 S20 DOUB N N 28 
A1H89 S20 C1  SING N N 29 
A1H89 S20 O21 DOUB N N 30 
A1H89 O23 C6  SING N N 31 
A1H89 C17 H1  SING N N 32 
A1H89 C17 H2  SING N N 33 
A1H89 C16 H3  SING N N 34 
A1H89 C16 H4  SING N N 35 
A1H89 C15 H5  SING N N 36 
A1H89 C15 H6  SING N N 37 
A1H89 C14 H7  SING N N 38 
A1H89 C14 H8  SING N N 39 
A1H89 C12 H9  SING N N 40 
A1H89 C12 H10 SING N N 41 
A1H89 N56 H11 SING N N 42 
A1H89 N56 H12 SING N N 43 
A1H89 C6  H13 SING N N 44 
A1H89 C6  H14 SING N N 45 
A1H89 C6  H15 SING N N 46 
A1H89 C1  H16 SING N N 47 
A1H89 C1  H17 SING N N 48 
A1H89 C2  H18 SING N N 49 
A1H89 C2  H19 SING N N 50 
A1H89 C3  H20 SING N N 51 
A1H89 C3  H21 SING N N 52 
A1H89 O22 H22 SING N N 53 
A1H89 N29 H23 SING N N 54 
A1H89 C11 H24 SING N N 55 
A1H89 C18 H25 SING N N 56 
A1H89 C18 H26 SING N N 57 
A1H89 C13 H27 SING N N 58 
A1H89 C13 H28 SING N N 59 
# 
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 
A1H89 InChI            InChI                1.06  "InChI=1S/C18H28F2N2O6S2/c1-28-16-14(20)17(30(21,26)27)13(19)15(18(16)29(24,25)11-7-10-23)22-12-8-5-3-2-4-6-9-12/h12,22-23H,2-11H2,1H3,(H2,21,26,27)" 
A1H89 InChIKey         InChI                1.06  DHFDRZGKBUTUPS-UHFFFAOYSA-N                                                                                                                           
A1H89 SMILES_CANONICAL CACTVS               3.385 "COc1c(F)c(c(F)c(NC2CCCCCCC2)c1[S](=O)(=O)CCCO)[S](N)(=O)=O"                                                                                          
A1H89 SMILES           CACTVS               3.385 "COc1c(F)c(c(F)c(NC2CCCCCCC2)c1[S](=O)(=O)CCCO)[S](N)(=O)=O"                                                                                          
A1H89 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1c(c(c(c(c1S(=O)(=O)CCCO)NC2CCCCCCC2)F)S(=O)(=O)N)F"                                                                                              
A1H89 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1c(c(c(c(c1S(=O)(=O)CCCO)NC2CCCCCCC2)F)S(=O)(=O)N)F"                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1H89 
_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-methoxy-4-(3-oxidanylpropylsulfonyl)benzenesulfonamide" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1H89 
_pdbx_chem_comp_synonyms.name         "3-(cyclooctylamino)-2,6-bis(fluoranyl)-5-methoxy-4-(3-oxidanylpropylsulfonyl)benzenesulfonamide" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H89 "Create component" 2024-04-24 PDBE 
A1H89 "Initial release"  2025-05-14 RCSB 
# 
