data_A1H9A
# 
_chem_comp.id                                    A1H9A 
_chem_comp.name                                  "3-(cyclooctylamino)-2,6-difluoro-4-((3-hydroxypropyl)sulfonyl)-5-(piperidin-1-yl)benzenesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H35 F2 N3 O5 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "3-(cyclooctylamino)-2,6-bis(fluoranyl)-4-(3-oxidanylpropylsulfonyl)-5-piperidin-1-yl-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                        523.657 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H9A 
_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        9F2N 
_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 
A1H9A C1  C1  C 0 1 Y N N N N N 2.860  4.873  -28.739 0.517  -0.492 0.550  C1  A1H9A 1  
A1H9A C2  C2  C 0 1 Y N N N N N 2.324  3.988  -27.790 1.413  0.508  0.910  C2  A1H9A 2  
A1H9A C3  C3  C 0 1 Y N N N N N 3.101  3.405  -26.801 1.073  1.838  0.736  C3  A1H9A 3  
A1H9A C4  C4  C 0 1 Y N N N N N 4.458  3.710  -26.772 -0.159 2.175  0.204  C4  A1H9A 4  
A1H9A C5  C5  C 0 1 Y N N N N N 5.038  4.581  -27.692 -1.057 1.178  -0.159 C5  A1H9A 5  
A1H9A C6  C6  C 0 1 Y N N N N N 4.251  5.159  -28.718 -0.718 -0.156 0.015  C6  A1H9A 6  
A1H9A C14 C7  C 0 1 N N N N N N 7.166  5.478  -26.604 -3.117 2.250  0.283  C14 A1H9A 7  
A1H9A C15 C8  C 0 1 N N N N N N 8.546  5.876  -27.143 -4.519 2.479  -0.286 C15 A1H9A 8  
A1H9A C16 C9  C 0 1 N N N N N N 9.278  4.670  -27.759 -4.412 3.280  -1.587 C16 A1H9A 9  
A1H9A C17 C10 C 0 1 N N N N N N 8.489  4.120  -28.947 -3.520 2.520  -2.572 C17 A1H9A 10 
A1H9A C18 C11 C 0 1 N N N N N N 7.130  3.677  -28.383 -2.147 2.290  -1.937 C18 A1H9A 11 
A1H9A O21 O1  O 0 1 N N N N N N 4.006  6.935  -30.639 -2.856 -0.742 -1.187 O21 A1H9A 12 
A1H9A S19 S1  S 0 1 N N N N N N 5.033  6.322  -29.862 -1.855 -1.422 -0.443 S19 A1H9A 13 
A1H9A O20 O2  O 0 1 N N N N N N 6.121  5.762  -30.593 -1.044 -2.420 -1.048 O20 A1H9A 14 
A1H9A C22 C12 C 0 1 N N N N N N 5.629  7.725  -28.927 -2.528 -2.018 1.133  C22 A1H9A 15 
A1H9A C23 C13 C 0 1 N N N N N N 4.537  8.632  -28.330 -3.541 -3.133 0.866  C23 A1H9A 16 
A1H9A C24 C14 C 0 1 N N N N N N 4.117  8.213  -26.915 -4.109 -3.636 2.195  C24 A1H9A 17 
A1H9A O25 O3  O 0 1 N N N N N N 5.253  8.295  -26.058 -5.054 -4.678 1.945  O25 A1H9A 18 
A1H9A N13 N1  N 0 1 N N N N N N 6.401  4.669  -27.558 -2.303 1.520  -0.697 N13 A1H9A 19 
A1H9A F11 F1  F 0 1 N N N N N N 5.264  3.153  -25.849 -0.488 3.474  0.036  F11 A1H9A 20 
A1H9A S7  S2  S 0 1 N N N N N N 2.426  2.272  -25.583 2.210  3.103  1.194  S7  A1H9A 21 
A1H9A O9  O4  O 0 1 N N N N N N 1.866  1.266  -26.428 3.074  2.533  2.168  O9  A1H9A 22 
A1H9A N10 N2  N 0 1 N N N N N N 3.460  1.414  -24.680 3.147  3.424  -0.133 N10 A1H9A 23 
A1H9A O8  O5  O 0 1 N N N N N N 1.565  3.013  -24.723 1.436  4.272  1.431  O8  A1H9A 24 
A1H9A F12 F2  F 0 1 N N N N N N 1.027  3.684  -27.794 2.616  0.182  1.431  F12 A1H9A 25 
A1H9A N26 N3  N 0 1 N N N N N N 2.009  5.377  -29.707 0.863  -1.838 0.721  N26 A1H9A 26 
A1H9A C27 C15 C 0 1 N N N N N N 0.714  5.999  -29.480 2.029  -2.190 -0.101 C27 A1H9A 27 
A1H9A C34 C16 C 0 1 N N N N N N -0.014 6.132  -30.858 1.566  -2.557 -1.512 C34 A1H9A 28 
A1H9A C33 C17 C 0 1 N N N N N N 0.785  6.694  -32.056 2.764  -2.535 -2.463 C33 A1H9A 29 
A1H9A C32 C18 C 0 1 N N N N N N 1.068  8.214  -32.069 3.612  -1.291 -2.189 C32 A1H9A 30 
A1H9A C31 C19 C 0 1 N N N N N N 0.007  9.105  -31.387 4.967  -1.713 -1.618 C31 A1H9A 31 
A1H9A C30 C20 C 0 1 N N N N N N 0.295  9.531  -29.929 4.798  -2.118 -0.152 C30 A1H9A 32 
A1H9A C29 C21 C 0 1 N N N N N N -0.068 8.429  -28.913 4.154  -3.504 -0.077 C29 A1H9A 33 
A1H9A C28 C22 C 0 1 N N N N N N 0.990  7.327  -28.753 2.752  -3.384 0.525  C28 A1H9A 34 
A1H9A H1  H1  H 0 1 N N N N N N 6.597  6.393  -26.382 -2.651 3.212  0.498  H1  A1H9A 35 
A1H9A H2  H2  H 0 1 N N N N N N 7.303  4.898  -25.680 -3.188 1.668  1.202  H2  A1H9A 36 
A1H9A H3  H3  H 0 1 N N N N N N 9.151  6.278  -26.317 -4.991 1.518  -0.488 H3  A1H9A 37 
A1H9A H4  H4  H 0 1 N N N N N N 8.419  6.650  -27.914 -5.119 3.035  0.436  H4  A1H9A 38 
A1H9A H5  H5  H 0 1 N N N N N N 9.384  3.883  -26.998 -5.405 3.408  -2.018 H5  A1H9A 39 
A1H9A H6  H6  H 0 1 N N N N N N 10.275 4.986  -28.101 -3.977 4.257  -1.378 H6  A1H9A 40 
A1H9A H7  H7  H 0 1 N N N N N N 9.016  3.263  -29.392 -3.977 1.559  -2.810 H7  A1H9A 41 
A1H9A H8  H8  H 0 1 N N N N N N 8.351  4.901  -29.709 -3.406 3.105  -3.485 H8  A1H9A 42 
A1H9A H9  H9  H 0 1 N N N N N N 6.485  3.412  -29.234 -1.514 1.737  -2.631 H9  A1H9A 43 
A1H9A H10 H10 H 0 1 N N N N N N 7.301  2.786  -27.761 -1.686 3.251  -1.712 H10 A1H9A 44 
A1H9A H11 H11 H 0 1 N N N N N N 6.244  7.344  -28.099 -1.718 -2.403 1.752  H11 A1H9A 45 
A1H9A H12 H12 H 0 1 N N N N N N 6.252  8.338  -29.595 -3.022 -1.196 1.651  H12 A1H9A 46 
A1H9A H13 H13 H 0 1 N N N N N N 4.920  9.663  -28.291 -4.351 -2.748 0.247  H13 A1H9A 47 
A1H9A H14 H14 H 0 1 N N N N N N 3.653  8.593  -28.984 -3.047 -3.956 0.347  H14 A1H9A 48 
A1H9A H15 H15 H 0 1 N N N N N N 3.328  8.886  -26.549 -3.298 -4.021 2.813  H15 A1H9A 49 
A1H9A H16 H16 H 0 1 N N N N N N 3.740  7.180  -26.932 -4.602 -2.814 2.713  H16 A1H9A 50 
A1H9A H17 H17 H 0 1 N N N N N N 5.005  8.038  -25.178 -5.455 -5.044 2.745  H17 A1H9A 51 
A1H9A H18 H18 H 0 1 N N N N N N 2.948  0.830  -24.050 3.001  2.937  -0.959 H18 A1H9A 52 
A1H9A H19 H19 H 0 1 N N N N N N 4.029  0.845  -25.274 3.842  4.099  -0.084 H19 A1H9A 53 
A1H9A H20 H20 H 0 1 N N N N N N 1.824  4.607  -30.317 0.081  -2.441 0.516  H20 A1H9A 54 
A1H9A H21 H21 H 0 1 N N N N N N 0.103  5.360  -28.826 2.708  -1.339 -0.151 H21 A1H9A 55 
A1H9A H22 H22 H 0 1 N N N N N N -0.881 6.792  -30.706 1.128  -3.555 -1.503 H22 A1H9A 56 
A1H9A H23 H23 H 0 1 N N N N N N -0.362 5.128  -31.141 0.822  -1.836 -1.849 H23 A1H9A 57 
A1H9A H24 H24 H 0 1 N N N N N N 0.222  6.455  -32.970 3.369  -3.428 -2.306 H24 A1H9A 58 
A1H9A H25 H25 H 0 1 N N N N N N 1.756  6.177  -32.078 2.410  -2.513 -3.494 H25 A1H9A 59 
A1H9A H26 H26 H 0 1 N N N N N N 2.028  8.382  -31.558 3.764  -0.743 -3.119 H26 A1H9A 60 
A1H9A H27 H27 H 0 1 N N N N N N 1.151  8.532  -33.119 3.098  -0.653 -1.471 H27 A1H9A 61 
A1H9A H28 H28 H 0 1 N N N N N N -0.096 10.020 -31.988 5.354  -2.559 -2.186 H28 A1H9A 62 
A1H9A H29 H29 H 0 1 N N N N N N -0.945 8.554  -31.392 5.666  -0.879 -1.686 H29 A1H9A 63 
A1H9A H30 H30 H 0 1 N N N N N N 1.366  9.761  -29.833 5.773  -2.144 0.333  H30 A1H9A 64 
A1H9A H31 H31 H 0 1 N N N N N N -0.295 10.431 -29.701 4.160  -1.393 0.354  H31 A1H9A 65 
A1H9A H32 H32 H 0 1 N N N N N N -0.219 8.904  -27.932 4.083  -3.927 -1.079 H32 A1H9A 66 
A1H9A H33 H33 H 0 1 N N N N N N -1.006 7.958  -29.240 4.764  -4.154 0.550  H33 A1H9A 67 
A1H9A H34 H34 H 0 1 N N N N N N 1.084  7.107  -27.679 2.831  -3.237 1.603  H34 A1H9A 68 
A1H9A H35 H35 H 0 1 N N N N N N 1.944  7.723  -29.131 2.191  -4.296 0.323  H35 A1H9A 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 
A1H9A C32 C33 SING N N 1  
A1H9A C32 C31 SING N N 2  
A1H9A C33 C34 SING N N 3  
A1H9A C31 C30 SING N N 4  
A1H9A C34 C27 SING N N 5  
A1H9A O21 S19 DOUB N N 6  
A1H9A O20 S19 DOUB N N 7  
A1H9A C30 C29 SING N N 8  
A1H9A S19 C22 SING N N 9  
A1H9A S19 C6  SING N N 10 
A1H9A N26 C27 SING N N 11 
A1H9A N26 C1  SING N N 12 
A1H9A C27 C28 SING N N 13 
A1H9A C17 C18 SING N N 14 
A1H9A C17 C16 SING N N 15 
A1H9A C22 C23 SING N N 16 
A1H9A C29 C28 SING N N 17 
A1H9A C1  C6  DOUB Y N 18 
A1H9A C1  C2  SING Y N 19 
A1H9A C6  C5  SING Y N 20 
A1H9A C18 N13 SING N N 21 
A1H9A C23 C24 SING N N 22 
A1H9A F12 C2  SING N N 23 
A1H9A C2  C3  DOUB Y N 24 
A1H9A C16 C15 SING N N 25 
A1H9A C5  N13 SING N N 26 
A1H9A C5  C4  DOUB Y N 27 
A1H9A N13 C14 SING N N 28 
A1H9A C15 C14 SING N N 29 
A1H9A C24 O25 SING N N 30 
A1H9A C3  C4  SING Y N 31 
A1H9A C3  S7  SING N N 32 
A1H9A C4  F11 SING N N 33 
A1H9A O9  S7  DOUB N N 34 
A1H9A S7  O8  DOUB N N 35 
A1H9A S7  N10 SING N N 36 
A1H9A C14 H1  SING N N 37 
A1H9A C14 H2  SING N N 38 
A1H9A C15 H3  SING N N 39 
A1H9A C15 H4  SING N N 40 
A1H9A C16 H5  SING N N 41 
A1H9A C16 H6  SING N N 42 
A1H9A C17 H7  SING N N 43 
A1H9A C17 H8  SING N N 44 
A1H9A C18 H9  SING N N 45 
A1H9A C18 H10 SING N N 46 
A1H9A C22 H11 SING N N 47 
A1H9A C22 H12 SING N N 48 
A1H9A C23 H13 SING N N 49 
A1H9A C23 H14 SING N N 50 
A1H9A C24 H15 SING N N 51 
A1H9A C24 H16 SING N N 52 
A1H9A O25 H17 SING N N 53 
A1H9A N10 H18 SING N N 54 
A1H9A N10 H19 SING N N 55 
A1H9A N26 H20 SING N N 56 
A1H9A C27 H21 SING N N 57 
A1H9A C34 H22 SING N N 58 
A1H9A C34 H23 SING N N 59 
A1H9A C33 H24 SING N N 60 
A1H9A C33 H25 SING N N 61 
A1H9A C32 H26 SING N N 62 
A1H9A C32 H27 SING N N 63 
A1H9A C31 H28 SING N N 64 
A1H9A C31 H29 SING N N 65 
A1H9A C30 H30 SING N N 66 
A1H9A C30 H31 SING N N 67 
A1H9A C29 H32 SING N N 68 
A1H9A C29 H33 SING N N 69 
A1H9A C28 H34 SING N N 70 
A1H9A C28 H35 SING N N 71 
# 
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 
A1H9A InChI            InChI                1.06  "InChI=1S/C22H35F2N3O5S2/c23-17-19(26-16-10-5-2-1-3-6-11-16)22(33(29,30)15-9-14-28)20(27-12-7-4-8-13-27)18(24)21(17)34(25,31)32/h16,26,28H,1-15H2,(H2,25,31,32)" 
A1H9A InChIKey         InChI                1.06  PFINWKJGMUVGPP-UHFFFAOYSA-N                                                                                                                                      
A1H9A SMILES_CANONICAL CACTVS               3.385 "N[S](=O)(=O)c1c(F)c(NC2CCCCCCC2)c(c(N3CCCCC3)c1F)[S](=O)(=O)CCCO"                                                                                               
A1H9A SMILES           CACTVS               3.385 "N[S](=O)(=O)c1c(F)c(NC2CCCCCCC2)c(c(N3CCCCC3)c1F)[S](=O)(=O)CCCO"                                                                                               
A1H9A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1CCCC(CCC1)Nc2c(c(c(c(c2S(=O)(=O)CCCO)N3CCCCC3)F)S(=O)(=O)N)F"                                                                                                 
A1H9A SMILES           "OpenEye OEToolkits" 2.0.7 "C1CCCC(CCC1)Nc2c(c(c(c(c2S(=O)(=O)CCCO)N3CCCCC3)F)S(=O)(=O)N)F"                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1H9A 
_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)-4-(3-oxidanylpropylsulfonyl)-5-piperidin-1-yl-benzenesulfonamide" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1H9A 
_pdbx_chem_comp_synonyms.name         "3-(cyclooctylamino)-2,6-bis(fluoranyl)-4-(3-oxidanylpropylsulfonyl)-5-piperidin-1-yl-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 
A1H9A "Create component" 2024-04-24 PDBE 
A1H9A "Initial release"  2025-05-14 RCSB 
# 
