data_A1IK9
# 
_chem_comp.id                                    A1IK9 
_chem_comp.name                                  "5-[(7-chloranyl-3-ethyl-4-oxidanyl-1,3-benzothiazol-2-yl)sulfamoyl]-~{N}-(2-hydroxyethyl)-2-oxidanyl-~{N}-piperidin-4-yl-benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H28 Cl N4 O6 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2024-08-14 
_chem_comp.pdbx_modified_date                    2025-04-11 
_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                        556.075 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IK9 
_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        9GGV 
_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 
A1IK9 CBF  C1  C  0 1 N N N N N N -6.366  36.211 13.367 -5.980 0.569  -1.633 CBF  A1IK9 1  
A1IK9 CBG  C2  C  0 1 N N N N N N -5.853  37.640 13.347 -7.420 0.210  -2.006 CBG  A1IK9 2  
A1IK9 NBH  N1  N  0 1 N N N N N N -4.673  37.796 14.185 -8.129 -0.275 -0.814 NBH  A1IK9 3  
A1IK9 CBI  C3  C  0 1 N N N N N N -4.842  37.295 15.563 -7.502 -1.492 -0.283 CBI  A1IK9 4  
A1IK9 CBJ  C4  C  0 1 N N N N N N -5.412  35.882 15.554 -6.064 -1.185 0.140  CBJ  A1IK9 5  
A1IK9 CBE  C5  C  0 1 N N N N N N -6.706  35.800 14.787 -5.280 -0.671 -1.070 CBE  A1IK9 6  
A1IK9 NAC  N2  N  0 1 N N N N N N -7.233  34.423 14.925 -3.918 -0.319 -0.658 NAC  A1IK9 7  
A1IK9 CAD  C6  C  0 1 N N N N N N -6.568  33.402 14.091 -2.771 -0.991 -1.272 CAD  A1IK9 8  
A1IK9 CAE  C7  C  0 1 N N N N N N -7.485  32.727 13.100 -2.253 -0.150 -2.441 CAE  A1IK9 9  
A1IK9 OAF  O1  O  0 1 N N N N N N -7.806  33.638 12.077 -1.745 1.091  -1.946 OAF  A1IK9 10 
A1IK9 CAB  C8  C  0 1 N N N N N N -8.169  34.157 15.802 -3.722 0.622  0.287  CAB  A1IK9 11 
A1IK9 OAA  O2  O  0 1 N N N N N N -8.644  35.013 16.520 -4.666 1.253  0.722  OAA  A1IK9 12 
A1IK9 CAY  C9  C  0 1 Y N N N N N -8.606  32.836 16.002 -2.362 0.886  0.794  CAY  A1IK9 13 
A1IK9 CAZ  C10 C  0 1 Y N N N N N -9.890  32.433 15.698 -1.591 -0.157 1.314  CAZ  A1IK9 14 
A1IK9 CAX  C11 C  0 1 Y N N N N N -7.753  31.918 16.574 -1.834 2.183  0.751  CAX  A1IK9 15 
A1IK9 OAW  O3  O  0 1 N N N N N N -6.537  32.328 16.906 -2.571 3.203  0.243  OAW  A1IK9 16 
A1IK9 CBC  C12 C  0 1 Y N N N N N -8.142  30.622 16.835 -0.554 2.420  1.230  CBC  A1IK9 17 
A1IK9 CBB  C13 C  0 1 Y N N N N N -9.430  30.241 16.508 0.195  1.382  1.747  CBB  A1IK9 18 
A1IK9 CBA  C14 C  0 1 Y N N N N N -10.312 31.135 15.933 -0.322 0.097  1.786  CBA  A1IK9 19 
A1IK9 SAH  S1  S  0 1 N N N N N N -11.924 30.646 15.483 0.649  -1.219 2.442  SAH  A1IK9 20 
A1IK9 OAG  O4  O  0 1 N N N N N N -12.279 29.546 16.220 1.599  -0.621 3.313  OAG  A1IK9 21 
A1IK9 OBD  O5  O  0 1 N N N N N N -12.822 31.777 15.904 -0.266 -2.222 2.861  OBD  A1IK9 22 
A1IK9 NAI  N3  N  0 1 N N N N N N -11.972 30.473 13.921 1.510  -1.867 1.185  NAI  A1IK9 23 
A1IK9 CAJ  C15 C  0 1 Y N N N N N -11.487 29.393 13.313 2.468  -1.110 0.541  CAJ  A1IK9 24 
A1IK9 SAK  S2  S  0 1 Y N N N N N -11.366 27.881 13.993 2.876  0.551  0.950  SAK  A1IK9 25 
A1IK9 CAL  C16 C  0 1 Y N N N N N -10.729 27.214 12.539 4.085  0.584  -0.333 CAL  A1IK9 26 
A1IK9 CAM  C17 C  0 1 Y N N N N N -10.344 25.937 12.275 4.952  1.593  -0.750 CAM  A1IK9 27 
A1IK9 CLAR CL1 CL 0 0 N N N N N N -10.544 24.796 13.451 4.937  3.133  0.052  CLAR A1IK9 28 
A1IK9 CAN  C18 C  0 1 Y N N N N N -9.838  25.657 11.019 5.822  1.373  -1.795 CAN  A1IK9 29 
A1IK9 CAO  C19 C  0 1 Y N N N N N -9.703  26.610 10.064 5.837  0.144  -2.438 CAO  A1IK9 30 
A1IK9 CAP  C20 C  0 1 Y N N N N N -10.154 27.873 10.394 4.988  -0.863 -2.041 CAP  A1IK9 31 
A1IK9 OAQ  O6  O  0 1 N N N N N N -10.033 28.775 9.469  5.015  -2.062 -2.681 OAQ  A1IK9 32 
A1IK9 CAS  C21 C  0 1 Y N N N N N -10.641 28.188 11.611 4.087  -0.658 -0.969 CAS  A1IK9 33 
A1IK9 NAV  N4  N  1 1 Y N N N N N -11.088 29.418 12.068 3.194  -1.520 -0.441 NAV  A1IK9 34 
A1IK9 CAU  C22 C  0 1 N N N N N N -11.156 30.636 11.330 3.050  -2.879 -0.970 CAU  A1IK9 35 
A1IK9 CAT  C23 C  0 1 N N N N N N -9.930  31.399 11.475 4.000  -3.819 -0.226 CAT  A1IK9 36 
A1IK9 H1   H1  H  0 1 N N N N N N -7.268  36.139 12.741 -5.450 0.914  -2.521 H1   A1IK9 37 
A1IK9 H2   H2  H  0 1 N N N N N N -5.590  35.540 12.970 -5.983 1.358  -0.881 H2   A1IK9 38 
A1IK9 H3   H3  H  0 1 N N N N N N -5.595  37.913 12.313 -7.926 1.095  -2.394 H3   A1IK9 39 
A1IK9 H4   H4  H  0 1 N N N N N N -6.644  38.309 13.716 -7.415 -0.569 -2.768 H4   A1IK9 40 
A1IK9 H5   H5  H  0 1 N N N N N N -3.918  37.297 13.760 -8.181 0.443  -0.107 H5   A1IK9 41 
A1IK9 H7   H7  H  0 1 N N N N N N -3.864  37.287 16.067 -8.068 -1.845 0.579  H7   A1IK9 42 
A1IK9 H8   H8  H  0 1 N N N N N N -5.530  37.959 16.107 -7.497 -2.264 -1.054 H8   A1IK9 43 
A1IK9 H9   H9  H  0 1 N N N N N N -5.594  35.566 16.592 -6.070 -0.424 0.920  H9   A1IK9 44 
A1IK9 H10  H10 H  0 1 N N N N N N -4.680  35.207 15.088 -5.595 -2.092 0.521  H10  A1IK9 45 
A1IK9 H11  H11 H  0 1 N N N N N N -7.426  36.517 15.209 -5.240 -1.446 -1.835 H11  A1IK9 46 
A1IK9 H12  H12 H  0 1 N N N N N N -6.149  32.632 14.755 -1.980 -1.109 -0.531 H12  A1IK9 47 
A1IK9 H13  H13 H  0 1 N N N N N N -5.753  33.888 13.534 -3.076 -1.972 -1.637 H13  A1IK9 48 
A1IK9 H14  H14 H  0 1 N N N N N N -8.405  32.405 13.609 -1.457 -0.691 -2.953 H14  A1IK9 49 
A1IK9 H15  H15 H  0 1 N N N N N N -6.980  31.851 12.668 -3.068 0.043  -3.138 H15  A1IK9 50 
A1IK9 H16  H16 H  0 1 N N N N N N -8.383  33.219 11.449 -1.399 1.676  -2.634 H16  A1IK9 51 
A1IK9 H17  H17 H  0 1 N N N N N N -10.580 33.144 15.268 -1.990 -1.160 1.347  H17  A1IK9 52 
A1IK9 H18  H18 H  0 1 N N N N N N -6.052  31.606 17.288 -3.115 3.659  0.899  H18  A1IK9 53 
A1IK9 H19  H19 H  0 1 N N N N N N -7.456  29.920 17.285 -0.142 3.418  1.198  H19  A1IK9 54 
A1IK9 H20  H20 H  0 1 N N N N N N -9.751  29.229 16.705 1.191  1.571  2.119  H20  A1IK9 55 
A1IK9 H21  H21 H  0 1 N N N N N N -12.380 31.198 13.366 1.342  -2.780 0.901  H21  A1IK9 56 
A1IK9 H22  H22 H  0 1 N N N N N N -9.540  24.644 10.791 6.492  2.158  -2.115 H22  A1IK9 57 
A1IK9 H23  H23 H  0 1 N N N N N N -9.267  26.394 9.100  6.520  -0.023 -3.258 H23  A1IK9 58 
A1IK9 H24  H24 H  0 1 N N N N N N -10.369 29.604 9.789  5.633  -2.699 -2.297 H24  A1IK9 59 
A1IK9 H25  H25 H  0 1 N N N N N N -12.000 31.236 11.702 2.023  -3.216 -0.832 H25  A1IK9 60 
A1IK9 H26  H26 H  0 1 N N N N N N -11.312 30.404 10.266 3.294  -2.882 -2.033 H26  A1IK9 61 
A1IK9 H27  H27 H  0 1 N N N N N N -10.008 32.332 10.897 3.893  -4.830 -0.620 H27  A1IK9 62 
A1IK9 H28  H28 H  0 1 N N N N N N -9.770  31.637 12.537 5.027  -3.482 -0.364 H28  A1IK9 63 
A1IK9 H29  H29 H  0 1 N N N N N N -9.083  30.806 11.101 3.756  -3.816 0.836  H29  A1IK9 64 
# 
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 
A1IK9 OAQ CAP  SING N N 1  
A1IK9 CAO CAP  DOUB Y N 2  
A1IK9 CAO CAN  SING Y N 3  
A1IK9 CAP CAS  SING Y N 4  
A1IK9 CAN CAM  DOUB Y N 5  
A1IK9 CAU CAT  SING N N 6  
A1IK9 CAU NAV  SING N N 7  
A1IK9 CAS NAV  SING Y N 8  
A1IK9 CAS CAL  DOUB Y N 9  
A1IK9 NAV CAJ  DOUB Y N 10 
A1IK9 OAF CAE  SING N N 11 
A1IK9 CAM CAL  SING Y N 12 
A1IK9 CAM CLAR SING N N 13 
A1IK9 CAL SAK  SING Y N 14 
A1IK9 CAE CAD  SING N N 15 
A1IK9 CAJ NAI  SING N N 16 
A1IK9 CAJ SAK  SING Y N 17 
A1IK9 CBG CBF  SING N N 18 
A1IK9 CBG NBH  SING N N 19 
A1IK9 CBF CBE  SING N N 20 
A1IK9 NAI SAH  SING N N 21 
A1IK9 CAD NAC  SING N N 22 
A1IK9 NBH CBI  SING N N 23 
A1IK9 CBE NAC  SING N N 24 
A1IK9 CBE CBJ  SING N N 25 
A1IK9 NAC CAB  SING N N 26 
A1IK9 SAH OBD  DOUB N N 27 
A1IK9 SAH CBA  SING N N 28 
A1IK9 SAH OAG  DOUB N N 29 
A1IK9 CBJ CBI  SING N N 30 
A1IK9 CAZ CBA  DOUB Y N 31 
A1IK9 CAZ CAY  SING Y N 32 
A1IK9 CAB CAY  SING N N 33 
A1IK9 CAB OAA  DOUB N N 34 
A1IK9 CBA CBB  SING Y N 35 
A1IK9 CAY CAX  DOUB Y N 36 
A1IK9 CBB CBC  DOUB Y N 37 
A1IK9 CAX CBC  SING Y N 38 
A1IK9 CAX OAW  SING N N 39 
A1IK9 CBF H1   SING N N 40 
A1IK9 CBF H2   SING N N 41 
A1IK9 CBG H3   SING N N 42 
A1IK9 CBG H4   SING N N 43 
A1IK9 NBH H5   SING N N 44 
A1IK9 CBI H7   SING N N 45 
A1IK9 CBI H8   SING N N 46 
A1IK9 CBJ H9   SING N N 47 
A1IK9 CBJ H10  SING N N 48 
A1IK9 CBE H11  SING N N 49 
A1IK9 CAD H12  SING N N 50 
A1IK9 CAD H13  SING N N 51 
A1IK9 CAE H14  SING N N 52 
A1IK9 CAE H15  SING N N 53 
A1IK9 OAF H16  SING N N 54 
A1IK9 CAZ H17  SING N N 55 
A1IK9 OAW H18  SING N N 56 
A1IK9 CBC H19  SING N N 57 
A1IK9 CBB H20  SING N N 58 
A1IK9 NAI H21  SING N N 59 
A1IK9 CAN H22  SING N N 60 
A1IK9 CAO H23  SING N N 61 
A1IK9 OAQ H24  SING N N 62 
A1IK9 CAU H25  SING N N 63 
A1IK9 CAU H26  SING N N 64 
A1IK9 CAT H27  SING N N 65 
A1IK9 CAT H28  SING N N 66 
A1IK9 CAT H29  SING N N 67 
# 
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 
A1IK9 InChI            InChI                1.06  "InChI=1S/C23H27ClN4O6S2/c1-2-27-20-19(31)6-4-17(24)21(20)35-23(27)26-36(33,34)15-3-5-18(30)16(13-15)22(32)28(11-12-29)14-7-9-25-10-8-14/h3-6,13-14,25,29H,2,7-12H2,1H3,(H2,30,31,32)/p+1" 
A1IK9 InChIKey         InChI                1.06  CZHPULYIARUPAD-UHFFFAOYSA-O                                                                                                                                                                
A1IK9 SMILES_CANONICAL CACTVS               3.385 "CC[n+]1c(N[S](=O)(=O)c2ccc(O)c(c2)C(=O)N(CCO)C3CCNCC3)sc4c(Cl)ccc(O)c14"                                                                                                                  
A1IK9 SMILES           CACTVS               3.385 "CC[n+]1c(N[S](=O)(=O)c2ccc(O)c(c2)C(=O)N(CCO)C3CCNCC3)sc4c(Cl)ccc(O)c14"                                                                                                                  
A1IK9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[n+]1c2c(ccc(c2sc1NS(=O)(=O)c3ccc(c(c3)C(=O)N(CCO)C4CCNCC4)O)Cl)O"                                                                                                                      
A1IK9 SMILES           "OpenEye OEToolkits" 2.0.7 "CC[n+]1c2c(ccc(c2sc1NS(=O)(=O)c3ccc(c(c3)C(=O)N(CCO)C4CCNCC4)O)Cl)O"                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1IK9 
_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        "5-[(7-chloranyl-3-ethyl-4-oxidanyl-1,3-benzothiazol-3-ium-2-yl)sulfamoyl]-~{N}-(2-hydroxyethyl)-2-oxidanyl-~{N}-piperidin-4-yl-benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IK9 "Create component" 2024-08-15 EBI  
A1IK9 "Initial release"  2025-04-16 RCSB 
# 
