data_A1IKX
# 
_chem_comp.id                                    A1IKX 
_chem_comp.name                                  "7-[4-[3-(methylsulfonylmethyl)azetidin-1-yl]sulfonylphenyl]quinoline" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H20 N2 O4 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(2S)-2-[[N-[(4S)-4-azanyl-5-oxidanyl-5-oxidanylidene-pentyl]carbamimidoyl]amino]butanedioic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-14 
_chem_comp.pdbx_modified_date                    2025-07-11 
_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                        416.514 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IKX 
_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        9GTY 
_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 
A1IKX C1  C1  C 0 1 N N N N N N 38.870 -11.994 49.557 6.981  3.023  0.380  C1  A1IKX 1  
A1IKX O4  O1  O 0 1 N N N N N N 40.690 -12.578 51.334 4.371  3.398  0.382  O4  A1IKX 2  
A1IKX C7  C2  C 0 1 N N N N N N 39.137 -8.197  51.935 3.784  -0.672 -0.569 C7  A1IKX 3  
A1IKX C9  C3  C 0 1 N N N N N N 39.501 -7.781  49.889 3.503  -0.934 1.502  C9  A1IKX 4  
A1IKX C13 C4  C 0 1 Y N N N N N 37.698 -5.404  51.842 0.264  -1.969 -0.144 C13 A1IKX 5  
A1IKX C14 C5  C 0 1 Y N N N N N 37.230 -5.347  53.153 -0.192 -1.518 -1.369 C14 A1IKX 6  
A1IKX C15 C6  C 0 1 Y N N N N N 35.849 -5.319  53.357 -1.428 -0.911 -1.468 C15 A1IKX 7  
A1IKX C16 C7  C 0 1 Y N N N N N 34.959 -5.340  52.276 -2.217 -0.753 -0.329 C16 A1IKX 8  
A1IKX C19 C8  C 0 1 Y N N N N N 33.513 -5.309  52.490 -3.546 -0.102 -0.429 C19 A1IKX 9  
A1IKX C20 C9  C 0 1 Y N N N N N 32.982 -5.212  53.775 -4.005 0.353  -1.676 C20 A1IKX 10 
A1IKX C21 C10 C 0 1 Y N N N N N 31.601 -5.253  53.964 -5.219 0.952  -1.792 C21 A1IKX 11 
A1IKX C22 C11 C 0 1 Y N N N N N 30.737 -5.377  52.864 -6.030 1.120  -0.656 C22 A1IKX 12 
A1IKX C24 C12 C 0 1 Y N N N N N 28.524 -5.555  51.896 -8.030 1.868  0.395  C24 A1IKX 13 
A1IKX N26 N1  N 0 1 Y N N N N N 30.461 -5.581  50.470 -6.351 0.825  1.688  N26 A1IKX 14 
A1IKX C27 C13 C 0 1 Y N N N N N 31.257 -5.454  51.551 -5.579 0.665  0.608  C27 A1IKX 15 
A1IKX S2  S1  S 0 1 N N N N N N 39.613 -11.623 51.124 5.324  2.453  -0.086 S2  A1IKX 16 
A1IKX O3  O2  O 0 1 N N N N N N 38.543 -11.411 52.083 5.335  2.103  -1.463 O3  A1IKX 17 
A1IKX C5  C14 C 0 1 N N N N N N 40.311 -10.044 50.727 5.161  0.934  0.894  C5  A1IKX 18 
A1IKX C6  C15 C 0 1 N N N N N N 39.169 -9.074  50.670 3.795  0.299  0.626  C6  A1IKX 19 
A1IKX N8  N2  N 0 1 N N N N N N 39.779 -7.065  51.185 2.951  -1.549 0.276  N8  A1IKX 20 
A1IKX S10 S2  S 0 1 N N N N N N 39.446 -5.418  51.520 1.843  -2.742 -0.025 S10 A1IKX 21 
A1IKX O11 O3  O 0 1 N N N N N N 40.088 -5.148  52.794 1.804  -3.557 1.138  O11 A1IKX 22 
A1IKX O12 O4  O 0 1 N N N N N N 39.661 -4.606  50.332 2.139  -3.248 -1.319 O12 A1IKX 23 
A1IKX C17 C16 C 0 1 Y N N N N N 35.459 -5.417  50.975 -1.752 -1.209 0.903  C17 A1IKX 24 
A1IKX C18 C17 C 0 1 Y N N N N N 36.832 -5.435  50.753 -0.512 -1.809 0.990  C18 A1IKX 25 
A1IKX C23 C18 C 0 1 Y N N N N N 29.345 -5.418  53.011 -7.292 1.736  -0.747 C23 A1IKX 26 
A1IKX C25 C19 C 0 1 Y N N N N N 29.122 -5.633  50.654 -7.527 1.399  1.606  C25 A1IKX 27 
A1IKX C28 C20 C 0 1 Y N N N N N 32.641 -5.425  51.401 -4.323 0.044  0.704  C28 A1IKX 28 
A1IKX H1  H1  H 0 1 N N N N N N 38.370 -12.972 49.610 7.015  3.202  1.454  H1  A1IKX 29 
A1IKX H2  H2  H 0 1 N N N N N N 38.131 -11.218 49.309 7.715  2.262  0.114  H2  A1IKX 30 
A1IKX H3  H3  H 0 1 N N N N N N 39.648 -12.021 48.780 7.209  3.948  -0.150 H3  A1IKX 31 
A1IKX H4  H4  H 0 1 N N N N N N 38.123 -7.974  52.298 3.265  -0.284 -1.445 H4  A1IKX 32 
A1IKX H5  H5  H 0 1 N N N N N N 39.746 -8.586  52.764 4.763  -1.089 -0.805 H5  A1IKX 33 
A1IKX H6  H6  H 0 1 N N N N N N 40.376 -7.868  49.228 4.399  -1.429 1.876  H6  A1IKX 34 
A1IKX H7  H7  H 0 1 N N N N N N 38.653 -7.369  49.322 2.759  -0.755 2.277  H7  A1IKX 35 
A1IKX H8  H8  H 0 1 N N N N N N 37.916 -5.325  53.987 0.420  -1.640 -2.250 H8  A1IKX 36 
A1IKX H9  H9  H 0 1 N N N N N N 35.461 -5.281  54.364 -1.783 -0.559 -2.425 H9  A1IKX 37 
A1IKX H10 H10 H 0 1 N N N N N N 33.640 -5.105  54.625 -3.386 0.227  -2.551 H10 A1IKX 38 
A1IKX H11 H11 H 0 1 N N N N N N 31.194 -5.189  54.962 -5.561 1.298  -2.756 H11 A1IKX 39 
A1IKX H12 H12 H 0 1 N N N N N N 27.450 -5.599  51.999 -9.002 2.337  0.359  H12 A1IKX 40 
A1IKX H13 H13 H 0 1 N N N N N N 40.821 -10.088 49.753 5.949  0.235  0.613  H13 A1IKX 41 
A1IKX H14 H14 H 0 1 N N N N N N 41.029 -9.740  51.503 5.249  1.175  1.953  H14 A1IKX 42 
A1IKX H15 H15 H 0 1 N N N N N N 38.198 -9.519  50.407 2.984  1.026  0.609  H15 A1IKX 43 
A1IKX H16 H16 H 0 1 N N N N N N 34.778 -5.463  50.138 -2.359 -1.089 1.788  H16 A1IKX 44 
A1IKX H17 H17 H 0 1 N N N N N N 37.222 -5.473  49.746 -0.151 -2.163 1.945  H17 A1IKX 45 
A1IKX H18 H18 H 0 1 N N N N N N 28.906 -5.343  53.995 -7.667 2.095  -1.694 H18 A1IKX 46 
A1IKX H19 H19 H 0 1 N N N N N N 28.489 -5.741  49.786 -8.122 1.510  2.501  H19 A1IKX 47 
A1IKX H20 H20 H 0 1 N N N N N N 33.057 -5.495  50.407 -3.965 -0.313 1.659  H20 A1IKX 48 
# 
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 
A1IKX C1  S2  SING N N 1  
A1IKX C9  C6  SING N N 2  
A1IKX C9  N8  SING N N 3  
A1IKX O12 S10 DOUB N N 4  
A1IKX N26 C25 DOUB Y N 5  
A1IKX N26 C27 SING Y N 6  
A1IKX C25 C24 SING Y N 7  
A1IKX C6  C5  SING N N 8  
A1IKX C6  C7  SING N N 9  
A1IKX C5  S2  SING N N 10 
A1IKX C18 C17 DOUB Y N 11 
A1IKX C18 C13 SING Y N 12 
A1IKX C17 C16 SING Y N 13 
A1IKX S2  O4  DOUB N N 14 
A1IKX S2  O3  DOUB N N 15 
A1IKX N8  S10 SING N N 16 
A1IKX N8  C7  SING N N 17 
A1IKX C28 C27 SING Y N 18 
A1IKX C28 C19 DOUB Y N 19 
A1IKX S10 C13 SING N N 20 
A1IKX S10 O11 DOUB N N 21 
A1IKX C27 C22 DOUB Y N 22 
A1IKX C13 C14 DOUB Y N 23 
A1IKX C24 C23 DOUB Y N 24 
A1IKX C16 C19 SING N N 25 
A1IKX C16 C15 DOUB Y N 26 
A1IKX C19 C20 SING Y N 27 
A1IKX C22 C23 SING Y N 28 
A1IKX C22 C21 SING Y N 29 
A1IKX C14 C15 SING Y N 30 
A1IKX C20 C21 DOUB Y N 31 
A1IKX C1  H1  SING N N 32 
A1IKX C1  H2  SING N N 33 
A1IKX C1  H3  SING N N 34 
A1IKX C7  H4  SING N N 35 
A1IKX C7  H5  SING N N 36 
A1IKX C9  H6  SING N N 37 
A1IKX C9  H7  SING N N 38 
A1IKX C14 H8  SING N N 39 
A1IKX C15 H9  SING N N 40 
A1IKX C20 H10 SING N N 41 
A1IKX C21 H11 SING N N 42 
A1IKX C24 H12 SING N N 43 
A1IKX C5  H13 SING N N 44 
A1IKX C5  H14 SING N N 45 
A1IKX C6  H15 SING N N 46 
A1IKX C17 H16 SING N N 47 
A1IKX C18 H17 SING N N 48 
A1IKX C23 H18 SING N N 49 
A1IKX C25 H19 SING N N 50 
A1IKX C28 H20 SING N N 51 
# 
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 
A1IKX InChI            InChI                1.06  "InChI=1S/C20H20N2O4S2/c1-27(23,24)14-15-12-22(13-15)28(25,26)19-8-6-16(7-9-19)18-5-4-17-3-2-10-21-20(17)11-18/h2-11,15H,12-14H2,1H3" 
A1IKX InChIKey         InChI                1.06  LGXSWDBVWIDQTL-UHFFFAOYSA-N                                                                                                           
A1IKX SMILES_CANONICAL CACTVS               3.385 "C[S](=O)(=O)CC1CN(C1)[S](=O)(=O)c2ccc(cc2)c3ccc4cccnc4c3"                                                                            
A1IKX SMILES           CACTVS               3.385 "C[S](=O)(=O)CC1CN(C1)[S](=O)(=O)c2ccc(cc2)c3ccc4cccnc4c3"                                                                            
A1IKX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)CC1CN(C1)S(=O)(=O)c2ccc(cc2)c3ccc4cccnc4c3"                                                                                
A1IKX SMILES           "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)CC1CN(C1)S(=O)(=O)c2ccc(cc2)c3ccc4cccnc4c3"                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1IKX 
_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        "7-[4-[3-(methylsulfonylmethyl)azetidin-1-yl]sulfonylphenyl]quinoline" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IKX "Create component" 2024-08-30 PDBE 
A1IKX "Initial release"  2025-07-16 RCSB 
# 
