data_A1JA0
# 
_chem_comp.id                                    A1JA0 
_chem_comp.name                                  "4-[6-methoxy-5-[[6-methoxy-2-(4-oxidanyl-4-oxidanylidene-butanoyl)-1-benzothiophen-5-yl]sulfanylmethylsulfanyl]-1-benzothiophen-2-yl]-4-oxidanylidene-butanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H24 O8 S4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-14 
_chem_comp.pdbx_modified_date                    2025-09-19 
_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                        604.735 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JA0 
_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        9QVT 
_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 
A1JA0 C1  C1  C 0 1 N N N N N N 44.221 2.745  20.463 -1.583  4.557  -1.488 C1  A1JA0 1  
A1JA0 C3  C2  C 0 1 Y N N N N N 42.316 3.080  19.062 -2.031  2.586  -0.237 C3  A1JA0 2  
A1JA0 C4  C3  C 0 1 Y N N N N N 42.357 4.452  19.232 -3.325  2.652  -0.706 C4  A1JA0 3  
A1JA0 C7  C4  C 0 1 Y N N N N N 40.159 6.992  17.361 -6.127  0.084  0.231  C7  A1JA0 4  
A1JA0 C8  C5  C 0 1 N N N N N N 39.601 8.274  16.943 -7.324  -0.657 0.385  C8  A1JA0 5  
A1JA0 C11 C6  C 0 1 N N N N N N 39.321 8.920  14.549 -9.718  -1.182 0.010  C11 A1JA0 6  
A1JA0 C12 C7  C 0 1 N N N N N N 39.750 7.933  13.485 -10.973 -0.741 -0.698 C12 A1JA0 7  
A1JA0 C15 C8  C 0 1 Y N N N N N 39.833 5.744  16.944 -4.958  -0.222 0.817  C15 A1JA0 8  
A1JA0 C16 C9  C 0 1 Y N N N N N 40.591 4.703  17.577 -3.895  0.645  0.532  C16 A1JA0 9  
A1JA0 C17 C10 C 0 1 Y N N N N N 40.564 3.318  17.418 -2.556  0.586  0.995  C17 A1JA0 10 
A1JA0 C18 C11 C 0 1 Y N N N N N 41.419 2.502  18.153 -1.648  1.544  0.619  C18 A1JA0 11 
A1JA0 C20 C12 C 0 1 N N N N N N 43.110 0.394  17.317 -0.003  -0.022 2.254  C20 A1JA0 12 
A1JA0 C22 C13 C 0 1 Y N N N N N 43.598 2.559  15.591 1.652   -1.570 0.612  C22 A1JA0 13 
A1JA0 C24 C14 C 0 1 Y N N N N N 44.497 4.719  16.208 3.897   -0.663 0.538  C24 A1JA0 14 
A1JA0 C25 C15 C 0 1 Y N N N N N 45.298 5.727  16.846 4.953   0.212  0.824  C25 A1JA0 15 
A1JA0 O2  O1  O 0 1 N N N N N N 43.129 2.206  19.725 -1.125  3.527  -0.609 O2  A1JA0 16 
A1JA0 C5  C16 C 0 1 Y N N N N N 41.498 5.249  18.490 -4.265  1.688  -0.328 C5  A1JA0 17 
A1JA0 S6  S1  S 0 1 Y N N N N N 41.421 6.981  18.563 -5.967  1.530  -0.750 S6  A1JA0 18 
A1JA0 O9  O2  O 0 1 N N N N N N 39.892 9.308  17.524 -7.338  -1.648 1.087  O9  A1JA0 19 
A1JA0 C10 C17 C 0 1 N N N N N N 38.673 8.284  15.760 -8.579  -0.216 -0.322 C10 A1JA0 20 
A1JA0 O13 O3  O 0 1 N N N N N N 40.175 6.823  13.844 -12.108 -1.444 -0.553 O13 A1JA0 21 
A1JA0 O14 O4  O 0 1 N N N N N N 39.670 8.307  12.296 -10.959 0.245  -1.396 O14 A1JA0 22 
A1JA0 S19 S2  S 0 1 N N N N N N 41.444 0.747  17.918 0.009   1.465  1.215  S19 A1JA0 23 
A1JA0 S21 S3  S 0 1 N N N N N N 43.598 0.792  15.628 -0.008  -1.497 1.198  S21 A1JA0 24 
A1JA0 C23 C18 C 0 1 Y N N N N N 44.534 3.326  16.280 2.558   -0.616 1.004  C23 A1JA0 25 
A1JA0 C26 C19 C 0 1 Y N N N N N 44.922 7.002  16.562 6.123   -0.082 0.236  C26 A1JA0 26 
A1JA0 C27 C20 C 0 1 N N N N N N 45.456 8.282  17.024 7.314   0.668  0.390  C27 A1JA0 27 
A1JA0 O28 O5  O 0 1 N N N N N N 44.995 9.337  16.614 7.322   1.656  1.096  O28 A1JA0 28 
A1JA0 C29 C21 C 0 1 N N N N N N 46.574 8.267  18.033 8.571   0.241  -0.322 C29 A1JA0 29 
A1JA0 C30 C22 C 0 1 N N N N N N 46.135 8.766  19.399 9.703   1.215  0.012  C30 A1JA0 30 
A1JA0 C31 C23 C 0 1 N N N N N N 45.272 7.804  20.190 10.960  0.788  -0.700 C31 A1JA0 31 
A1JA0 O32 O6  O 0 1 N N N N N N 45.006 6.690  19.706 10.953  -0.195 -1.402 O32 A1JA0 32 
A1JA0 O33 O7  O 0 1 N N N N N N 44.865 8.199  21.305 12.089  1.499  -0.553 O33 A1JA0 33 
A1JA0 S34 S4  S 0 1 Y N N N N N 43.553 7.051  15.482 5.973   -1.526 -0.750 S34 A1JA0 34 
A1JA0 C35 C24 C 0 1 Y N N N N N 43.502 5.318  15.429 4.273   -1.699 -0.326 C35 A1JA0 35 
A1JA0 C36 C25 C 0 1 Y N N N N N 42.565 4.566  14.737 3.339   -2.667 -0.710 C36 A1JA0 36 
A1JA0 C37 C26 C 0 1 Y N N N N N 42.614 3.188  14.820 2.043   -2.605 -0.249 C37 A1JA0 37 
A1JA0 O38 O8  O 0 1 N N N N N N 41.719 2.352  14.215 1.142   -3.549 -0.628 O38 A1JA0 38 
A1JA0 C39 C27 C 0 1 N N N N N N 40.489 2.910  13.767 1.608   -4.576 -1.506 C39 A1JA0 39 
A1JA0 H1  H1  H 0 1 N N N N N N 44.782 1.927  20.939 -2.396  5.105  -1.013 H1  A1JA0 40 
A1JA0 H2  H2  H 0 1 N N N N N N 44.886 3.298  19.783 -0.762  5.241  -1.706 H2  A1JA0 41 
A1JA0 H3  H3  H 0 1 N N N N N N 43.839 3.427  21.237 -1.939  4.110  -2.417 H3  A1JA0 42 
A1JA0 H4  H4  H 0 1 N N N N N N 43.048 4.897  19.933 -3.615  3.454  -1.369 H4  A1JA0 43 
A1JA0 H5  H5  H 0 1 N N N N N N 40.210 9.474  14.884 -9.889  -1.185 1.086  H5  A1JA0 44 
A1JA0 H6  H6  H 0 1 N N N N N N 38.601 9.620  14.100 -9.449  -2.186 -0.319 H6  A1JA0 45 
A1JA0 H7  H7  H 0 1 N N N N N N 39.072 5.551  16.203 -4.845  -1.079 1.464  H7  A1JA0 46 
A1JA0 H8  H8  H 0 1 N N N N N N 39.873 2.874  16.717 -2.252  -0.210 1.658  H8  A1JA0 47 
A1JA0 H9  H9  H 0 1 N N N N N N 43.262 -0.689 17.438 0.885   -0.031 2.886  H9  A1JA0 48 
A1JA0 H10 H10 H 0 1 N N N N N N 43.801 0.938  17.978 -0.895  -0.021 2.881  H10 A1JA0 49 
A1JA0 H11 H11 H 0 1 N N N N N N 46.128 5.492  17.496 4.833   1.066  1.474  H11 A1JA0 50 
A1JA0 H12 H12 H 0 1 N N N N N N 37.768 8.853  16.021 -8.847  0.788  0.006  H12 A1JA0 51 
A1JA0 H13 H13 H 0 1 N N N N N N 38.397 7.248  15.514 -8.408  -0.213 -1.399 H13 A1JA0 52 
A1JA0 H14 H14 H 0 1 N N N N N N 40.424 6.316  13.080 -12.887 -1.122 -1.026 H14 A1JA0 53 
A1JA0 H15 H15 H 0 1 N N N N N N 45.294 2.840  16.874 2.249   0.176  1.671  H15 A1JA0 54 
A1JA0 H16 H16 H 0 1 N N N N N N 46.942 7.235  18.136 8.849   -0.762 0.001  H16 A1JA0 55 
A1JA0 H17 H17 H 0 1 N N N N N N 47.387 8.911  17.667 8.398   0.241  -1.398 H17 A1JA0 56 
A1JA0 H18 H18 H 0 1 N N N N N N 47.038 8.978  19.990 9.426   2.219  -0.310 H18 A1JA0 57 
A1JA0 H19 H19 H 0 1 N N N N N N 45.564 9.695  19.255 9.877   1.215  1.089  H19 A1JA0 58 
A1JA0 H20 H20 H 0 1 N N N N N N 44.333 7.522  21.707 12.870  1.186  -1.030 H20 A1JA0 59 
A1JA0 H21 H21 H 0 1 N N N N N N 41.807 5.051  14.141 3.635   -3.466 -1.373 H21 A1JA0 60 
A1JA0 H22 H22 H 0 1 N N N N N N 39.876 2.123  13.304 1.968   -4.126 -2.431 H22 A1JA0 61 
A1JA0 H23 H23 H 0 1 N N N N N N 39.948 3.340  14.623 2.421   -5.122 -1.027 H23 A1JA0 62 
A1JA0 H24 H24 H 0 1 N N N N N N 40.692 3.699  13.028 0.791   -5.262 -1.730 H24 A1JA0 63 
# 
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 
A1JA0 O14 C12 DOUB N N 1  
A1JA0 C12 O13 SING N N 2  
A1JA0 C12 C11 SING N N 3  
A1JA0 C39 O38 SING N N 4  
A1JA0 O38 C37 SING N N 5  
A1JA0 C11 C10 SING N N 6  
A1JA0 C36 C37 DOUB Y N 7  
A1JA0 C36 C35 SING Y N 8  
A1JA0 C37 C22 SING Y N 9  
A1JA0 C35 S34 SING Y N 10 
A1JA0 C35 C24 DOUB Y N 11 
A1JA0 S34 C26 SING Y N 12 
A1JA0 C22 S21 SING N N 13 
A1JA0 C22 C23 DOUB Y N 14 
A1JA0 S21 C20 SING N N 15 
A1JA0 C10 C8  SING N N 16 
A1JA0 C24 C23 SING Y N 17 
A1JA0 C24 C25 SING Y N 18 
A1JA0 C26 C25 DOUB Y N 19 
A1JA0 C26 C27 SING N N 20 
A1JA0 O28 C27 DOUB N N 21 
A1JA0 C8  C7  SING N N 22 
A1JA0 C8  O9  DOUB N N 23 
A1JA0 C15 C7  DOUB Y N 24 
A1JA0 C15 C16 SING Y N 25 
A1JA0 C27 C29 SING N N 26 
A1JA0 C20 S19 SING N N 27 
A1JA0 C7  S6  SING Y N 28 
A1JA0 C17 C16 DOUB Y N 29 
A1JA0 C17 C18 SING Y N 30 
A1JA0 C16 C5  SING Y N 31 
A1JA0 S19 C18 SING N N 32 
A1JA0 C29 C30 SING N N 33 
A1JA0 C18 C3  DOUB Y N 34 
A1JA0 C5  S6  SING Y N 35 
A1JA0 C5  C4  DOUB Y N 36 
A1JA0 C3  C4  SING Y N 37 
A1JA0 C3  O2  SING N N 38 
A1JA0 C30 C31 SING N N 39 
A1JA0 O32 C31 DOUB N N 40 
A1JA0 O2  C1  SING N N 41 
A1JA0 C31 O33 SING N N 42 
A1JA0 C1  H1  SING N N 43 
A1JA0 C1  H2  SING N N 44 
A1JA0 C1  H3  SING N N 45 
A1JA0 C4  H4  SING N N 46 
A1JA0 C11 H5  SING N N 47 
A1JA0 C11 H6  SING N N 48 
A1JA0 C15 H7  SING N N 49 
A1JA0 C17 H8  SING N N 50 
A1JA0 C20 H9  SING N N 51 
A1JA0 C20 H10 SING N N 52 
A1JA0 C25 H11 SING N N 53 
A1JA0 C10 H12 SING N N 54 
A1JA0 C10 H13 SING N N 55 
A1JA0 O13 H14 SING N N 56 
A1JA0 C23 H15 SING N N 57 
A1JA0 C29 H16 SING N N 58 
A1JA0 C29 H17 SING N N 59 
A1JA0 C30 H18 SING N N 60 
A1JA0 C30 H19 SING N N 61 
A1JA0 O33 H20 SING N N 62 
A1JA0 C36 H21 SING N N 63 
A1JA0 C39 H22 SING N N 64 
A1JA0 C39 H23 SING N N 65 
A1JA0 C39 H24 SING N N 66 
# 
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 
A1JA0 InChI            InChI                1.06  "InChI=1S/C27H24O8S4/c1-34-18-11-20-14(7-22(38-20)16(28)3-5-26(30)31)9-24(18)36-13-37-25-10-15-8-23(17(29)4-6-27(32)33)39-21(15)12-19(25)35-2/h7-12H,3-6,13H2,1-2H3,(H,30,31)(H,32,33)" 
A1JA0 InChIKey         InChI                1.06  NGJBOFBFUVNHEM-UHFFFAOYSA-N                                                                                                                                                             
A1JA0 SMILES_CANONICAL CACTVS               3.385 "COc1cc2sc(cc2cc1SCSc3cc4cc(sc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O"                                                                                                                       
A1JA0 SMILES           CACTVS               3.385 "COc1cc2sc(cc2cc1SCSc3cc4cc(sc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O"                                                                                                                       
A1JA0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc2c(cc1SCSc3cc4cc(sc4cc3OC)C(=O)CCC(=O)O)cc(s2)C(=O)CCC(=O)O"                                                                                                                     
A1JA0 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cc2c(cc1SCSc3cc4cc(sc4cc3OC)C(=O)CCC(=O)O)cc(s2)C(=O)CCC(=O)O"                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1JA0 
_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        "4-[6-methoxy-5-[[6-methoxy-2-(4-oxidanyl-4-oxidanylidene-butanoyl)-1-benzothiophen-5-yl]sulfanylmethylsulfanyl]-1-benzothiophen-2-yl]-4-oxidanylidene-butanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JA0 "Create component" 2025-04-14 PDBE 
A1JA0 "Initial release"  2025-09-24 RCSB 
# 
