data_A8A
# 
_chem_comp.id                                    A8A 
_chem_comp.name                                  "4-[6-methoxy-5-[3-[[6-methoxy-2-(4-oxidanyl-4-oxidanylidene-butanoyl)-1-benzoselenophen-5-yl]oxy]propoxy]-1-benzoselenophen-2-yl]-4-oxidanylidene-butanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H28 O10 Se2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-03-16 
_chem_comp.pdbx_modified_date                    2023-03-17 
_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                        694.447 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A8A 
_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        7X9P 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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.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 
A8A C10  C1  C  0 1 Y N N -1.093 -6.516  -1.083 -3.620 -2.993 0.005  C10  A8A 1  
A8A C13  C2  C  0 1 Y N N -0.189 -3.103  -2.513 -5.075 0.520  0.002  C13  A8A 2  
A8A C15  C3  C  0 1 N N N -0.085 -0.480  -2.845 -6.586 2.495  -0.002 C15  A8A 3  
A8A C17  C4  C  0 1 N N N 2.102  0.007   -3.966 -6.065 4.920  0.000  C17  A8A 4  
A8A C24  C5  C  0 1 Y N N -2.186 -4.757  0.196  -6.017 -3.088 -0.001 C24  A8A 5  
A8A C28  C6  C  0 1 Y N N 0.923  -5.683  2.096  3.661  -1.622 0.009  C28  A8A 6  
A8A C01  C7  C  0 1 N N N 3.249  -6.504  -1.935 5.987  -5.804 -0.007 C01  A8A 7  
A8A C03  C8  C  0 1 Y N N 2.220  -6.143  0.119  4.792  -3.749 0.000  C03  A8A 8  
A8A C04  C9  C  0 1 Y N N 1.521  -6.592  1.242  3.620  -2.993 0.003  C04  A8A 9  
A8A C06  C10 C  0 1 N N N 0.187  -8.533  1.492  1.249  -2.801 0.004  C06  A8A 10 
A8A C07  C11 C  0 1 N N N 0.093  -9.336  0.201  0.000  -3.685 0.002  C07  A8A 11 
A8A C08  C12 C  0 1 N N N -1.126 -8.921  -0.621 -1.249 -2.801 0.005  C08  A8A 12 
A8A C11  C13 C  0 1 Y N N -0.529 -5.540  -1.890 -3.661 -1.622 0.004  C11  A8A 13 
A8A C12  C14 C  0 1 Y N N -0.778 -4.196  -1.670 -4.899 -0.924 0.002  C12  A8A 14 
A8A C14  C15 C  0 1 Y N N -0.534 -1.770  -2.164 -6.286 1.120  -0.002 C14  A8A 15 
A8A C16  C16 C  0 1 N N N 0.693  -0.543  -4.155 -5.472 3.510  0.001  C16  A8A 16 
A8A C18  C17 C  0 1 N N N 2.782  -0.649  -2.771 -4.951 5.934  0.004  C18  A8A 17 
A8A C23  C18 C  0 1 Y N N -1.618 -3.805  -0.612 -6.057 -1.726 -0.001 C23  A8A 18 
A8A C25  C19 C  0 1 Y N N -1.941 -6.116  -0.021 -4.792 -3.749 0.002  C25  A8A 19 
A8A C27  C20 C  0 1 N N N -3.054 -6.395  2.012  -5.987 -5.804 0.000  C27  A8A 20 
A8A C29  C21 C  0 1 Y N N 1.017  -4.326  1.824  4.899  -0.924 0.005  C29  A8A 21 
A8A C30  C22 C  0 1 Y N N 1.720  -3.875  0.684  6.057  -1.726 0.002  C30  A8A 22 
A8A C32  C23 C  0 1 Y N N 0.579  -1.909  2.277  6.286  1.120  0.000  C32  A8A 23 
A8A C33  C24 C  0 1 N N N 0.060  -0.659  2.973  6.586  2.496  -0.002 C33  A8A 24 
A8A C34  C25 C  0 1 N N N -0.681 -0.790  4.298  5.472  3.510  0.000  C34  A8A 25 
A8A C35  C26 C  0 1 N N N -2.107 -0.261  4.178  6.065  4.920  -0.003 C35  A8A 26 
A8A C36  C27 C  0 1 N N N -2.808 -0.810  2.937  4.951  5.934  -0.001 C36  A8A 27 
A8A C40  C28 C  0 1 Y N N 0.403  -3.260  2.682  5.075  0.520  0.004  C40  A8A 28 
A8A C41  C29 C  0 1 Y N N 2.314  -4.781  -0.158 6.018  -3.088 0.002  C41  A8A 29 
A8A O02  O1  O  0 1 N N N 2.821  -7.068  -0.732 4.740  -5.106 -0.004 O02  A8A 30 
A8A O05  O2  O  0 1 N N N 1.459  -7.970  1.499  2.416  -3.626 0.001  O05  A8A 31 
A8A O09  O3  O  0 1 N N N -0.751 -7.842  -1.429 -2.416 -3.626 0.002  O09  A8A 32 
A8A O19  O4  O  0 1 N N N 2.638  -1.878  -2.552 -3.800 5.567  0.007  O19  A8A 33 
A8A O20  O5  O  0 1 N N N 3.511  0.047   -2.017 -5.237 7.246  0.003  O20  A8A 34 
A8A O21  O6  O  0 1 N N N -0.334 0.568   -2.361 -7.744 2.865  -0.005 O21  A8A 35 
A8A O26  O7  O  0 1 N N N -2.568 -7.004  0.854  -4.740 -5.106 0.003  O26  A8A 36 
A8A O37  O8  O  0 1 N N N -3.520 -0.050  2.233  3.799  5.567  0.003  O37  A8A 37 
A8A O38  O9  O  0 1 N N N -2.674 -2.020  2.625  5.236  7.246  -0.003 O38  A8A 38 
A8A O39  O10 O  0 1 N N N 0.229  0.405   2.490  7.743  2.865  -0.005 O39  A8A 39 
A8A SE22 SE1 SE 0 0 Y N N -1.666 -1.935  -0.692 -7.534 -0.417 -0.004 SE22 A8A 40 
A8A SE31 SE2 SE 0 0 Y N N 1.589  -2.003  0.712  7.535  -0.417 -0.002 SE31 A8A 41 
A8A H1   H1  H  0 1 N N N 0.465  -3.319  -3.345 -4.193 1.145  0.004  H1   A8A 42 
A8A H2   H2  H  0 1 N N N 2.692  -0.194  -4.872 -6.677 5.056  -0.891 H2   A8A 43 
A8A H3   H3  H  0 1 N N N 2.046  1.093   -3.798 -6.682 5.055  0.888  H3   A8A 44 
A8A H4   H4  H  0 1 N N N -2.829 -4.453  1.009  -6.937 -3.655 -0.002 H4   A8A 45 
A8A H5   H5  H  0 1 N N N 0.387  -6.027  2.968  2.737  -1.064 0.011  H5   A8A 46 
A8A H6   H6  H  0 1 N N N 3.713  -7.281  -2.560 6.555  -5.536 0.883  H6   A8A 47 
A8A H7   H7  H  0 1 N N N 2.387  -6.073  -2.465 5.802  -6.878 -0.011 H7   A8A 48 
A8A H8   H8  H  0 1 N N N 3.985  -5.713  -1.728 6.554  -5.530 -0.897 H8   A8A 49 
A8A H9   H9  H  0 1 N N N -0.580 -7.745  1.509  1.249  -2.169 -0.883 H9   A8A 50 
A8A H10  H10 H  0 1 N N N 0.055  -9.192  2.363  1.250  -2.175 0.897  H10  A8A 51 
A8A H11  H11 H  0 1 N N N 0.012  -10.405 0.448  -0.000 -4.311 -0.891 H11  A8A 52 
A8A H12  H12 H  0 1 N N N 1.002  -9.166  -0.394 0.000  -4.317 0.889  H12  A8A 53 
A8A H13  H13 H  0 1 N N N -1.944 -8.620  0.050  -1.249 -2.175 0.897  H13  A8A 54 
A8A H14  H14 H  0 1 N N N -1.457 -9.761  -1.249 -1.249 -2.169 -0.882 H14  A8A 55 
A8A H15  H15 H  0 1 N N N 0.116  -5.833  -2.705 -2.737 -1.064 0.006  H15  A8A 56 
A8A H16  H16 H  0 1 N N N 0.170  0.055   -4.916 -4.860 3.374  0.893  H16  A8A 57 
A8A H17  H17 H  0 1 N N N 0.755  -1.589  -4.490 -4.855 3.375  -0.887 H17  A8A 58 
A8A H18  H18 H  0 1 N N N -3.533 -7.151  2.651  -5.802 -6.878 0.001  H18  A8A 59 
A8A H19  H19 H  0 1 N N N -2.221 -5.928  2.558  -6.556 -5.533 0.889  H19  A8A 60 
A8A H20  H20 H  0 1 N N N -3.791 -5.625  1.740  -6.553 -5.533 -0.891 H20  A8A 61 
A8A H21  H21 H  0 1 N N N -0.713 -1.850  4.589  4.855  3.373  -0.888 H21  A8A 62 
A8A H22  H22 H  0 1 N N N -0.147 -0.214  5.068  4.859  3.375  0.892  H22  A8A 63 
A8A H23  H23 H  0 1 N N N -2.076 0.837   4.114  6.682  5.056  0.885  H23  A8A 64 
A8A H24  H24 H  0 1 N N N -2.675 -0.561  5.071  6.677  5.055  -0.895 H24  A8A 65 
A8A H25  H25 H  0 1 N N N -0.152 -3.510  3.574  4.193  1.145  0.006  H25  A8A 66 
A8A H26  H26 H  0 1 N N N 2.851  -4.440  -1.031 6.937  -3.655 0.000  H26  A8A 67 
A8A H27  H27 H  0 1 N N N 3.878  -0.503  -1.335 -4.488 7.858  0.006  H27  A8A 68 
A8A H28  H28 H  0 1 N N N -3.172 -2.201  1.836  4.488  7.858  -0.001 H28  A8A 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 
A8A C16  C17  SING N N 1  
A8A C16  C15  SING N N 2  
A8A C17  C18  SING N N 3  
A8A C15  O21  DOUB N N 4  
A8A C15  C14  SING N N 5  
A8A C18  O19  DOUB N N 6  
A8A C18  O20  SING N N 7  
A8A C13  C14  DOUB Y N 8  
A8A C13  C12  SING Y N 9  
A8A C14  SE22 SING Y N 10 
A8A C01  O02  SING N N 11 
A8A C11  C12  DOUB Y N 12 
A8A C11  C10  SING Y N 13 
A8A C12  C23  SING Y N 14 
A8A O09  C10  SING N N 15 
A8A O09  C08  SING N N 16 
A8A C10  C25  DOUB Y N 17 
A8A O02  C03  SING N N 18 
A8A SE22 C23  SING Y N 19 
A8A C08  C07  SING N N 20 
A8A C23  C24  DOUB Y N 21 
A8A C41  C03  DOUB Y N 22 
A8A C41  C30  SING Y N 23 
A8A C25  C24  SING Y N 24 
A8A C25  O26  SING N N 25 
A8A C03  C04  SING Y N 26 
A8A C07  C06  SING N N 27 
A8A C30  SE31 SING Y N 28 
A8A C30  C29  DOUB Y N 29 
A8A SE31 C32  SING Y N 30 
A8A O26  C27  SING N N 31 
A8A C04  O05  SING N N 32 
A8A C04  C28  DOUB Y N 33 
A8A C06  O05  SING N N 34 
A8A C29  C28  SING Y N 35 
A8A C29  C40  SING Y N 36 
A8A O37  C36  DOUB N N 37 
A8A C32  C40  DOUB Y N 38 
A8A C32  C33  SING N N 39 
A8A O39  C33  DOUB N N 40 
A8A O38  C36  SING N N 41 
A8A C36  C35  SING N N 42 
A8A C33  C34  SING N N 43 
A8A C35  C34  SING N N 44 
A8A C13  H1   SING N N 45 
A8A C17  H2   SING N N 46 
A8A C17  H3   SING N N 47 
A8A C24  H4   SING N N 48 
A8A C28  H5   SING N N 49 
A8A C01  H6   SING N N 50 
A8A C01  H7   SING N N 51 
A8A C01  H8   SING N N 52 
A8A C06  H9   SING N N 53 
A8A C06  H10  SING N N 54 
A8A C07  H11  SING N N 55 
A8A C07  H12  SING N N 56 
A8A C08  H13  SING N N 57 
A8A C08  H14  SING N N 58 
A8A C11  H15  SING N N 59 
A8A C16  H16  SING N N 60 
A8A C16  H17  SING N N 61 
A8A C27  H18  SING N N 62 
A8A C27  H19  SING N N 63 
A8A C27  H20  SING N N 64 
A8A C34  H21  SING N N 65 
A8A C34  H22  SING N N 66 
A8A C35  H23  SING N N 67 
A8A C35  H24  SING N N 68 
A8A C40  H25  SING N N 69 
A8A C41  H26  SING N N 70 
A8A O20  H27  SING N N 71 
A8A O38  H28  SING N N 72 
# 
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 
A8A InChI            InChI                1.03  "InChI=1S/C29H28O10Se2/c1-36-20-14-24-16(12-26(40-24)18(30)4-6-28(32)33)10-22(20)38-8-3-9-39-23-11-17-13-27(19(31)5-7-29(34)35)41-25(17)15-21(23)37-2/h10-15H,3-9H2,1-2H3,(H,32,33)(H,34,35)" 
A8A InChIKey         InChI                1.03  IYWSPLCFUFZLKK-UHFFFAOYSA-N                                                                                                                                                                   
A8A SMILES_CANONICAL CACTVS               3.385 "COc1cc2[se]c(cc2cc1OCCCOc3cc4cc([se]c4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O"                                                                                                                     
A8A SMILES           CACTVS               3.385 "COc1cc2[se]c(cc2cc1OCCCOc3cc4cc([se]c4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O"                                                                                                                     
A8A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc2c(cc1OCCCOc3cc4cc([se]c4cc3OC)C(=O)CCC(=O)O)cc([se]2)C(=O)CCC(=O)O"                                                                                                                   
A8A SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cc2c(cc1OCCCOc3cc4cc([se]c4cc3OC)C(=O)CCC(=O)O)cc([se]2)C(=O)CCC(=O)O"                                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A8A 
_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-[3-[[6-methoxy-2-(4-oxidanyl-4-oxidanylidene-butanoyl)-1-benzoselenophen-5-yl]oxy]propoxy]-1-benzoselenophen-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 
A8A "Create component" 2022-03-16 PDBJ 
A8A "Initial release"  2023-03-22 RCSB 
# 
