data_A1JN3
# 
_chem_comp.id                                    A1JN3 
_chem_comp.name                                  "(7~{S},9~{S})-7-[(2~{R},4~{S},5~{S},6~{S})-4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl]oxy-4-methoxy-6,9,11-tris(oxidanyl)-9-[(1~{R})-1-oxidanylethyl]-8,10-dihydro-7~{H}-tetracene-5,12-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H31 N O10" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-08-28 
_chem_comp.pdbx_modified_date                    2025-12-19 
_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                        529.536 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JN3 
_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        9SI5 
_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 
A1JN3 C1  C1  C 0 1 N N N N N N -10.816 36.093 10.767 -6.224 0.616  0.873  C1  A1JN3 1  
A1JN3 C2  C2  C 0 1 N N S N N N -11.424 35.486 9.531  -4.904 0.997  0.200  C2  A1JN3 2  
A1JN3 C3  C3  C 0 1 N N S N N N -12.497 36.344 8.871  -5.177 1.983  -0.939 C3  A1JN3 3  
A1JN3 C4  C4  C 0 1 N N S N N N -12.802 35.813 7.468  -3.846 2.405  -1.569 C4  A1JN3 4  
A1JN3 C5  C5  C 0 1 N N N N N N -11.539 35.688 6.633  -2.948 3.006  -0.483 C5  A1JN3 5  
A1JN3 C6  C6  C 0 1 N N R N N N -10.482 34.928 7.399  -2.761 1.980  0.638  C6  A1JN3 6  
A1JN3 O7  O1  O 0 1 N N N N N N -10.276 35.468 8.686  -4.038 1.607  1.159  O7  A1JN3 7  
A1JN3 O8  O2  O 0 1 N N N N N N -10.839 33.585 7.551  -2.101 0.823  0.121  O8  A1JN3 8  
A1JN3 C9  C7  C 0 1 N N S N N N -9.549  33.019 7.625  -1.613 -0.067 1.127  C9  A1JN3 9  
A1JN3 C10 C8  C 0 1 N N N N N N -9.158  32.570 9.010  -2.589 -1.230 1.284  C10 A1JN3 10 
A1JN3 C11 C9  C 0 1 N N S N N N -10.182 31.616 9.557  -2.516 -2.095 0.020  C11 A1JN3 11 
A1JN3 C12 C10 C 0 1 N N N N N N -10.200 30.328 8.668  -1.164 -2.806 0.003  C12 A1JN3 12 
A1JN3 C13 C11 C 0 1 Y N N N N N -9.818  30.572 7.207  -0.043 -1.820 0.209  C13 A1JN3 13 
A1JN3 C14 C12 C 0 1 Y N N N N N -9.513  31.834 6.710  -0.248 -0.566 0.729  C14 A1JN3 14 
A1JN3 C15 C13 C 0 1 Y N N N N N -9.177  32.015 5.366  0.833  0.308  0.904  C15 A1JN3 15 
A1JN3 C16 C14 C 0 1 Y N N N N N -9.215  30.945 4.479  2.121  -0.082 0.549  C16 A1JN3 16 
A1JN3 C17 C15 C 0 1 Y N N N N N -9.546  29.702 4.938  2.332  -1.370 0.013  C17 A1JN3 17 
A1JN3 C18 C16 C 0 1 Y N N N N N -9.785  29.508 6.303  1.248  -2.228 -0.152 C18 A1JN3 18 
A1JN3 O19 O3  O 0 1 N N N N N N -9.840  28.238 6.792  1.443  -3.468 -0.665 O19 A1JN3 19 
A1JN3 C20 C17 C 0 1 N N N N N N -9.679  28.602 4.027  3.694  -1.788 -0.366 C20 A1JN3 20 
A1JN3 O21 O4  O 0 1 N N N N N N -10.115 27.499 4.422  3.938  -2.958 -0.590 O21 A1JN3 21 
A1JN3 C22 C18 C 0 1 Y N N N N N -9.236  28.798 2.637  4.759  -0.767 -0.470 C22 A1JN3 22 
A1JN3 C23 C19 C 0 1 Y N N N N N -8.846  30.054 2.172  4.547  0.518  0.065  C23 A1JN3 23 
A1JN3 C24 C20 C 0 1 N N N N N N -8.869  31.166 3.086  3.265  0.832  0.726  C24 A1JN3 24 
A1JN3 O25 O5  O 0 1 N N N N N N -8.473  32.278 2.706  3.153  1.833  1.407  O25 A1JN3 25 
A1JN3 C26 C21 C 0 1 Y N N N N N -8.376  30.195 0.833  5.551  1.483  -0.034 C26 A1JN3 26 
A1JN3 C27 C22 C 0 1 Y N N N N N -8.343  29.100 -0.013 6.753  1.164  -0.662 C27 A1JN3 27 
A1JN3 C28 C23 C 0 1 Y N N N N N -8.737  27.863 0.480  6.954  -0.097 -1.184 C28 A1JN3 28 
A1JN3 C29 C24 C 0 1 Y N N N N N -9.180  27.702 1.791  5.966  -1.065 -1.092 C29 A1JN3 29 
A1JN3 O30 O6  O 0 1 N N N N N N -7.880  31.436 0.489  5.358  2.724  0.478  O30 A1JN3 30 
A1JN3 C31 C25 C 0 1 N N N N N N -7.441  31.650 -0.878 6.431  3.657  0.338  C31 A1JN3 31 
A1JN3 O32 O7  O 0 1 N N N N N N -8.754  33.288 4.910  0.623  1.544  1.422  O32 A1JN3 32 
A1JN3 C33 C26 C 0 1 N N R N N N -9.843  31.357 11.036 -3.642 -3.131 0.038  C33 A1JN3 33 
A1JN3 C34 C27 C 0 1 N N N N N N -11.068 31.365 11.925 -3.490 -4.070 -1.161 C34 A1JN3 34 
A1JN3 O35 O8  O 0 1 N N N N N N -8.890  30.324 11.352 -3.575 -3.888 1.248  O35 A1JN3 35 
A1JN3 O36 O9  O 0 1 N N N N N N -11.396 32.387 9.522  -2.640 -1.268 -1.138 O36 A1JN3 36 
A1JN3 N37 N1  N 0 1 N N N N N N -13.721 36.756 6.756  -4.093 3.407  -2.614 N37 A1JN3 37 
A1JN3 O38 O10 O 0 1 N N N N N N -12.062 37.700 8.777  -5.850 3.133  -0.424 O38 A1JN3 38 
A1JN3 H1  H1  H 0 1 N N N N N N -11.585 36.184 11.548 -6.884 0.151  0.141  H1  A1JN3 39 
A1JN3 H2  H2  H 0 1 N N N N N N -10.001 35.449 11.129 -6.029 -0.086 1.684  H2  A1JN3 40 
A1JN3 H3  H3  H 0 1 N N N N N N -10.417 37.090 10.528 -6.699 1.512  1.273  H3  A1JN3 41 
A1JN3 H4  H4  H 0 1 N N N N N N -11.806 34.475 9.736  -4.429 0.101  -0.201 H4  A1JN3 42 
A1JN3 H5  H5  H 0 1 N N N N N N -13.415 36.285 9.475  -5.801 1.504  -1.694 H5  A1JN3 43 
A1JN3 H6  H6  H 0 1 N N N N N N -13.280 34.826 7.553  -3.357 1.535  -2.006 H6  A1JN3 44 
A1JN3 H7  H7  H 0 1 N N N N N N -11.162 36.693 6.392  -1.978 3.259  -0.911 H7  A1JN3 45 
A1JN3 H8  H8  H 0 1 N N N N N N -11.771 35.150 5.702  -3.415 3.905  -0.080 H8  A1JN3 46 
A1JN3 H9  H9  H 0 1 N N N N N N -9.544  34.991 6.829  -2.158 2.418  1.434  H9  A1JN3 47 
A1JN3 H10 H10 H 0 1 N N N N N N -8.805  33.750 7.276  -1.537 0.469  2.073  H10 A1JN3 48 
A1JN3 H11 H11 H 0 1 N N N N N N -8.181  32.067 8.966  -2.312 -1.827 2.154  H11 A1JN3 49 
A1JN3 H12 H12 H 0 1 N N N N N N -9.090  33.447 9.670  -3.602 -0.847 1.408  H12 A1JN3 50 
A1JN3 H13 H13 H 0 1 N N N N N N -11.215 29.905 8.694  -1.139 -3.550 0.800  H13 A1JN3 51 
A1JN3 H14 H14 H 0 1 N N N N N N -9.490  29.604 9.094  -1.032 -3.303 -0.957 H14 A1JN3 52 
A1JN3 H15 H15 H 0 1 N N N N N N -9.954  27.626 6.074  1.627  -4.145 0.001  H15 A1JN3 53 
A1JN3 H16 H16 H 0 1 N N N N N N -8.017  29.206 -1.037 7.531  1.908  -0.740 H16 A1JN3 54 
A1JN3 H17 H17 H 0 1 N N N N N N -8.699  27.002 -0.171 7.890  -0.333 -1.668 H17 A1JN3 55 
A1JN3 H18 H18 H 0 1 N N N N N N -9.479  26.727 2.147  6.133  -2.049 -1.504 H18 A1JN3 56 
A1JN3 H19 H19 H 0 1 N N N N N N -7.076  32.682 -0.989 6.146  4.608  0.789  H19 A1JN3 57 
A1JN3 H20 H20 H 0 1 N N N N N N -6.630  30.946 -1.117 7.318  3.269  0.839  H20 A1JN3 58 
A1JN3 H21 H21 H 0 1 N N N N N N -8.285  31.484 -1.564 6.647  3.807  -0.719 H21 A1JN3 59 
A1JN3 H22 H22 H 0 1 N N N N N N -8.544  33.240 3.985  0.689  1.582  2.386  H22 A1JN3 60 
A1JN3 H23 H23 H 0 1 N N N N N N -9.324  32.282 11.328 -4.604 -2.622 -0.019 H23 A1JN3 61 
A1JN3 H24 H24 H 0 1 N N N N N N -10.767 31.176 12.966 -4.293 -4.807 -1.148 H24 A1JN3 62 
A1JN3 H25 H25 H 0 1 N N N N N N -11.563 32.345 11.859 -3.542 -3.492 -2.084 H25 A1JN3 63 
A1JN3 H26 H26 H 0 1 N N N N N N -11.765 30.580 11.596 -2.528 -4.579 -1.104 H26 A1JN3 64 
A1JN3 H27 H27 H 0 1 N N N N N N -8.777  30.274 12.294 -4.261 -4.565 1.327  H27 A1JN3 65 
A1JN3 H28 H28 H 0 1 N N N N N N -11.305 33.147 10.084 -2.602 -1.752 -1.974 H28 A1JN3 66 
A1JN3 H29 H29 H 0 1 N N N N N N -14.565 36.860 7.282  -3.229 3.701  -3.045 H29 A1JN3 67 
A1JN3 H30 H30 H 0 1 N N N N N N -13.276 37.646 6.660  -4.740 3.057  -3.305 H30 A1JN3 68 
A1JN3 H32 H32 H 0 1 N N N N N N -11.872 38.033 9.646  -6.700 2.938  -0.006 H32 A1JN3 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 
A1JN3 C31 O30 SING N N 1  
A1JN3 C27 C28 DOUB Y N 2  
A1JN3 C27 C26 SING Y N 3  
A1JN3 C28 C29 SING Y N 4  
A1JN3 O30 C26 SING N N 5  
A1JN3 C26 C23 DOUB Y N 6  
A1JN3 C29 C22 DOUB Y N 7  
A1JN3 C23 C22 SING Y N 8  
A1JN3 C23 C24 SING N N 9  
A1JN3 C22 C20 SING N N 10 
A1JN3 O25 C24 DOUB N N 11 
A1JN3 C24 C16 SING N N 12 
A1JN3 C20 O21 DOUB N N 13 
A1JN3 C20 C17 SING N N 14 
A1JN3 C16 C17 DOUB Y N 15 
A1JN3 C16 C15 SING Y N 16 
A1JN3 O32 C15 SING N N 17 
A1JN3 C17 C18 SING Y N 18 
A1JN3 C15 C14 DOUB Y N 19 
A1JN3 C18 O19 SING N N 20 
A1JN3 C18 C13 DOUB Y N 21 
A1JN3 C5  C6  SING N N 22 
A1JN3 C5  C4  SING N N 23 
A1JN3 C14 C13 SING Y N 24 
A1JN3 C14 C9  SING N N 25 
A1JN3 N37 C4  SING N N 26 
A1JN3 C13 C12 SING N N 27 
A1JN3 C6  O8  SING N N 28 
A1JN3 C6  O7  SING N N 29 
A1JN3 C4  C3  SING N N 30 
A1JN3 O8  C9  SING N N 31 
A1JN3 C9  C10 SING N N 32 
A1JN3 C12 C11 SING N N 33 
A1JN3 O7  C2  SING N N 34 
A1JN3 O38 C3  SING N N 35 
A1JN3 C3  C2  SING N N 36 
A1JN3 C10 C11 SING N N 37 
A1JN3 O36 C11 SING N N 38 
A1JN3 C2  C1  SING N N 39 
A1JN3 C11 C33 SING N N 40 
A1JN3 C33 O35 SING N N 41 
A1JN3 C33 C34 SING N N 42 
A1JN3 C1  H1  SING N N 43 
A1JN3 C1  H2  SING N N 44 
A1JN3 C1  H3  SING N N 45 
A1JN3 C2  H4  SING N N 46 
A1JN3 C3  H5  SING N N 47 
A1JN3 C4  H6  SING N N 48 
A1JN3 C5  H7  SING N N 49 
A1JN3 C5  H8  SING N N 50 
A1JN3 C6  H9  SING N N 51 
A1JN3 C9  H10 SING N N 52 
A1JN3 C10 H11 SING N N 53 
A1JN3 C10 H12 SING N N 54 
A1JN3 C12 H13 SING N N 55 
A1JN3 C12 H14 SING N N 56 
A1JN3 O19 H15 SING N N 57 
A1JN3 C27 H16 SING N N 58 
A1JN3 C28 H17 SING N N 59 
A1JN3 C29 H18 SING N N 60 
A1JN3 C31 H19 SING N N 61 
A1JN3 C31 H20 SING N N 62 
A1JN3 C31 H21 SING N N 63 
A1JN3 O32 H22 SING N N 64 
A1JN3 C33 H23 SING N N 65 
A1JN3 C34 H24 SING N N 66 
A1JN3 C34 H25 SING N N 67 
A1JN3 C34 H26 SING N N 68 
A1JN3 O35 H27 SING N N 69 
A1JN3 O36 H28 SING N N 70 
A1JN3 N37 H29 SING N N 71 
A1JN3 N37 H30 SING N N 72 
A1JN3 O38 H32 SING N N 73 
# 
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 
A1JN3 InChI            InChI                1.06  "InChI=1S/C27H31NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10-11,14,16-17,22,29-30,32,34-35H,7-9,28H2,1-3H3/t10-,11+,14-,16-,17-,22+,27-/m0/s1" 
A1JN3 InChIKey         InChI                1.06  HJEZFVLKJYFNQW-OXCIRTNUSA-N                                                                                                                                                                                                             
A1JN3 SMILES_CANONICAL CACTVS               3.385 "COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)[C@@H](C)O"                                                                                                                                  
A1JN3 SMILES           CACTVS               3.385 "COc1cccc2C(=O)c3c(O)c4C[C](O)(C[CH](O[CH]5C[CH](N)[CH](O)[CH](C)O5)c4c(O)c3C(=O)c12)[CH](C)O"                                                                                                                                          
A1JN3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)([C@@H](C)O)O)N)O"                                                                                                                                  
A1JN3 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1C(C(CC(O1)OC2CC(Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(C)O)O)N)O"                                                                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1JN3 
_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~{S},9~{S})-7-[(2~{R},4~{S},5~{S},6~{S})-4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl]oxy-4-methoxy-6,9,11-tris(oxidanyl)-9-[(1~{R})-1-oxidanylethyl]-8,10-dihydro-7~{H}-tetracene-5,12-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JN3 "Create component" 2025-08-28 PDBE 
A1JN3 "Initial release"  2025-12-24 RCSB 
# 
