data_A1L3V
# 
_chem_comp.id                                    A1L3V 
_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-9-ethyl-4-methoxy-6,9,11-tris(oxidanyl)-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 O9" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-21 
_chem_comp.pdbx_modified_date                    2024-11-01 
_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                        513.536 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L3V 
_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        9J56 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L3V O01 O1  O 0 1 N N N N N N 44.341 36.483 106.020 -3.851 -2.703 1.180  O01 A1L3V 1  
A1L3V C02 C1  C 0 1 N N N N N N 44.686 37.185 106.850 -3.629 -1.637 0.639  C02 A1L3V 2  
A1L3V C03 C2  C 0 1 Y N N N N N 45.427 36.667 108.042 -2.265 -1.292 0.199  C03 A1L3V 3  
A1L3V C04 C3  C 0 1 Y N N N N N 45.833 37.488 109.012 -1.958 0.040  -0.150 C04 A1L3V 4  
A1L3V C05 C4  C 0 1 Y N N N N N 46.509 37.022 110.129 -0.668 0.359  -0.562 C05 A1L3V 5  
A1L3V O06 O2  O 0 1 N N N N N N 46.896 37.885 111.129 -0.365 1.638  -0.895 O06 A1L3V 6  
A1L3V C07 C5  C 0 1 Y N N N N N 46.765 35.668 110.236 0.321  -0.632 -0.635 C07 A1L3V 7  
A1L3V C08 C6  C 0 1 N N S N N N 47.519 35.183 111.471 1.695  -0.206 -1.084 C08 A1L3V 8  
A1L3V O09 O3  O 0 1 N N N N N N 46.731 35.336 112.655 2.362  0.448  -0.002 O09 A1L3V 9  
A1L3V C10 C7  C 0 1 N N R N N N 47.421 35.931 113.698 2.850  1.752  -0.323 C10 A1L3V 10 
A1L3V O11 O4  O 0 1 N N N N N N 47.074 35.342 115.025 3.991  1.637  -1.177 O11 A1L3V 11 
A1L3V C12 C8  C 0 1 N N S N N N 45.750 35.727 115.483 5.069  0.889  -0.612 C12 A1L3V 12 
A1L3V C13 C9  C 0 1 N N N N N N 45.616 35.290 116.905 6.217  0.809  -1.620 C13 A1L3V 13 
A1L3V C14 C10 C 0 1 N N S N N N 45.391 37.233 115.324 5.556  1.582  0.663  C14 A1L3V 14 
A1L3V O15 O5  O 0 1 N N N N N N 44.818 37.908 116.482 6.056  2.881  0.340  O15 A1L3V 15 
A1L3V C16 C11 C 0 1 N N S N N N 46.494 38.086 114.804 4.386  1.712  1.643  C16 A1L3V 16 
A1L3V N17 N1  N 0 1 N N N N N N 47.283 38.659 115.977 4.826  2.443  2.839  N17 A1L3V 17 
A1L3V C18 C12 C 0 1 N N N N N N 47.309 37.441 113.762 3.248  2.480  0.964  C18 A1L3V 18 
A1L3V C19 C13 C 0 1 N N N N N N 48.061 33.793 111.243 2.517  -1.415 -1.524 C19 A1L3V 19 
A1L3V C20 C14 C 0 1 N N S N N N 47.200 32.825 110.455 2.456  -2.470 -0.412 C20 A1L3V 20 
A1L3V C21 C15 C 0 1 N N N N N N 47.961 31.575 110.049 3.453  -3.591 -0.710 C21 A1L3V 21 
A1L3V C22 C16 C 0 1 N N N N N N 48.661 31.808 108.716 3.301  -4.700 0.334  C22 A1L3V 22 
A1L3V O23 O6  O 0 1 N N N N N N 46.128 32.500 111.265 2.773  -1.864 0.843  O23 A1L3V 23 
A1L3V C24 C17 C 0 1 N N N N N N 46.570 33.355 109.159 1.039  -3.038 -0.366 C24 A1L3V 24 
A1L3V C25 C18 C 0 1 Y N N N N N 46.356 34.861 109.228 0.022  -1.928 -0.300 C25 A1L3V 25 
A1L3V C26 C19 C 0 1 Y N N N N N 45.688 35.333 108.125 -1.272 -2.266 0.120  C26 A1L3V 26 
A1L3V O27 O7  O 0 1 N N N N N N 45.289 34.479 107.134 -1.559 -3.548 0.454  O27 A1L3V 27 
A1L3V C28 C20 C 0 1 N N N N N N 45.551 38.950 108.924 -3.007 1.074  -0.075 C28 A1L3V 28 
A1L3V C29 C21 C 0 1 Y N N N N N 44.801 39.498 107.715 -4.417 0.661  0.065  C29 A1L3V 29 
A1L3V C30 C22 C 0 1 Y N N N N N 44.517 40.849 107.592 -5.450 1.577  -0.147 C30 A1L3V 30 
A1L3V O31 O8  O 0 1 N N N N N N 44.919 41.706 108.565 -5.167 2.859  -0.485 O31 A1L3V 31 
A1L3V C32 C23 C 0 1 N N N N N N 44.367 42.966 108.494 -6.276 3.737  -0.685 C32 A1L3V 32 
A1L3V C33 C24 C 0 1 Y N N N N N 43.849 41.327 106.501 -6.773 1.165  -0.010 C33 A1L3V 33 
A1L3V C34 C25 C 0 1 Y N N N N N 43.442 40.453 105.522 -7.067 -0.139 0.334  C34 A1L3V 34 
A1L3V C35 C26 C 0 1 Y N N N N N 43.727 39.115 105.636 -6.051 -1.057 0.547  C35 A1L3V 35 
A1L3V C36 C27 C 0 1 Y N N N N N 44.405 38.659 106.748 -4.725 -0.670 0.409  C36 A1L3V 36 
A1L3V O37 O9  O 0 1 N N N N N N 45.920 39.602 109.794 -2.713 2.253  -0.126 O37 A1L3V 37 
A1L3V H1  H1  H 0 1 N N N N N N 46.635 38.770 110.903 -0.094 2.187  -0.146 H1  A1L3V 38 
A1L3V H2  H2  H 0 1 N N N N N N 48.393 35.843 111.574 1.601  0.488  -1.919 H2  A1L3V 39 
A1L3V H3  H3  H 0 1 N N N N N N 48.489 35.719 113.544 2.069  2.317  -0.833 H3  A1L3V 40 
A1L3V H4  H4  H 0 1 N N N N N N 45.011 35.163 114.895 4.726  -0.117 -0.371 H4  A1L3V 41 
A1L3V H5  H5  H 0 1 N N N N N N 44.621 35.568 117.282 6.560  1.815  -1.860 H5  A1L3V 42 
A1L3V H6  H6  H 0 1 N N N N N N 45.740 34.199 116.966 7.040  0.238  -1.189 H6  A1L3V 43 
A1L3V H7  H7  H 0 1 N N N N N N 46.389 35.781 117.514 5.870  0.316  -2.528 H7  A1L3V 44 
A1L3V H8  H8  H 0 1 N N N N N N 44.612 37.255 114.548 6.350  0.989  1.119  H8  A1L3V 45 
A1L3V H9  H9  H 0 1 N N N N N N 44.109 37.384 116.836 6.796  2.874  -0.282 H9  A1L3V 46 
A1L3V H10 H10 H 0 1 N N N N N N 46.009 38.949 114.324 4.038  0.720  1.930  H10 A1L3V 47 
A1L3V H11 H11 H 0 1 N N N N N N 46.652 39.075 116.632 4.071  2.541  3.501  H11 A1L3V 48 
A1L3V H12 H12 H 0 1 N N N N N N 47.793 37.925 116.426 5.623  1.994  3.265  H12 A1L3V 49 
A1L3V H14 H14 H 0 1 N N N N N N 48.332 37.828 113.877 3.582  3.489  0.723  H14 A1L3V 50 
A1L3V H15 H15 H 0 1 N N N N N N 46.900 37.768 112.795 2.391  2.529  1.634  H15 A1L3V 51 
A1L3V H16 H16 H 0 1 N N N N N N 48.242 33.344 112.231 2.101  -1.827 -2.444 H16 A1L3V 52 
A1L3V H17 H17 H 0 1 N N N N N N 49.016 33.896 110.707 3.552  -1.116 -1.691 H17 A1L3V 53 
A1L3V H18 H18 H 0 1 N N N N N N 47.258 30.735 109.950 3.257  -3.998 -1.702 H18 A1L3V 54 
A1L3V H19 H19 H 0 1 N N N N N N 48.710 31.337 110.818 4.468  -3.195 -0.673 H19 A1L3V 55 
A1L3V H20 H20 H 0 1 N N N N N N 49.211 30.900 108.426 4.011  -5.499 0.122  H20 A1L3V 56 
A1L3V H21 H21 H 0 1 N N N N N N 47.913 32.045 107.945 3.497  -4.293 1.326  H21 A1L3V 57 
A1L3V H22 H22 H 0 1 N N N N N N 49.365 32.647 108.814 2.286  -5.096 0.298  H22 A1L3V 58 
A1L3V H23 H23 H 0 1 N N N N N N 46.447 32.162 112.093 2.753  -2.477 1.591  H23 A1L3V 59 
A1L3V H24 H24 H 0 1 N N N N N N 45.599 32.861 109.004 0.863  -3.635 -1.261 H24 A1L3V 60 
A1L3V H25 H25 H 0 1 N N N N N N 47.237 33.125 108.315 0.936  -3.672 0.514  H25 A1L3V 61 
A1L3V H26 H26 H 0 1 N N N N N N 44.836 34.968 106.457 -1.872 -4.087 -0.287 H26 A1L3V 62 
A1L3V H27 H27 H 0 1 N N N N N N 44.752 43.583 109.320 -5.911 4.730  -0.950 H27 A1L3V 63 
A1L3V H28 H28 H 0 1 N N N N N N 44.636 43.430 107.534 -6.902 3.354  -1.491 H28 A1L3V 64 
A1L3V H29 H29 H 0 1 N N N N N N 43.272 42.891 108.572 -6.861 3.799  0.232  H29 A1L3V 65 
A1L3V H30 H30 H 0 1 N N N N N N 43.642 42.383 106.408 -7.574 1.871  -0.173 H30 A1L3V 66 
A1L3V H31 H31 H 0 1 N N N N N N 42.898 40.818 104.663 -8.097 -0.445 0.442  H31 A1L3V 67 
A1L3V H32 H32 H 0 1 N N N N N N 43.423 38.425 104.862 -6.291 -2.076 0.816  H32 A1L3V 68 
# 
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 
A1L3V C34 C35 DOUB Y N 1  
A1L3V C34 C33 SING Y N 2  
A1L3V C35 C36 SING Y N 3  
A1L3V O01 C02 DOUB N N 4  
A1L3V C33 C30 DOUB Y N 5  
A1L3V C36 C02 SING N N 6  
A1L3V C36 C29 DOUB Y N 7  
A1L3V C02 C03 SING N N 8  
A1L3V O27 C26 SING N N 9  
A1L3V C30 C29 SING Y N 10 
A1L3V C30 O31 SING N N 11 
A1L3V C29 C28 SING N N 12 
A1L3V C03 C26 DOUB Y N 13 
A1L3V C03 C04 SING Y N 14 
A1L3V C26 C25 SING Y N 15 
A1L3V C32 O31 SING N N 16 
A1L3V C22 C21 SING N N 17 
A1L3V C28 C04 SING N N 18 
A1L3V C28 O37 DOUB N N 19 
A1L3V C04 C05 DOUB Y N 20 
A1L3V C24 C25 SING N N 21 
A1L3V C24 C20 SING N N 22 
A1L3V C25 C07 DOUB Y N 23 
A1L3V C21 C20 SING N N 24 
A1L3V C05 C07 SING Y N 25 
A1L3V C05 O06 SING N N 26 
A1L3V C07 C08 SING N N 27 
A1L3V C20 C19 SING N N 28 
A1L3V C20 O23 SING N N 29 
A1L3V C19 C08 SING N N 30 
A1L3V C08 O09 SING N N 31 
A1L3V O09 C10 SING N N 32 
A1L3V C10 C18 SING N N 33 
A1L3V C10 O11 SING N N 34 
A1L3V C18 C16 SING N N 35 
A1L3V C16 C14 SING N N 36 
A1L3V C16 N17 SING N N 37 
A1L3V O11 C12 SING N N 38 
A1L3V C14 C12 SING N N 39 
A1L3V C14 O15 SING N N 40 
A1L3V C12 C13 SING N N 41 
A1L3V O06 H1  SING N N 42 
A1L3V C08 H2  SING N N 43 
A1L3V C10 H3  SING N N 44 
A1L3V C12 H4  SING N N 45 
A1L3V C13 H5  SING N N 46 
A1L3V C13 H6  SING N N 47 
A1L3V C13 H7  SING N N 48 
A1L3V C14 H8  SING N N 49 
A1L3V O15 H9  SING N N 50 
A1L3V C16 H10 SING N N 51 
A1L3V N17 H11 SING N N 52 
A1L3V N17 H12 SING N N 53 
A1L3V C18 H14 SING N N 54 
A1L3V C18 H15 SING N N 55 
A1L3V C19 H16 SING N N 56 
A1L3V C19 H17 SING N N 57 
A1L3V C21 H18 SING N N 58 
A1L3V C21 H19 SING N N 59 
A1L3V C22 H20 SING N N 60 
A1L3V C22 H21 SING N N 61 
A1L3V C22 H22 SING N N 62 
A1L3V O23 H23 SING N N 63 
A1L3V C24 H24 SING N N 64 
A1L3V C24 H25 SING N N 65 
A1L3V O27 H26 SING N N 66 
A1L3V C32 H27 SING N N 67 
A1L3V C32 H28 SING N N 68 
A1L3V C32 H29 SING N N 69 
A1L3V C33 H30 SING N N 70 
A1L3V C34 H31 SING N N 71 
A1L3V C35 H32 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 
A1L3V InChI            InChI                1.06  "InChI=1S/C27H31NO9/c1-4-27(34)9-13-19(16(10-27)37-17-8-14(28)22(29)11(2)36-17)26(33)21-20(24(13)31)23(30)12-6-5-7-15(35-3)18(12)25(21)32/h5-7,11,14,16-17,22,29,31,33-34H,4,8-10,28H2,1-3H3/t11-,14-,16-,17-,22+,27-/m0/s1" 
A1L3V InChIKey         InChI                1.06  XAMIMZAWZUSOPA-JIGXQNLBSA-N                                                                                                                                                                                                  
A1L3V SMILES_CANONICAL CACTVS               3.385 "CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c3c(O)c4C(=O)c5c(OC)cccc5C(=O)c4c(O)c3C1"                                                                                                                              
A1L3V SMILES           CACTVS               3.385 "CC[C]1(O)C[CH](O[CH]2C[CH](N)[CH](O)[CH](C)O2)c3c(O)c4C(=O)c5c(OC)cccc5C(=O)c4c(O)c3C1"                                                                                                                                     
A1L3V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@@]1(Cc2c(c(c3c(c2O)C(=O)c4cccc(c4C3=O)OC)O)[C@H](C1)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)O"                                                                                                                           
A1L3V SMILES           "OpenEye OEToolkits" 2.0.7 "CCC1(Cc2c(c(c3c(c2O)C(=O)c4cccc(c4C3=O)OC)O)C(C1)OC5CC(C(C(O5)C)O)N)O"                                                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1L3V 
_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-9-ethyl-4-methoxy-6,9,11-tris(oxidanyl)-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 
A1L3V "Create component" 2024-08-21 PDBJ 
A1L3V "Initial release"  2024-11-06 RCSB 
# 
