data_A1L8R
# 
_chem_comp.id                                    A1L8R 
_chem_comp.name                                  "N-[3-[4-[3-(acridin-9-ylamino)propyl]piperazin-1-yl]propyl]acridin-9-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C36 H38 N6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-27 
_chem_comp.pdbx_modified_date                    2025-10-03 
_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                        554.727 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L8R 
_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        9MBW 
_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 
A1L8R C10 C1  C 0 1 Y N N N N N -16.459 12.828 -8.845  -7.595  1.523  0.027  C10 A1L8R 1  
A1L8R C13 C2  C 0 1 Y N N N N N -16.290 10.793 -6.960  -9.459  -0.240 -1.083 C13 A1L8R 2  
A1L8R C15 C3  C 0 1 N N N N N N -19.069 14.382 -12.174 -3.043  1.828  0.538  C15 A1L8R 3  
A1L8R C17 C4  C 0 1 N N N N N N -22.425 15.088 -11.322 -0.188  2.325  1.033  C17 A1L8R 4  
A1L8R C20 C5  C 0 1 N N N N N N -22.510 16.178 -13.762 0.842   4.695  -0.201 C20 A1L8R 5  
A1L8R C21 C6  C 0 1 N N N N N N -23.785 17.544 -12.622 2.474   2.916  -0.012 C21 A1L8R 6  
A1L8R C22 C7  C 0 1 N N N N N N -25.270 17.904 -12.705 3.489   2.281  0.941  C22 A1L8R 7  
A1L8R C24 C8  C 0 1 Y N N N N N -27.335 20.966 -12.006 6.012   -0.357 0.466  C24 A1L8R 8  
A1L8R C26 C9  C 0 1 Y N N N N N -27.523 22.199 -12.540 7.155   -0.075 -0.308 C26 A1L8R 9  
A1L8R C28 C10 C 0 1 Y N N N N N -27.644 19.512 -10.117 4.485   -2.060 1.339  C28 A1L8R 10 
A1L8R C01 C11 C 0 1 Y N N N N N -19.210 8.506  -12.079 -4.331  -3.597 0.467  C01 A1L8R 11 
A1L8R C02 C12 C 0 1 Y N N N N N -18.715 9.771  -11.856 -4.547  -2.262 0.615  C02 A1L8R 12 
A1L8R C03 C13 C 0 1 Y N N N N N -18.082 10.102 -10.643 -5.770  -1.705 0.204  C03 A1L8R 13 
A1L8R C04 C14 C 0 1 Y N N N N N -17.980 9.081  -9.668  -6.768  -2.542 -0.361 C04 A1L8R 14 
A1L8R C05 C15 C 0 1 Y N N N N N -18.497 7.797  -9.917  -6.503  -3.920 -0.496 C05 A1L8R 15 
A1L8R C06 C16 C 0 1 Y N N N N N -19.110 7.522  -11.128 -5.308  -4.423 -0.088 C06 A1L8R 16 
A1L8R C07 C17 C 0 1 Y N N N N N -17.565 11.370 -10.377 -6.023  -0.326 0.348  C07 A1L8R 17 
A1L8R C08 C18 C 0 1 Y N N N N N -16.884 10.555 -8.198  -8.217  -0.741 -0.644 C08 A1L8R 18 
A1L8R C09 C19 C 0 1 Y N N N N N -16.970 11.571 -9.151  -7.272  0.160  -0.086 C09 A1L8R 19 
A1L8R C11 C20 C 0 1 Y N N N N N -15.868 13.038 -7.610  -8.809  1.966  -0.400 C11 A1L8R 20 
A1L8R C12 C21 C 0 1 Y N N N N N -15.779 12.033 -6.674  -9.738  1.084  -0.953 C12 A1L8R 21 
A1L8R C14 C22 C 0 1 N N N N N N -18.724 12.891 -12.166 -4.122  0.966  -0.122 C14 A1L8R 22 
A1L8R C16 C23 C 0 1 N N N N N N -20.374 14.607 -11.400 -2.044  2.296  -0.523 C16 A1L8R 23 
A1L8R C18 C24 C 0 1 N N N N N N -21.252 15.816 -12.960 -0.171  3.783  -0.900 C18 A1L8R 24 
A1L8R C19 C25 C 0 1 N N N N N N -23.726 15.447 -12.038 0.824   3.237  1.731  C19 A1L8R 25 
A1L8R C23 C26 C 0 1 N N N N N N -25.373 19.427 -12.583 4.335   1.259  0.178  C23 A1L8R 26 
A1L8R C25 C27 C 0 1 Y N N N N N -27.779 20.765 -10.721 5.615   -1.704 0.583  C25 A1L8R 27 
A1L8R C27 C28 C 0 1 Y N N N N N -28.375 21.803 -10.000 6.368   -2.713 -0.073 C27 A1L8R 28 
A1L8R C29 C29 C 0 1 Y N N N N N -28.098 23.229 -11.808 7.855   -1.140 -0.933 C29 A1L8R 29 
A1L8R C30 C30 C 0 1 Y N N N N N -27.099 22.429 -13.837 7.610   1.245  -0.469 C30 A1L8R 30 
A1L8R C31 C31 C 0 1 Y N N N N N -28.829 21.607 -8.700  5.960   -4.056 0.052  C31 A1L8R 31 
A1L8R C32 C32 C 0 1 Y N N N N N -28.101 19.339 -8.816  4.124   -3.369 1.434  C32 A1L8R 32 
A1L8R C33 C33 C 0 1 Y N N N N N -28.239 24.483 -12.379 8.997   -0.843 -1.705 C33 A1L8R 33 
A1L8R C34 C34 C 0 1 Y N N N N N -27.257 23.670 -14.384 8.717   1.489  -1.222 C34 A1L8R 34 
A1L8R C35 C35 C 0 1 Y N N N N N -28.691 20.372 -8.113  4.861   -4.363 0.792  C35 A1L8R 35 
A1L8R C36 C36 C 0 1 Y N N N N N -27.822 24.690 -13.671 9.407   0.446  -1.838 C36 A1L8R 36 
A1L8R N01 N1  N 0 1 Y N N N N N -17.388 9.338  -8.493  -7.932  -2.037 -0.766 N01 A1L8R 37 
A1L8R N02 N2  N 0 1 N N N N N N -17.589 12.514 -11.313 -5.081  0.517  0.896  N02 A1L8R 38 
A1L8R N03 N3  N 0 1 N N N N N N -21.445 14.788 -12.153 -1.009  3.123  0.111  N03 A1L8R 39 
A1L8R N04 N4  N 0 1 N N N N N N -26.723 19.920 -12.826 5.309   0.650  1.092  N04 A1L8R 40 
A1L8R N05 N5  N 0 1 N N N N N N -23.595 16.313 -13.024 1.663   3.897  0.720  N05 A1L8R 41 
A1L8R N06 N6  N 0 1 Y N N N N N -28.512 23.010 -10.558 7.443   -2.399 -0.795 N06 A1L8R 42 
A1L8R H1  H1  H 0 1 N N N N N N -16.522 13.632 -9.563  -6.885  2.216  0.455  H1  A1L8R 43 
A1L8R H2  H2  H 0 1 N N N N N N -16.232 10.002 -6.227  -10.190 -0.907 -1.514 H2  A1L8R 44 
A1L8R H3  H3  H 0 1 N N N N N N -18.257 14.949 -11.696 -3.508  2.695  1.006  H3  A1L8R 45 
A1L8R H4  H4  H 0 1 N N N N N N -19.194 14.724 -13.212 -2.522  1.242  1.294  H4  A1L8R 46 
A1L8R H5  H5  H 0 1 N N N N N N -22.611 14.221 -10.671 0.342   1.555  0.473  H5  A1L8R 47 
A1L8R H6  H6  H 0 1 N N N N N N -22.114 15.947 -10.709 -0.830  1.857  1.779  H6  A1L8R 48 
A1L8R H7  H7  H 0 1 N N N N N N -22.690 15.383 -14.500 1.484   5.163  -0.947 H7  A1L8R 49 
A1L8R H8  H8  H 0 1 N N N N N N -22.326 17.129 -14.284 0.312   5.466  0.358  H8  A1L8R 50 
A1L8R H9  H9  H 0 1 N N N N N N -23.445 17.643 -11.581 3.002   3.415  -0.825 H9  A1L8R 51 
A1L8R H10 H10 H 0 1 N N N N N N -23.209 18.228 -13.262 1.826   2.141  -0.421 H10 A1L8R 52 
A1L8R H11 H11 H 0 1 N N N N N N -25.685 17.574 -13.669 4.137   3.056  1.350  H11 A1L8R 53 
A1L8R H12 H12 H 0 1 N N N N N N -25.821 17.422 -11.884 2.962   1.782  1.753  H12 A1L8R 54 
A1L8R H13 H13 H 0 1 N N N N N N -27.192 18.691 -10.653 3.906   -1.300 1.841  H13 A1L8R 55 
A1L8R H14 H14 H 0 1 N N N N N N -19.687 8.283  -13.022 -3.390  -4.023 0.783  H14 A1L8R 56 
A1L8R H15 H15 H 0 1 N N N N N N -18.814 10.523 -12.625 -3.782  -1.633 1.046  H15 A1L8R 57 
A1L8R H16 H16 H 0 1 N N N N N N -18.416 7.026  -9.165  -7.248  -4.575 -0.923 H16 A1L8R 58 
A1L8R H17 H17 H 0 1 N N N N N N -19.508 6.537  -11.323 -5.112  -5.479 -0.195 H17 A1L8R 59 
A1L8R H18 H18 H 0 1 N N N N N N -15.468 14.013 -7.376  -9.057  3.013  -0.308 H18 A1L8R 60 
A1L8R H19 H19 H 0 1 N N N N N N -15.309 12.220 -5.720  -10.691 1.462  -1.291 H19 A1L8R 61 
A1L8R H20 H20 H 0 1 N N N N N N -19.609 12.339 -11.817 -4.642  1.553  -0.879 H20 A1L8R 62 
A1L8R H21 H21 H 0 1 N N N N N N -18.488 12.591 -13.198 -3.657  0.099  -0.591 H21 A1L8R 63 
A1L8R H22 H22 H 0 1 N N N N N N -20.549 13.727 -10.763 -1.579  1.428  -0.991 H22 A1L8R 64 
A1L8R H23 H23 H 0 1 N N N N N N -20.247 15.498 -10.768 -2.565  2.882  -1.280 H23 A1L8R 65 
A1L8R H24 H24 H 0 1 N N N N N N -20.445 15.565 -13.664 -0.799  4.378  -1.562 H24 A1L8R 66 
A1L8R H25 H25 H 0 1 N N N N N N -20.955 16.687 -12.357 0.360   3.029  -1.481 H25 A1L8R 67 
A1L8R H26 H26 H 0 1 N N N N N N -24.417 15.875 -11.297 0.293   3.991  2.312  H26 A1L8R 68 
A1L8R H27 H27 H 0 1 N N N N N N -24.156 14.522 -12.450 1.452   2.643  2.394  H27 A1L8R 69 
A1L8R H28 H28 H 0 1 N N N N N N -24.693 19.886 -13.316 3.687   0.484  -0.232 H28 A1L8R 70 
A1L8R H29 H29 H 0 1 N N N N N N -25.069 19.720 -11.567 4.862   1.758  -0.635 H29 A1L8R 71 
A1L8R H30 H30 H 0 1 N N N N N N -26.647 21.634 -14.412 7.083   2.062  0.002  H30 A1L8R 72 
A1L8R H31 H31 H 0 1 N N N N N N -29.287 22.420 -8.156  6.518   -4.840 -0.438 H31 A1L8R 73 
A1L8R H32 H32 H 0 1 N N N N N N -27.992 18.374 -8.343  3.255   -3.641 2.015  H32 A1L8R 74 
A1L8R H33 H33 H 0 1 N N N N N N -28.674 25.293 -11.812 9.545   -1.638 -2.189 H33 A1L8R 75 
A1L8R H34 H34 H 0 1 N N N N N N -26.930 23.849 -15.398 9.065   2.504  -1.344 H34 A1L8R 76 
A1L8R H35 H35 H 0 1 N N N N N N -29.043 20.209 -7.105  4.555   -5.395 0.884  H35 A1L8R 77 
A1L8R H36 H36 H 0 1 N N N N N N -27.941 25.663 -14.125 10.283  0.665  -2.431 H36 A1L8R 78 
A1L8R H37 H37 H 0 1 N N N N N N -16.826 12.359 -11.941 -4.607  0.077  1.670  H37 A1L8R 79 
A1L8R H39 H39 H 0 1 N N N N N N -26.729 20.264 -13.765 5.934   1.345  1.471  H39 A1L8R 80 
# 
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 
A1L8R C34 C30 DOUB Y N 1  
A1L8R C34 C36 SING Y N 2  
A1L8R C30 C26 SING Y N 3  
A1L8R C20 N05 SING N N 4  
A1L8R C20 C18 SING N N 5  
A1L8R C36 C33 DOUB Y N 6  
A1L8R N05 C21 SING N N 7  
A1L8R N05 C19 SING N N 8  
A1L8R C18 N03 SING N N 9  
A1L8R N04 C23 SING N N 10 
A1L8R N04 C24 SING N N 11 
A1L8R C22 C21 SING N N 12 
A1L8R C22 C23 SING N N 13 
A1L8R C26 C24 DOUB Y N 14 
A1L8R C26 C29 SING Y N 15 
A1L8R C33 C29 SING Y N 16 
A1L8R C15 C14 SING N N 17 
A1L8R C15 C16 SING N N 18 
A1L8R C14 N02 SING N N 19 
A1L8R N03 C16 SING N N 20 
A1L8R N03 C17 SING N N 21 
A1L8R C01 C02 DOUB Y N 22 
A1L8R C01 C06 SING Y N 23 
A1L8R C19 C17 SING N N 24 
A1L8R C24 C25 SING Y N 25 
A1L8R C02 C03 SING Y N 26 
A1L8R C29 N06 DOUB Y N 27 
A1L8R N02 C07 SING N N 28 
A1L8R C06 C05 DOUB Y N 29 
A1L8R C25 C28 DOUB Y N 30 
A1L8R C25 C27 SING Y N 31 
A1L8R C03 C07 DOUB Y N 32 
A1L8R C03 C04 SING Y N 33 
A1L8R N06 C27 SING Y N 34 
A1L8R C07 C09 SING Y N 35 
A1L8R C28 C32 SING Y N 36 
A1L8R C27 C31 DOUB Y N 37 
A1L8R C05 C04 SING Y N 38 
A1L8R C04 N01 DOUB Y N 39 
A1L8R C09 C10 DOUB Y N 40 
A1L8R C09 C08 SING Y N 41 
A1L8R C10 C11 SING Y N 42 
A1L8R C32 C35 DOUB Y N 43 
A1L8R C31 C35 SING Y N 44 
A1L8R N01 C08 SING Y N 45 
A1L8R C08 C13 DOUB Y N 46 
A1L8R C11 C12 DOUB Y N 47 
A1L8R C13 C12 SING Y N 48 
A1L8R C10 H1  SING N N 49 
A1L8R C13 H2  SING N N 50 
A1L8R C15 H3  SING N N 51 
A1L8R C15 H4  SING N N 52 
A1L8R C17 H5  SING N N 53 
A1L8R C17 H6  SING N N 54 
A1L8R C20 H7  SING N N 55 
A1L8R C20 H8  SING N N 56 
A1L8R C21 H9  SING N N 57 
A1L8R C21 H10 SING N N 58 
A1L8R C22 H11 SING N N 59 
A1L8R C22 H12 SING N N 60 
A1L8R C28 H13 SING N N 61 
A1L8R C01 H14 SING N N 62 
A1L8R C02 H15 SING N N 63 
A1L8R C05 H16 SING N N 64 
A1L8R C06 H17 SING N N 65 
A1L8R C11 H18 SING N N 66 
A1L8R C12 H19 SING N N 67 
A1L8R C14 H20 SING N N 68 
A1L8R C14 H21 SING N N 69 
A1L8R C16 H22 SING N N 70 
A1L8R C16 H23 SING N N 71 
A1L8R C18 H24 SING N N 72 
A1L8R C18 H25 SING N N 73 
A1L8R C19 H26 SING N N 74 
A1L8R C19 H27 SING N N 75 
A1L8R C23 H28 SING N N 76 
A1L8R C23 H29 SING N N 77 
A1L8R C30 H30 SING N N 78 
A1L8R C31 H31 SING N N 79 
A1L8R C32 H32 SING N N 80 
A1L8R C33 H33 SING N N 81 
A1L8R C34 H34 SING N N 82 
A1L8R C35 H35 SING N N 83 
A1L8R C36 H36 SING N N 84 
A1L8R N02 H37 SING N N 85 
A1L8R N04 H39 SING N N 86 
# 
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 
A1L8R InChI            InChI                1.06  "InChI=1S/C36H38N6/c1-5-15-31-27(11-1)35(28-12-2-6-16-32(28)39-31)37-19-9-21-41-23-25-42(26-24-41)22-10-20-38-36-29-13-3-7-17-33(29)40-34-18-8-4-14-30(34)36/h1-8,11-18H,9-10,19-26H2,(H,37,39)(H,38,40)" 
A1L8R InChIKey         InChI                1.06  AAMSBOZZFRTUFD-UHFFFAOYSA-N                                                                                                                                                                               
A1L8R SMILES_CANONICAL CACTVS               3.385 "C(CNc1c2ccccc2nc3ccccc13)CN4CCN(CCCNc5c6ccccc6nc7ccccc57)CC4"                                                                                                                                            
A1L8R SMILES           CACTVS               3.385 "C(CNc1c2ccccc2nc3ccccc13)CN4CCN(CCCNc5c6ccccc6nc7ccccc57)CC4"                                                                                                                                            
A1L8R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(c3ccccc3n2)NCCCN4CCN(CC4)CCCNc5c6ccccc6nc7c5cccc7"                                                                                                                                          
A1L8R SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(c3ccccc3n2)NCCCN4CCN(CC4)CCCNc5c6ccccc6nc7c5cccc7"                                                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1L8R 
_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        "~{N}-[3-[4-[3-(acridin-9-ylamino)propyl]piperazin-1-yl]propyl]acridin-9-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L8R "Create component" 2025-03-27 PDBJ 
A1L8R "Initial release"  2025-10-08 RCSB 
# 
