data_A1AAK
# 
_chem_comp.id                                    A1AAK 
_chem_comp.name                                  "muvalaplin " 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C42 H54 N4 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(2S,2'S,2''S)-3,3',3''-[azaniumyltris(methylene-3,1-phenylene)]tris{2-[(3R)-pyrrolidin-1-ium-3-yl]propanoate}" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-12-15 
_chem_comp.pdbx_modified_date                    2024-05-03 
_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                        710.901 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AAK 
_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        8V8Z 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1AAK O1  O1  O 0 1 N N N N N N -7.716  35.717 3.875   -5.933 2.884  -0.717 O1  A1AAK 1   
A1AAK C7  C1  C 0 1 Y N N N N N -11.339 40.468 -0.348  3.507  -3.672 -1.584 C7  A1AAK 2   
A1AAK O2  O2  O 0 1 N N N N N N -9.452  31.080 -5.050  3.976  1.130  -0.198 O2  A1AAK 3   
A1AAK C6  C2  C 0 1 Y N N N N N -10.102 40.424 -0.973  2.259  -3.815 -1.007 C6  A1AAK 4   
A1AAK C1  C3  C 0 1 N N N N N N -10.380 44.178 -4.416  1.695  -3.200 3.935  C1  A1AAK 5   
A1AAK N1  N1  N 0 1 N N N N N N -9.639  35.905 -1.710  -0.168 -0.705 -3.094 N1  A1AAK 6   
A1AAK C5  C4  C 0 1 N N N N N N -9.505  41.655 -1.607  2.115  -4.530 0.312  C5  A1AAK 7   
A1AAK C4  C5  C 0 1 N N S N N N -10.374 42.274 -2.716  2.062  -3.503 1.445  C4  A1AAK 8   
A1AAK C3  C6  C 0 1 N N N N N N -8.922  44.359 -2.573  0.333  -4.811 2.746  C3  A1AAK 9   
A1AAK C2  C7  C 0 1 N N N N N N -9.477  45.396 -4.692  0.761  -3.928 4.933  C2  A1AAK 10  
A1AAK O5  O3  O 0 1 N N N N N N -10.088 40.566 -4.357  4.416  -3.419 1.388  O5  A1AAK 11  
A1AAK C41 C8  C 0 1 N N N N N N -10.917 41.214 -3.678  3.390  -2.800 1.550  C41 A1AAK 12  
A1AAK O4  O4  O 0 1 N N N N N N -12.160 41.066 -3.726  3.435  -1.487 1.822  O4  A1AAK 13  
A1AAK C   C9  C 0 1 N N R N N N -9.530  43.305 -3.484  1.756  -4.216 2.764  C   A1AAK 14  
A1AAK N   N2  N 0 1 N N N N N N -8.598  45.497 -3.488  -0.246 -4.602 4.086  N   A1AAK 15  
A1AAK C11 C10 C 0 1 Y N N N N N -9.416  39.217 -1.011  1.142  -3.302 -1.640 C11 A1AAK 16  
A1AAK C10 C11 C 0 1 Y N N N N N -9.942  38.064 -0.440  1.273  -2.646 -2.850 C10 A1AAK 17  
A1AAK C9  C12 C 0 1 Y N N N N N -11.185 38.132 0.174   2.521  -2.503 -3.427 C9  A1AAK 18  
A1AAK C8  C13 C 0 1 Y N N N N N -11.882 39.329 0.222   3.638  -3.016 -2.794 C8  A1AAK 19  
A1AAK C12 C14 C 0 1 N N N N N N -9.199  36.763 -0.533  0.056  -2.087 -3.540 C12 A1AAK 20  
A1AAK C27 C15 C 0 1 N N N N N N -9.685  36.667 -3.023  0.920  0.175  -3.540 C27 A1AAK 21  
A1AAK C28 C16 C 0 1 Y N N N N N -10.140 35.811 -4.169  0.852  1.479  -2.788 C28 A1AAK 22  
A1AAK C33 C17 C 0 1 Y N N N N N -9.222  35.223 -5.033  1.414  1.582  -1.529 C33 A1AAK 23  
A1AAK C32 C18 C 0 1 Y N N N N N -9.629  34.403 -6.081  1.350  2.778  -0.839 C32 A1AAK 24  
A1AAK C34 C19 C 0 1 N N N N N N -8.615  33.772 -7.003  1.963  2.890  0.533  C34 A1AAK 25  
A1AAK C35 C20 C 0 1 N N S N N N -8.670  32.232 -6.991  3.420  3.338  0.406  C35 A1AAK 26  
A1AAK C37 C21 C 0 1 N N R N N N -7.566  31.678 -7.922  4.029  3.495  1.801  C37 A1AAK 27  
A1AAK C40 C22 C 0 1 N N N N N N -7.824  32.053 -9.379  3.315  4.626  2.573  C40 A1AAK 28  
A1AAK N3  N3  N 0 1 N N N N N N -7.738  30.754 -10.123 4.396  5.290  3.347  N3  A1AAK 29  
A1AAK C39 C23 C 0 1 N N N N N N -6.967  29.794 -9.285  5.552  5.313  2.414  C39 A1AAK 30  
A1AAK C38 C24 C 0 1 N N N N N N -7.409  30.151 -7.842  5.500  3.947  1.696  C38 A1AAK 31  
A1AAK C36 C25 C 0 1 N N N N N N -8.483  31.685 -5.570  4.198  2.305  -0.368 C36 A1AAK 32  
A1AAK O3  O5  O 0 1 N N N N N N -7.378  31.877 -5.017  5.137  2.691  -1.246 O3  A1AAK 33  
A1AAK C31 C26 C 0 1 Y N N N N N -10.986 34.168 -6.248  0.725  3.872  -1.409 C31 A1AAK 34  
A1AAK C30 C27 C 0 1 Y N N N N N -11.912 34.739 -5.393  0.164  3.769  -2.668 C30 A1AAK 35  
A1AAK C29 C28 C 0 1 Y N N N N N -11.489 35.551 -4.355  0.231  2.574  -3.359 C29 A1AAK 36  
A1AAK C13 C29 C 0 1 N N N N N N -8.807  34.646 -1.861  -1.470 -0.207 -3.558 C13 A1AAK 37  
A1AAK C14 C30 C 0 1 Y N N N N N -8.469  33.979 -0.563  -2.566 -0.803 -2.712 C14 A1AAK 38  
A1AAK C19 C31 C 0 1 Y N N N N N -7.243  34.210 0.050   -2.880 -0.238 -1.490 C19 A1AAK 39  
A1AAK C18 C32 C 0 1 Y N N N N N -6.916  33.617 1.262   -3.885 -0.784 -0.713 C18 A1AAK 40  
A1AAK C17 C33 C 0 1 Y N N N N N -7.844  32.782 1.863   -4.576 -1.895 -1.159 C17 A1AAK 41  
A1AAK C16 C34 C 0 1 Y N N N N N -9.073  32.544 1.269   -4.261 -2.461 -2.381 C16 A1AAK 42  
A1AAK C15 C35 C 0 1 Y N N N N N -9.384  33.147 0.063   -3.261 -1.911 -3.160 C15 A1AAK 43  
A1AAK C20 C36 C 0 1 N N N N N N -5.584  33.889 1.913   -4.227 -0.168 0.619  C20 A1AAK 44  
A1AAK C21 C37 C 0 1 N N S N N N -5.734  34.532 3.303   -5.423 0.771  0.454  C21 A1AAK 45  
A1AAK C22 C38 C 0 1 N N N N N N -6.635  35.770 3.248   -5.036 1.927  -0.432 C22 A1AAK 46  
A1AAK O   O6  O 0 1 N N N N N N -6.242  36.751 2.578   -3.918 1.993  -0.885 O   A1AAK 47  
A1AAK C23 C39 C 0 1 N N R N N N -4.343  34.901 3.857   -5.849 1.300  1.825  C23 A1AAK 48  
A1AAK C26 C40 C 0 1 N N N N N N -3.530  33.634 4.148   -6.287 0.140  2.745  C26 A1AAK 49  
A1AAK N2  N4  N 0 1 N N N N N N -3.048  33.815 5.552   -7.457 0.608  3.511  N2  A1AAK 50  
A1AAK C25 C41 C 0 1 N N N N N N -3.157  35.263 5.885   -7.745 2.006  3.124  C25 A1AAK 51  
A1AAK C24 C42 C 0 1 N N N N N N -4.444  35.676 5.182   -7.136 2.157  1.707  C24 A1AAK 52  
A1AAK H21 H2  H 0 1 N N N N N N -11.884 41.399 -0.305  4.380  -4.069 -1.087 H21 A1AAK 53  
A1AAK H13 H3  H 0 1 N N N N N N -11.314 44.485 -3.923  1.258  -2.255 3.610  H13 A1AAK 54  
A1AAK H14 H4  H 0 1 N N N N N N -10.616 43.644 -5.348  2.683  -3.042 4.367  H14 A1AAK 55  
A1AAK H20 H6  H 0 1 N N N N N N -8.532  41.382 -2.042  1.197  -5.117 0.309  H20 A1AAK 56  
A1AAK H19 H7  H 0 1 N N N N N N -9.357  42.411 -0.822  2.969  -5.191 0.461  H19 A1AAK 57  
A1AAK H3  H8  H 0 1 N N N N N N -11.223 42.794 -2.248  1.280  -2.773 1.237  H3  A1AAK 58  
A1AAK H18 H9  H 0 1 N N N N N N -8.011  43.977 -2.089  -0.273 -4.301 1.997  H18 A1AAK 59  
A1AAK H17 H10 H 0 1 N N N N N N -9.643  44.671 -1.803  0.379  -5.877 2.522  H17 A1AAK 60  
A1AAK H16 H11 H 0 1 N N N N N N -8.876  45.235 -5.599  1.323  -4.662 5.511  H16 A1AAK 61  
A1AAK H15 H12 H 0 1 N N N N N N -10.081 46.308 -4.809  0.280  -3.210 5.596  H15 A1AAK 62  
A1AAK H   H14 H 0 1 N N N N N N -8.742  42.795 -4.058  2.498  -4.989 2.964  H   A1AAK 63  
A1AAK H2  H16 H 0 1 N N N N N N -7.638  45.446 -3.765  -0.536 -5.477 4.495  H2  A1AAK 64  
A1AAK H24 H17 H 0 1 N N N N N N -8.452  39.173 -1.495  0.167  -3.414 -1.190 H24 A1AAK 65  
A1AAK H23 H18 H 0 1 N N N N N N -11.612 37.245 0.618   2.624  -1.991 -4.372 H23 A1AAK 66  
A1AAK H22 H19 H 0 1 N N N N N N -12.848 39.373 0.704   4.614  -2.900 -3.242 H22 A1AAK 67  
A1AAK H26 H20 H 0 1 N N N N N N -9.368  36.197 0.395   -0.814 -2.694 -3.291 H26 A1AAK 68  
A1AAK H25 H21 H 0 1 N N N N N N -8.126  36.980 -0.640  0.211  -2.100 -4.619 H25 A1AAK 69  
A1AAK H42 H22 H 0 1 N N N N N N -8.677  37.048 -3.245  1.879  -0.307 -3.345 H42 A1AAK 70  
A1AAK H41 H23 H 0 1 N N N N N N -10.381 37.512 -2.916  0.820  0.365  -4.608 H41 A1AAK 71  
A1AAK H46 H24 H 0 1 N N N N N N -8.168  35.407 -4.887  1.902  0.727  -1.084 H46 A1AAK 72  
A1AAK H47 H25 H 0 1 N N N N N N -7.610  34.090 -6.689  1.407  3.621  1.120  H47 A1AAK 73  
A1AAK H48 H26 H 0 1 N N N N N N -8.807  34.122 -8.028  1.923  1.920  1.029  H48 A1AAK 74  
A1AAK H9  H27 H 0 1 N N N N N N -9.650  31.908 -7.372  3.462  4.293  -0.118 H9  A1AAK 75  
A1AAK H12 H28 H 0 1 N N N N N N -6.611  32.132 -7.618  3.959  2.556  2.352  H12 A1AAK 76  
A1AAK H53 H29 H 0 1 N N N N N N -7.061  32.759 -9.740  2.857  5.330  1.879  H53 A1AAK 77  
A1AAK H54 H30 H 0 1 N N N N N N -8.822  32.501 -9.494  2.564  4.212  3.245  H54 A1AAK 78  
A1AAK H10 H31 H 0 1 N N N N N N -8.657  30.397 -10.290 4.127  6.225  3.613  H10 A1AAK 79  
A1AAK H51 H33 H 0 1 N N N N N N -7.229  28.755 -9.532  5.443  6.125  1.695  H51 A1AAK 80  
A1AAK H52 H34 H 0 1 N N N N N N -5.884  29.939 -9.413  6.485  5.416  2.967  H52 A1AAK 81  
A1AAK H49 H35 H 0 1 N N N N N N -8.361  29.665 -7.584  6.152  3.231  2.197  H49 A1AAK 82  
A1AAK H50 H36 H 0 1 N N N N N N -6.641  29.866 -7.107  5.788  4.057  0.651  H50 A1AAK 83  
A1AAK H45 H38 H 0 1 N N N N N N -11.323 33.533 -7.054  0.676  4.806  -0.870 H45 A1AAK 84  
A1AAK H44 H39 H 0 1 N N N N N N -12.966 34.551 -5.536  -0.325 4.624  -3.112 H44 A1AAK 85  
A1AAK H43 H40 H 0 1 N N N N N N -12.216 35.986 -3.685  -0.207 2.494  -4.343 H43 A1AAK 86  
A1AAK H28 H41 H 0 1 N N N N N N -9.370  33.932 -2.480  -1.495 0.879  -3.473 H28 A1AAK 87  
A1AAK H27 H42 H 0 1 N N N N N N -7.868  34.911 -2.368  -1.619 -0.493 -4.599 H27 A1AAK 88  
A1AAK H32 H43 H 0 1 N N N N N N -6.529  34.865 -0.427  -2.339 0.630  -1.141 H32 A1AAK 89  
A1AAK H31 H44 H 0 1 N N N N N N -7.607  32.311 2.806   -5.361 -2.322 -0.552 H31 A1AAK 90  
A1AAK H30 H45 H 0 1 N N N N N N -9.787  31.889 1.746   -4.801 -3.329 -2.729 H30 A1AAK 91  
A1AAK H29 H46 H 0 1 N N N N N N -10.346 32.968 -0.394  -3.019 -2.349 -4.117 H29 A1AAK 92  
A1AAK H34 H47 H 0 1 N N N N N N -5.042  32.938 2.020   -4.478 -0.956 1.329  H34 A1AAK 93  
A1AAK H33 H48 H 0 1 N N N N N N -5.008  34.569 1.269   -3.371 0.395  0.989  H33 A1AAK 94  
A1AAK H5  H49 H 0 1 N N N N N N -6.193  33.796 3.979   -6.252 0.228  0.001  H5  A1AAK 95  
A1AAK H8  H50 H 0 1 N N N N N N -3.809  35.515 3.117   -5.043 1.872  2.284  H8  A1AAK 96  
A1AAK H39 H51 H 0 1 N N N N N N -4.163  32.738 4.066   -6.560 -0.727 2.144  H39 A1AAK 97  
A1AAK H40 H52 H 0 1 N N N N N N -2.681  33.548 3.453   -5.477 -0.118 3.427  H40 A1AAK 98  
A1AAK H7  H53 H 0 1 N N N N N N -3.613  33.278 6.178   -8.257 0.016  3.346  H7  A1AAK 99  
A1AAK H37 H55 H 0 1 N N N N N N -2.295  35.825 5.496   -8.821 2.178  3.095  H37 A1AAK 100 
A1AAK H38 H56 H 0 1 N N N N N N -3.233  35.415 6.972   -7.269 2.698  3.819  H38 A1AAK 101 
A1AAK H36 H57 H 0 1 N N N N N N -4.475  36.762 5.009   -6.894 3.199  1.496  H36 A1AAK 102 
A1AAK H35 H58 H 0 1 N N N N N N -5.330  35.371 5.758   -7.807 1.753  0.949  H35 A1AAK 103 
A1AAK H56 H60 H 0 1 N N N N N N -12.375 40.388 -4.356  4.311  -1.080 1.879  H56 A1AAK 104 
A1AAK H55 H59 H 0 1 N N N N N N -8.188  36.534 3.763   -5.638 3.605  -1.290 H55 A1AAK 105 
A1AAK H57 H61 H 0 1 N N N N N N -7.388  31.495 -4.147  5.609  1.993  -1.719 H57 A1AAK 106 
# 
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 
A1AAK N3  C40 SING N N 1   
A1AAK N3  C39 SING N N 2   
A1AAK C40 C37 SING N N 3   
A1AAK C39 C38 SING N N 4   
A1AAK C37 C38 SING N N 5   
A1AAK C37 C35 SING N N 6   
A1AAK C34 C35 SING N N 7   
A1AAK C34 C32 SING N N 8   
A1AAK C35 C36 SING N N 9   
A1AAK C31 C32 DOUB Y N 10  
A1AAK C31 C30 SING Y N 11  
A1AAK C32 C33 SING Y N 12  
A1AAK C36 O2  DOUB N N 13  
A1AAK C36 O3  SING N N 14  
A1AAK C30 C29 DOUB Y N 15  
A1AAK C33 C28 DOUB Y N 16  
A1AAK C2  C1  SING N N 17  
A1AAK C2  N   SING N N 18  
A1AAK C1  C   SING N N 19  
A1AAK O5  C41 DOUB N N 20  
A1AAK C29 C28 SING Y N 21  
A1AAK C28 C27 SING N N 22  
A1AAK O4  C41 SING N N 23  
A1AAK C41 C4  SING N N 24  
A1AAK N   C3  SING N N 25  
A1AAK C   C4  SING N N 26  
A1AAK C   C3  SING N N 27  
A1AAK C27 N1  SING N N 28  
A1AAK C4  C5  SING N N 29  
A1AAK C13 N1  SING N N 30  
A1AAK C13 C14 SING N N 31  
A1AAK N1  C12 SING N N 32  
A1AAK C5  C6  SING N N 33  
A1AAK C11 C6  DOUB Y N 34  
A1AAK C11 C10 SING Y N 35  
A1AAK C6  C7  SING Y N 36  
A1AAK C14 C19 DOUB Y N 37  
A1AAK C14 C15 SING Y N 38  
A1AAK C12 C10 SING N N 39  
A1AAK C10 C9  DOUB Y N 40  
A1AAK C7  C8  DOUB Y N 41  
A1AAK C19 C18 SING Y N 42  
A1AAK C15 C16 DOUB Y N 43  
A1AAK C9  C8  SING Y N 44  
A1AAK C18 C17 DOUB Y N 45  
A1AAK C18 C20 SING N N 46  
A1AAK C16 C17 SING Y N 47  
A1AAK C20 C21 SING N N 48  
A1AAK O   C22 DOUB N N 49  
A1AAK C22 C21 SING N N 50  
A1AAK C22 O1  SING N N 51  
A1AAK C21 C23 SING N N 52  
A1AAK C23 C26 SING N N 53  
A1AAK C23 C24 SING N N 54  
A1AAK C26 N2  SING N N 55  
A1AAK C24 C25 SING N N 56  
A1AAK N2  C25 SING N N 57  
A1AAK C7  H21 SING N N 58  
A1AAK C1  H13 SING N N 59  
A1AAK C1  H14 SING N N 60  
A1AAK C5  H20 SING N N 61  
A1AAK C5  H19 SING N N 62  
A1AAK C4  H3  SING N N 63  
A1AAK C3  H18 SING N N 64  
A1AAK C3  H17 SING N N 65  
A1AAK C2  H16 SING N N 66  
A1AAK C2  H15 SING N N 67  
A1AAK C   H   SING N N 68  
A1AAK N   H2  SING N N 69  
A1AAK C11 H24 SING N N 70  
A1AAK C9  H23 SING N N 71  
A1AAK C8  H22 SING N N 72  
A1AAK C12 H26 SING N N 73  
A1AAK C12 H25 SING N N 74  
A1AAK C27 H42 SING N N 75  
A1AAK C27 H41 SING N N 76  
A1AAK C33 H46 SING N N 77  
A1AAK C34 H47 SING N N 78  
A1AAK C34 H48 SING N N 79  
A1AAK C35 H9  SING N N 80  
A1AAK C37 H12 SING N N 81  
A1AAK C40 H53 SING N N 82  
A1AAK C40 H54 SING N N 83  
A1AAK N3  H10 SING N N 84  
A1AAK C39 H51 SING N N 85  
A1AAK C39 H52 SING N N 86  
A1AAK C38 H49 SING N N 87  
A1AAK C38 H50 SING N N 88  
A1AAK C31 H45 SING N N 89  
A1AAK C30 H44 SING N N 90  
A1AAK C29 H43 SING N N 91  
A1AAK C13 H28 SING N N 92  
A1AAK C13 H27 SING N N 93  
A1AAK C19 H32 SING N N 94  
A1AAK C17 H31 SING N N 95  
A1AAK C16 H30 SING N N 96  
A1AAK C15 H29 SING N N 97  
A1AAK C20 H34 SING N N 98  
A1AAK C20 H33 SING N N 99  
A1AAK C21 H5  SING N N 100 
A1AAK C23 H8  SING N N 101 
A1AAK C26 H39 SING N N 102 
A1AAK C26 H40 SING N N 103 
A1AAK N2  H7  SING N N 104 
A1AAK C25 H37 SING N N 105 
A1AAK C25 H38 SING N N 106 
A1AAK C24 H36 SING N N 107 
A1AAK C24 H35 SING N N 108 
A1AAK O4  H56 SING N N 109 
A1AAK O1  H55 SING N N 110 
A1AAK O3  H57 SING N N 111 
# 
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 
A1AAK SMILES           ACDLabs              12.01 "O=C(O)C(Cc1cccc(c1)CN(Cc1cccc(CC(C(=O)O)C2CCNC2)c1)Cc1cc(CC(C2CCNC2)C(=O)O)ccc1)C1CCNC1"                                                                                                                                                                                                    
A1AAK InChI            InChI                1.06  "InChI=1S/C42H54N4O6/c47-40(48)37(34-10-13-43-22-34)19-28-4-1-7-31(16-28)25-46(26-32-8-2-5-29(17-32)20-38(41(49)50)35-11-14-44-23-35)27-33-9-3-6-30(18-33)21-39(42(51)52)36-12-15-45-24-36/h1-9,16-18,34-39,43-45H,10-15,19-27H2,(H,47,48)(H,49,50)(H,51,52)/t34-,35-,36-,37-,38-,39-/m0/s1" 
A1AAK InChIKey         InChI                1.06  BRLGERLDHZRETI-BGBFCPIGSA-N                                                                                                                                                                                                                                                                  
A1AAK SMILES_CANONICAL CACTVS               3.385 "OC(=O)[C@@H](Cc1cccc(CN(Cc2cccc(C[C@@H]([C@H]3CCNC3)C(O)=O)c2)Cc4cccc(C[C@@H]([C@H]5CCNC5)C(O)=O)c4)c1)[C@H]6CCNC6"                                                                                                                                                                         
A1AAK SMILES           CACTVS               3.385 "OC(=O)[CH](Cc1cccc(CN(Cc2cccc(C[CH]([CH]3CCNC3)C(O)=O)c2)Cc4cccc(C[CH]([CH]5CCNC5)C(O)=O)c4)c1)[CH]6CCNC6"                                                                                                                                                                                  
A1AAK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)CN(Cc2cccc(c2)C[C@@H]([C@H]3CCNC3)C(=O)O)Cc4cccc(c4)C[C@@H]([C@H]5CCNC5)C(=O)O)C[C@@H]([C@H]6CCNC6)C(=O)O"                                                                                                                                                                       
A1AAK SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)CN(Cc2cccc(c2)CC(C3CCNC3)C(=O)O)Cc4cccc(c4)CC(C5CCNC5)C(=O)O)CC(C6CCNC6)C(=O)O"                                                                                                                                                                                                  
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1AAK "SYSTEMATIC NAME" ACDLabs              12.01 
;(2S,2'S,2''S)-3,3',3''-[nitrilotris(methylene-3,1-phenylene)]tris{2-[(3R)-pyrrolidin-3-yl]propanoic acid}
;
A1AAK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-3-[3-[[bis[[3-[(2~{S})-3-oxidanyl-3-oxidanylidene-2-[(3~{R})-pyrrolidin-3-yl]propyl]phenyl]methyl]amino]methyl]phenyl]-2-[(3~{R})-pyrrolidin-3-yl]propanoic acid" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1AAK 
_pdbx_chem_comp_synonyms.name         "(2S,2'S,2''S)-3,3',3''-[azaniumyltris(methylene-3,1-phenylene)]tris{2-[(3R)-pyrrolidin-1-ium-3-yl]propanoate}" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         "systematic name" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AAK "Create component" 2023-12-15 RCSB 
A1AAK "Modify charge"    2024-01-12 RCSB 
A1AAK "Initial release"  2024-05-08 RCSB 
# 
