data_A1BDS
# 
_chem_comp.id                                    A1BDS 
_chem_comp.name                                  "N~1~-{5-[(N-{4-[(3-aminopropyl)amino]butyl}-beta-alanyl)amino]pentyl}-N~2~-[(1H-indol-3-yl)acetyl]-D-aspartamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H48 N8 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-15 
_chem_comp.pdbx_modified_date                    2024-12-06 
_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                        572.743 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BDS 
_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        9DXR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BDS N1  N1  N 0 1 N N N N N N 188.519 194.419 140.583 19.899  -0.093 0.191  N1  A1BDS 1  
A1BDS N3  N2  N 0 1 N N N N N N 190.653 189.233 149.254 8.821   -0.014 0.493  N3  A1BDS 2  
A1BDS C4  C1  C 0 1 N N N N N N 188.607 192.249 145.920 13.758  0.035  0.807  C4  A1BDS 3  
A1BDS C5  C2  C 0 1 N N N N N N 189.566 191.100 146.152 12.561  -0.139 -0.130 C5  A1BDS 4  
A1BDS C6  C3  C 0 1 N N N N N N 189.414 190.472 147.527 11.264  0.013  0.666  C6  A1BDS 5  
A1BDS C7  C4  C 0 1 N N N N N N 190.506 189.461 147.813 10.067  -0.161 -0.271 C7  A1BDS 6  
A1BDS C8  C5  C 0 1 N N N N N N 190.953 190.478 149.968 7.648   -0.176 -0.376 C8  A1BDS 7  
A1BDS C10 C6  C 0 1 N N N N N N 189.493 189.636 151.719 5.169   -0.182 -0.438 C10 A1BDS 8  
A1BDS C13 C7  C 0 1 N N N N N N 189.797 190.598 156.510 0.261   -0.253 -0.864 C13 A1BDS 9  
A1BDS C15 C8  C 0 1 N N N N N N 190.554 189.284 158.427 -2.236  -0.262 -0.939 C15 A1BDS 10 
A1BDS C17 C9  C 0 1 N N R N N N 188.835 190.797 161.444 -5.920  -0.063 0.082  C17 A1BDS 11 
A1BDS C20 C10 C 0 1 N N N N N N 188.954 192.502 163.291 -8.277  -0.581 -0.256 C20 A1BDS 12 
A1BDS C21 C11 C 0 1 N N N N N N 189.616 192.760 164.636 -9.451  -0.859 -1.159 C21 A1BDS 13 
A1BDS C22 C12 C 0 1 Y N N N N N 190.700 191.745 164.835 -10.649 -1.236 -0.324 C22 A1BDS 14 
A1BDS C24 C13 C 0 1 Y N N N N N 191.807 189.789 165.257 -12.537 -1.118 0.973  C24 A1BDS 15 
A1BDS C26 C14 C 0 1 Y N N N N N 190.884 187.721 165.924 -13.675 0.860  1.700  C26 A1BDS 16 
A1BDS C28 C15 C 0 1 Y N N N N N 189.413 189.598 165.566 -11.716 1.077  0.345  C28 A1BDS 17 
A1BDS O1  O1  O 0 1 N N N N N N 188.746 189.335 150.787 5.317   -0.405 -1.621 O1  A1BDS 18 
A1BDS C23 C16 C 0 1 Y N N N N N 192.040 191.916 164.634 -11.044 -2.479 -0.010 C23 A1BDS 19 
A1BDS C25 C17 C 0 1 Y N N N N N 192.000 188.458 165.609 -13.577 -0.514 1.672  C25 A1BDS 20 
A1BDS N4  N3  N 0 1 N N N N N N 189.173 189.375 152.989 3.928   -0.083 0.079  N4  A1BDS 21 
A1BDS C27 C18 C 0 1 Y N N N N N 189.607 188.279 165.907 -12.745 1.650  1.038  C27 A1BDS 22 
A1BDS O2  O2  O 0 1 N N N N N N 191.069 190.915 160.586 -4.738  -0.443 -1.926 O2  A1BDS 23 
A1BDS C9  C19 C 0 1 N N N N N N 190.815 190.316 151.461 6.372   -0.017 0.454  C9  A1BDS 24 
A1BDS C18 C20 C 0 1 N N N N N N 188.180 189.469 161.844 -5.945  1.328  0.719  C18 A1BDS 25 
A1BDS N2  N4  N 0 1 N N N N N N 188.835 192.883 144.616 15.004  -0.111 0.043  N2  A1BDS 26 
A1BDS C19 C21 C 0 1 N N N N N N 189.106 188.274 161.981 -5.987  2.375  -0.364 C19 A1BDS 27 
A1BDS C3  C22 C 0 1 N N N N N N 188.738 191.944 143.492 16.177  0.050  0.912  C3  A1BDS 28 
A1BDS C2  C23 C 0 1 N N N N N N 189.073 192.611 142.177 17.453  -0.108 0.082  C2  A1BDS 29 
A1BDS C1  C24 C 0 1 N N N N N N 188.189 193.796 141.868 18.674  0.059  0.988  C1  A1BDS 30 
A1BDS O3  O3  O 0 1 N N N N N N 188.811 187.202 161.444 -5.948  2.044  -1.530 O3  A1BDS 31 
A1BDS C11 C25 C 0 1 N N N N N N 189.979 189.715 154.151 2.758   -0.244 -0.788 C11 A1BDS 32 
A1BDS C16 C26 C 0 1 N N N N N N 189.906 190.556 160.384 -4.664  -0.219 -0.736 C16 A1BDS 33 
A1BDS C29 C27 C 0 1 Y N N N N N 190.526 190.381 165.241 -11.598 -0.313 0.303  C29 A1BDS 34 
A1BDS N5  N5  N 0 1 N N N N N N 189.549 189.840 159.316 -3.458  -0.111 -0.145 N5  A1BDS 35 
A1BDS N6  N6  N 0 1 N N N N N N 190.220 188.427 162.682 -6.069  3.680  -0.036 N6  A1BDS 36 
A1BDS C14 C28 C 0 1 N N N N N N 190.059 189.186 157.012 -1.014  -0.094 -0.034 C14 A1BDS 37 
A1BDS C12 C29 C 0 1 N N N N N N 189.223 190.617 155.100 1.483   -0.085 0.042  C12 A1BDS 38 
A1BDS N7  N7  N 0 1 N N N N N N 189.408 191.441 162.613 -7.090  -0.224 -0.785 N7  A1BDS 39 
A1BDS N8  N8  N 0 1 Y N N N N N 192.711 190.752 164.894 -12.172 -2.429 0.763  N8  A1BDS 40 
A1BDS O4  O4  O 0 1 N N N N N N 188.006 193.188 162.901 -8.400  -0.679 0.946  O4  A1BDS 41 
A1BDS H1  H1  H 0 1 N N N N N N 187.910 195.196 140.422 20.721  0.014  0.767  H1  A1BDS 42 
A1BDS H2  H2  H 0 1 N N N N N N 189.467 194.737 140.601 19.908  -0.979 -0.292 H2  A1BDS 43 
A1BDS H4  H4  H 0 1 N N N N N N 189.801 188.851 149.611 8.792   -0.665 1.264  H4  A1BDS 44 
A1BDS H6  H6  H 0 1 N N N N N N 188.749 192.999 146.712 13.724  1.026  1.260  H6  A1BDS 45 
A1BDS H7  H7  H 0 1 N N N N N N 187.576 191.867 145.957 13.720  -0.724 1.589  H7  A1BDS 46 
A1BDS H8  H8  H 0 1 N N N N N N 189.380 190.328 145.391 12.599  0.620  -0.912 H8  A1BDS 47 
A1BDS H9  H9  H 0 1 N N N N N N 190.595 191.475 146.049 12.595  -1.130 -0.583 H9  A1BDS 48 
A1BDS H10 H10 H 0 1 N N N N N N 189.457 191.266 148.287 11.226  -0.745 1.448  H10 A1BDS 49 
A1BDS H11 H11 H 0 1 N N N N N N 188.439 189.966 147.581 11.229  1.004  1.119  H11 A1BDS 50 
A1BDS H12 H12 H 0 1 N N N N N N 190.251 188.510 147.323 10.101  -1.151 -0.724 H12 A1BDS 51 
A1BDS H13 H13 H 0 1 N N N N N N 191.458 189.837 147.410 10.104  0.598  -1.053 H13 A1BDS 52 
A1BDS H14 H14 H 0 1 N N N N N N 191.985 190.781 149.737 7.669   0.583  -1.159 H14 A1BDS 53 
A1BDS H15 H15 H 0 1 N N N N N N 190.257 191.259 149.629 7.665   -1.166 -0.830 H15 A1BDS 54 
A1BDS H16 H16 H 0 1 N N N N N N 190.745 191.155 156.513 0.278   -1.244 -1.318 H16 A1BDS 55 
A1BDS H17 H17 H 0 1 N N N N N N 189.083 191.087 157.189 0.282   0.506  -1.646 H17 A1BDS 56 
A1BDS H18 H18 H 0 1 N N N N N N 190.823 188.278 158.780 -2.219  -1.253 -1.393 H18 A1BDS 57 
A1BDS H19 H19 H 0 1 N N N N N N 191.444 189.930 158.448 -2.215  0.496  -1.722 H19 A1BDS 58 
A1BDS H20 H20 H 0 1 N N N N N N 188.060 191.448 161.013 -5.941  -0.822 0.864  H20 A1BDS 59 
A1BDS H21 H21 H 0 1 N N N N N N 190.048 193.772 164.649 -9.681  0.032  -1.742 H21 A1BDS 60 
A1BDS H22 H22 H 0 1 N N N N N N 188.871 192.669 165.440 -9.205  -1.680 -1.832 H22 A1BDS 61 
A1BDS H23 H23 H 0 1 N N N N N N 190.999 186.681 166.192 -14.484 1.327  2.243  H23 A1BDS 62 
A1BDS H24 H24 H 0 1 N N N N N N 188.419 190.021 165.550 -10.997 1.698  -0.168 H24 A1BDS 63 
A1BDS H25 H25 H 0 1 N N N N N N 192.504 192.838 164.315 -10.545 -3.386 -0.322 H25 A1BDS 64 
A1BDS H26 H26 H 0 1 N N N N N N 192.987 188.021 165.634 -14.306 -1.120 2.190  H26 A1BDS 65 
A1BDS H27 H27 H 0 1 N N N N N N 188.306 188.906 153.155 3.810   0.095  1.025  H27 A1BDS 66 
A1BDS H28 H28 H 0 1 N N N N N N 188.756 187.666 166.166 -12.837 2.725  1.070  H28 A1BDS 67 
A1BDS H29 H29 H 0 1 N N N N N N 191.638 189.699 151.850 6.352   -0.776 1.236  H29 A1BDS 68 
A1BDS H30 H30 H 0 1 N N N N N N 190.833 191.301 151.950 6.355   0.974  0.908  H30 A1BDS 69 
A1BDS H31 H31 H 0 1 N N N N N N 187.683 189.620 162.813 -6.828  1.422  1.351  H31 A1BDS 70 
A1BDS H32 H32 H 0 1 N N N N N N 187.428 189.223 161.080 -5.049  1.466  1.324  H32 A1BDS 71 
A1BDS H33 H33 H 0 1 N N N N N N 189.750 193.287 144.615 15.033  0.539  -0.729 H33 A1BDS 72 
A1BDS H35 H35 H 0 1 N N N N N N 187.711 191.552 143.442 16.160  1.041  1.366  H35 A1BDS 73 
A1BDS H36 H36 H 0 1 N N N N N N 189.439 191.113 143.660 16.156  -0.709 1.695  H36 A1BDS 74 
A1BDS H37 H37 H 0 1 N N N N N N 188.960 191.871 141.371 17.470  -1.099 -0.372 H37 A1BDS 75 
A1BDS H38 H38 H 0 1 N N N N N N 190.117 192.955 142.215 17.473  0.650  -0.701 H38 A1BDS 76 
A1BDS H39 H39 H 0 1 N N N N N N 188.310 194.544 142.665 18.653  -0.699 1.770  H39 A1BDS 77 
A1BDS H40 H40 H 0 1 N N N N N N 187.143 193.458 141.838 18.657  1.050  1.441  H40 A1BDS 78 
A1BDS H41 H41 H 0 1 N N N N N N 190.254 188.790 154.679 2.779   0.515  -1.571 H41 A1BDS 79 
A1BDS H42 H42 H 0 1 N N N N N N 190.891 190.231 153.816 2.776   -1.234 -1.242 H42 A1BDS 80 
A1BDS H43 H43 H 0 1 N N N N N N 188.580 189.685 159.126 -3.398  0.068  0.807  H43 A1BDS 81 
A1BDS H44 H44 H 0 1 N N N N N N 190.853 187.660 162.789 -6.101  3.945  0.897  H44 A1BDS 82 
A1BDS H45 H45 H 0 1 N N N N N N 190.428 189.309 163.104 -6.096  4.354  -0.733 H45 A1BDS 83 
A1BDS H46 H46 H 0 1 N N N N N N 189.129 188.600 156.981 -1.035  -0.853 0.749  H46 A1BDS 84 
A1BDS H47 H47 H 0 1 N N N N N N 190.820 188.701 156.383 -1.032  0.896  0.420  H47 A1BDS 85 
A1BDS H48 H48 H 0 1 N N N N N N 189.266 191.647 154.716 1.465   0.906  0.495  H48 A1BDS 86 
A1BDS H49 H49 H 0 1 N N N N N N 188.175 190.285 155.142 1.462   -0.844 0.824  H49 A1BDS 87 
A1BDS H50 H50 H 0 1 N N N N N N 190.256 191.037 162.958 -7.010  -0.073 -1.740 H50 A1BDS 88 
A1BDS H51 H51 H 0 1 N N N N N N 193.701 190.625 164.829 -12.642 -3.202 1.113  H51 A1BDS 89 
# 
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 
A1BDS N1  C1  SING N N 1  
A1BDS C1  C2  SING N N 2  
A1BDS C2  C3  SING N N 3  
A1BDS C3  N2  SING N N 4  
A1BDS N2  C4  SING N N 5  
A1BDS C4  C5  SING N N 6  
A1BDS C5  C6  SING N N 7  
A1BDS C6  C7  SING N N 8  
A1BDS C7  N3  SING N N 9  
A1BDS N3  C8  SING N N 10 
A1BDS C8  C9  SING N N 11 
A1BDS O1  C10 DOUB N N 12 
A1BDS C9  C10 SING N N 13 
A1BDS C10 N4  SING N N 14 
A1BDS N4  C11 SING N N 15 
A1BDS C11 C12 SING N N 16 
A1BDS C12 C13 SING N N 17 
A1BDS C13 C14 SING N N 18 
A1BDS C14 C15 SING N N 19 
A1BDS C15 N5  SING N N 20 
A1BDS N5  C16 SING N N 21 
A1BDS C16 O2  DOUB N N 22 
A1BDS C16 C17 SING N N 23 
A1BDS O3  C19 DOUB N N 24 
A1BDS C17 C18 SING N N 25 
A1BDS C17 N7  SING N N 26 
A1BDS C18 C19 SING N N 27 
A1BDS C19 N6  SING N N 28 
A1BDS N7  C20 SING N N 29 
A1BDS O4  C20 DOUB N N 30 
A1BDS C20 C21 SING N N 31 
A1BDS C23 C22 DOUB Y N 32 
A1BDS C23 N8  SING Y N 33 
A1BDS C21 C22 SING N N 34 
A1BDS C22 C29 SING Y N 35 
A1BDS N8  C24 SING Y N 36 
A1BDS C29 C24 DOUB Y N 37 
A1BDS C29 C28 SING Y N 38 
A1BDS C24 C25 SING Y N 39 
A1BDS C28 C27 DOUB Y N 40 
A1BDS C25 C26 DOUB Y N 41 
A1BDS C27 C26 SING Y N 42 
A1BDS N1  H1  SING N N 43 
A1BDS N1  H2  SING N N 44 
A1BDS N3  H4  SING N N 45 
A1BDS C4  H6  SING N N 46 
A1BDS C4  H7  SING N N 47 
A1BDS C5  H8  SING N N 48 
A1BDS C5  H9  SING N N 49 
A1BDS C6  H10 SING N N 50 
A1BDS C6  H11 SING N N 51 
A1BDS C7  H12 SING N N 52 
A1BDS C7  H13 SING N N 53 
A1BDS C8  H14 SING N N 54 
A1BDS C8  H15 SING N N 55 
A1BDS C13 H16 SING N N 56 
A1BDS C13 H17 SING N N 57 
A1BDS C15 H18 SING N N 58 
A1BDS C15 H19 SING N N 59 
A1BDS C17 H20 SING N N 60 
A1BDS C21 H21 SING N N 61 
A1BDS C21 H22 SING N N 62 
A1BDS C26 H23 SING N N 63 
A1BDS C28 H24 SING N N 64 
A1BDS C23 H25 SING N N 65 
A1BDS C25 H26 SING N N 66 
A1BDS N4  H27 SING N N 67 
A1BDS C27 H28 SING N N 68 
A1BDS C9  H29 SING N N 69 
A1BDS C9  H30 SING N N 70 
A1BDS C18 H31 SING N N 71 
A1BDS C18 H32 SING N N 72 
A1BDS N2  H33 SING N N 73 
A1BDS C3  H35 SING N N 74 
A1BDS C3  H36 SING N N 75 
A1BDS C2  H37 SING N N 76 
A1BDS C2  H38 SING N N 77 
A1BDS C1  H39 SING N N 78 
A1BDS C1  H40 SING N N 79 
A1BDS C11 H41 SING N N 80 
A1BDS C11 H42 SING N N 81 
A1BDS N5  H43 SING N N 82 
A1BDS N6  H44 SING N N 83 
A1BDS N6  H45 SING N N 84 
A1BDS C14 H46 SING N N 85 
A1BDS C14 H47 SING N N 86 
A1BDS C12 H48 SING N N 87 
A1BDS C12 H49 SING N N 88 
A1BDS N7  H50 SING N N 89 
A1BDS N8  H51 SING N N 90 
# 
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 
A1BDS SMILES           ACDLabs              14.52   "NCCCNCCCCNCCC(=O)NCCCCCNC(=O)C(CC(N)=O)NC(=O)Cc1c[NH]c2ccccc21"                                                                                                                                                                           
A1BDS InChI            InChI                1.06    "InChI=1S/C29H48N8O4/c30-12-8-15-32-13-6-7-14-33-18-11-27(39)34-16-4-1-5-17-35-29(41)25(20-26(31)38)37-28(40)19-22-21-36-24-10-3-2-9-23(22)24/h2-3,9-10,21,25,32-33,36H,1,4-8,11-20,30H2,(H2,31,38)(H,34,39)(H,35,41)(H,37,40)/t25-/m1/s1" 
A1BDS InChIKey         InChI                1.06    ILUCYJIKJBTHOD-RUZDIDTESA-N                                                                                                                                                                                                                
A1BDS SMILES_CANONICAL CACTVS               3.385   "NCCCNCCCCNCCC(=O)NCCCCCNC(=O)[C@@H](CC(N)=O)NC(=O)Cc1c[nH]c2ccccc12"                                                                                                                                                                      
A1BDS SMILES           CACTVS               3.385   "NCCCNCCCCNCCC(=O)NCCCCCNC(=O)[CH](CC(N)=O)NC(=O)Cc1c[nH]c2ccccc12"                                                                                                                                                                        
A1BDS SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)c(c[nH]2)CC(=O)N[C@H](CC(=O)N)C(=O)NCCCCCNC(=O)CCNCCCCNCCCN"                                                                                                                                                                   
A1BDS SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)c(c[nH]2)CC(=O)NC(CC(=O)N)C(=O)NCCCCCNC(=O)CCNCCCCNCCCN"                                                                                                                                                                       
# 
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 
A1BDS "SYSTEMATIC NAME" ACDLabs              14.52   "N~1~-{5-[(N-{4-[(3-aminopropyl)amino]butyl}-beta-alanyl)amino]pentyl}-N~2~-[(1H-indol-3-yl)acetyl]-D-aspartamide"                
A1BDS "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{R})-~{N}-[5-[3-[4-(3-azanylpropylamino)butylamino]propanoylamino]pentyl]-2-[2-(1~{H}-indol-3-yl)ethanoylamino]butanediamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BDS "Create component" 2024-10-15 RCSB 
A1BDS "Initial release"  2024-12-11 RCSB 
# 
