data_PRDCC_001031
# 
_chem_comp.id                                    PRD_001031 
_chem_comp.name                                  "Microcystin-LR (MCLR) bound form" 
_chem_comp.formula                               "C49 H77 N10 O12" 
_chem_comp.formula_weight                        998.195 
_chem_comp.pdbx_release_status                   REF_ONLY 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             ? 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    ? 
_chem_comp.pdbx_initial_date                     ? 
_chem_comp.pdbx_modified_date                    ? 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   ? 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   ? 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_pcm                              ? 
_chem_comp.pdbx_processing_site                  ? 
# 
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.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_comp_id 
_chem_comp_atom.pdbx_residue_numbering 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_polymer_type 
_chem_comp_atom.pdbx_ref_id 
_chem_comp_atom.pdbx_component_id 
_chem_comp_atom.pdbx_ordinal 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
PRD_001031 N1  N1  N 0 1 N N N 52.746 33.654 74.215 5.429   4.553  -0.498 DAL 1 N    polymer 1 1 1   ? ? ? 
PRD_001031 C1  C1  C 0 1 N N R 52.222 32.819 75.339 5.532   3.249  0.161  DAL 1 CA   polymer 1 1 2   ? ? ? 
PRD_001031 C2  C2  C 0 1 N N N 51.060 31.999 74.758 6.684   3.276  1.168  DAL 1 CB   polymer 1 1 3   ? ? ? 
PRD_001031 C3  C3  C 0 1 N N N 51.697 33.508 76.610 5.793   2.183  -0.872 DAL 1 C    polymer 1 1 4   ? ? ? 
PRD_001031 O1  O1  O 0 1 N N N 51.159 32.843 77.506 5.218   2.207  -1.940 DAL 1 O    polymer 1 1 5   ? ? ? 
PRD_001031 N2  N2  N 0 1 N N N 51.826 34.833 76.692 6.683   1.193  -0.590 LEU 2 N    polymer 1 1 6   ? ? ? 
PRD_001031 C4  C4  C 0 1 N N S 51.522 35.607 77.921 6.897   0.176  -1.640 LEU 2 CA   polymer 1 1 7   ? ? ? 
PRD_001031 C5  C5  C 0 1 N N N 50.049 35.615 78.353 6.150   -1.077 -1.263 LEU 2 C    polymer 1 1 8   ? ? ? 
PRD_001031 O2  O2  O 0 1 N N N 49.755 35.657 79.550 6.104   -1.446 -0.109 LEU 2 O    polymer 1 1 9   ? ? ? 
PRD_001031 C6  C6  C 0 1 N N N 51.990 37.057 77.739 8.391   -0.133 -1.757 LEU 2 CB   polymer 1 1 10  ? ? ? 
PRD_001031 C7  C7  C 0 1 N N N 53.507 37.239 77.632 9.149   1.145  -2.123 LEU 2 CG   polymer 1 1 11  ? ? ? 
PRD_001031 C8  C8  C 0 1 N N N 53.864 38.389 76.709 10.654  0.868  -2.104 LEU 2 CD1  polymer 1 1 12  ? ? ? 
PRD_001031 C9  C9  C 0 1 N N N 54.115 37.452 79.008 8.732   1.601  -3.522 LEU 2 CD2  polymer 1 1 13  ? ? ? 
PRD_001031 C10 C10 C 0 1 N N N 47.100 36.961 77.330 4.752   -3.029 -0.290 ACB 3 C    polymer 1 1 14  ? ? ? 
PRD_001031 O3  O3  O 0 1 N N N 46.153 37.313 78.064 5.117   -4.010 0.315  ACB 3 O    polymer 1 1 15  ? ? ? 
PRD_001031 O4  O4  O 0 1 N N N 47.568 37.692 76.418 4.292   -1.961 0.380  ACB 3 OXT  polymer 1 1 16  ? ? ? 
PRD_001031 C11 C11 C 0 1 N N R 47.690 35.595 77.583 4.812   -3.007 -1.796 ACB 3 CA   polymer 1 1 17  ? ? ? 
PRD_001031 N3  N3  N 0 1 N N N 49.149 35.600 77.368 5.525   -1.790 -2.246 ACB 3 N    polymer 1 1 18  ? ? ? 
PRD_001031 C12 C12 C 0 1 N N S 47.027 34.549 76.678 3.392   -2.981 -2.366 ACB 3 CB   polymer 1 1 19  ? ? ? 
PRD_001031 C13 C13 C 0 1 N N N 47.331 34.814 75.211 2.400   -3.205 -1.254 ACB 3 CG   polymer 1 1 20  ? ? ? 
PRD_001031 O5  O5  O 0 1 N N N ?      ?      ?      2.729   -3.064 -0.095 ACB 3 OD1  polymer 1 1 21  ? ? ? 
PRD_001031 C14 C14 C 0 1 N N N 47.428 33.129 77.084 3.129   -1.623 -3.019 ACB 3 C4   polymer 1 1 22  ? ? ? 
PRD_001031 N4  N4  N 0 1 N N N 46.133 34.868 74.629 1.123   -3.569 -1.575 ARG 4 N    polymer 1 1 23  ? ? ? 
PRD_001031 C15 C15 C 0 1 N N S 46.002 34.781 73.166 0.210   -3.768 -0.428 ARG 4 CA   polymer 1 1 24  ? ? ? 
PRD_001031 C16 C16 C 0 1 N N N 45.533 36.145 72.633 -0.770  -2.624 -0.389 ARG 4 C    polymer 1 1 25  ? ? ? 
PRD_001031 O6  O6  O 0 1 N N N 45.636 36.419 71.440 -0.944  -1.930 -1.368 ARG 4 O    polymer 1 1 26  ? ? ? 
PRD_001031 C17 C17 C 0 1 N N N 45.069 33.632 72.713 1.016   -3.797 0.872  ARG 4 CB   polymer 1 1 27  ? ? ? 
PRD_001031 C18 C18 C 0 1 N N N 45.688 32.232 72.791 1.997   -4.971 0.837  ARG 4 CG   polymer 1 1 28  ? ? ? 
PRD_001031 C19 C19 C 0 1 N N N 44.942 31.166 71.976 2.789   -5.013 2.146  ARG 4 CD   polymer 1 1 29  ? ? ? 
PRD_001031 N5  N5  N 0 1 N N N 43.479 31.187 72.143 3.806   -6.064 2.067  ARG 4 NE   polymer 1 1 30  ? ? ? 
PRD_001031 C20 C20 C 0 1 N N N 42.808 30.744 73.211 4.641   -6.289 3.128  ARG 4 CZ   polymer 1 1 31  ? ? ? 
PRD_001031 N6  N6  N 0 1 N N N 43.447 30.238 74.260 4.528   -5.552 4.232  ARG 4 NH1  polymer 1 1 32  ? ? ? 
PRD_001031 N7  N7  N 1 1 N N N 41.479 30.817 73.240 5.566   -7.244 3.056  ARG 4 NH2  polymer 1 1 33  ? ? ? 
PRD_001031 C21 C21 C 0 1 N N N 35.314 40.569 73.146 -8.043  0.699  -2.129 1ZN 5 C1   polymer 1 1 34  ? ? ? 
PRD_001031 O7  O7  O 0 1 N N N 36.205 40.962 74.164 -8.988  -0.364 -2.263 1ZN 5 O1   polymer 1 1 35  ? ? ? 
PRD_001031 C22 C22 C 0 1 N N S 37.564 40.746 73.716 -9.192  -1.116 -1.065 1ZN 5 C2   polymer 1 1 36  ? ? ? 
PRD_001031 C23 C23 C 0 1 N N N 38.462 41.944 73.932 -10.654 -1.562 -0.986 1ZN 5 C3   polymer 1 1 37  ? ? ? 
PRD_001031 C24 C24 C 0 1 Y N N 37.917 43.104 73.337 -11.542 -0.352 -0.853 1ZN 5 C4   polymer 1 1 38  ? ? ? 
PRD_001031 C25 C25 C 0 1 Y N N 37.668 44.236 74.128 -12.035 0.271  -1.985 1ZN 5 C5   polymer 1 1 39  ? ? ? 
PRD_001031 C26 C26 C 0 1 Y N N 37.159 45.396 73.546 -12.849 1.381  -1.863 1ZN 5 C6   polymer 1 1 40  ? ? ? 
PRD_001031 C27 C27 C 0 1 Y N N 36.904 45.432 72.175 -13.171 1.868  -0.610 1ZN 5 C7   polymer 1 1 41  ? ? ? 
PRD_001031 C28 C28 C 0 1 Y N N 37.159 44.319 71.384 -12.679 1.245  0.521  1ZN 5 C8   polymer 1 1 42  ? ? ? 
PRD_001031 C29 C29 C 0 1 Y N N 37.670 43.165 71.960 -11.868 0.132  0.400  1ZN 5 C9   polymer 1 1 43  ? ? ? 
PRD_001031 C30 C30 C 0 1 N N S 38.215 39.643 74.535 -8.283  -2.347 -1.074 1ZN 5 C10  polymer 1 1 44  ? ? ? 
PRD_001031 C31 C31 C 0 1 N N N 37.433 38.343 74.459 -8.634  -3.231 -2.272 1ZN 5 C11  polymer 1 1 45  ? ? ? 
PRD_001031 C32 C32 C 0 1 N N N 39.578 39.428 73.913 -6.845  -1.908 -1.177 1ZN 5 C12  polymer 1 1 46  ? ? ? 
PRD_001031 C33 C33 C 0 1 N N N 40.821 39.134 74.740 -6.021  -2.087 -0.151 1ZN 5 C13  polymer 1 1 47  ? ? ? 
PRD_001031 C34 C34 C 0 1 N N N 40.755 38.962 76.235 -6.499  -2.808 1.083  1ZN 5 C14  polymer 1 1 48  ? ? ? 
PRD_001031 C35 C35 C 0 1 N N N 42.091 38.876 73.912 -4.641  -1.582 -0.219 1ZN 5 C15  polymer 1 1 49  ? ? ? 
PRD_001031 C36 C36 C 0 1 N N N 43.446 38.547 74.520 -3.816  -1.762 0.807  1ZN 5 C16  polymer 1 1 50  ? ? ? 
PRD_001031 C37 C37 C 0 1 N N S 44.641 38.419 73.576 -2.402  -1.245 0.737  1ZN 5 CA   polymer 1 1 51  ? ? ? 
PRD_001031 N8  N8  N 0 1 N N N 45.057 37.007 73.531 -1.459  -2.380 0.760  1ZN 5 N    polymer 1 1 52  ? ? ? 
PRD_001031 C38 C38 C 0 1 N N S 45.791 39.364 74.018 -2.125  -0.347 1.944  1ZN 5 C18  polymer 1 1 53  ? ? ? 
PRD_001031 C39 C39 C 0 1 N N N 45.308 40.800 74.146 -3.359  -0.309 2.847  1ZN 5 C19  polymer 1 1 54  ? ? ? 
PRD_001031 C40 C40 C 0 1 N N N 46.930 39.339 72.980 -1.806  1.048  1.470  1ZN 5 C    polymer 1 1 55  ? ? ? 
PRD_001031 O8  O8  O 0 1 N N N 46.766 39.878 71.887 -1.471  1.245  0.322  1ZN 5 O    polymer 1 1 56  ? ? ? 
PRD_001031 N9  N9  N 0 1 N N N 47.949 38.522 73.239 -1.899  2.083  2.349  FGA 6 N    polymer 1 1 57  ? ? ? 
PRD_001031 C41 C41 C 0 1 N N R 49.203 38.524 72.456 -1.577  3.426  1.827  FGA 6 CA   polymer 1 1 58  ? ? ? 
PRD_001031 C42 C42 C 0 1 N N N 49.744 39.923 72.192 -2.771  4.331  1.992  FGA 6 C    polymer 1 1 59  ? ? ? 
PRD_001031 O9  O9  O 0 1 N N N 50.375 40.556 73.073 -3.635  4.052  2.789  FGA 6 O    polymer 1 1 60  ? ? ? 
PRD_001031 C43 C43 C 0 1 N N N 50.191 37.624 73.219 -0.392  3.991  2.613  FGA 6 CB   polymer 1 1 61  ? ? ? 
PRD_001031 C44 C44 C 0 1 N N N 51.588 37.546 72.613 0.825   4.100  1.692  FGA 6 CG   polymer 1 1 62  ? ? ? 
PRD_001031 C45 C45 C 0 1 N N N 52.420 36.438 73.272 1.041   5.542  1.313  FGA 6 CD   polymer 1 1 63  ? ? ? 
PRD_001031 O10 O10 O 0 1 N N N ?      ?      ?      0.183   6.372  1.527  FGA 6 OE1  polymer 1 1 64  ? ? ? 
PRD_001031 O11 O11 O 0 1 N N N 49.534 40.437 71.075 -2.873  5.447  1.253  FGA 6 OXT  polymer 1 1 65  ? ? ? 
PRD_001031 N10 N10 N 0 1 N N N 53.138 35.729 72.380 2.230   5.905  0.738  MAA 7 N    polymer 1 1 66  ? ? ? 
PRD_001031 C46 C46 C 0 1 N N N 52.243 35.031 71.431 2.517   7.286  0.343  MAA 7 CM   polymer 1 1 67  ? ? ? 
PRD_001031 C47 C47 C 0 1 N N S 54.303 34.938 72.846 3.192   4.800  0.525  MAA 7 CA   polymer 1 1 68  ? ? ? 
PRD_001031 C48 C48 C 0 1 N N N 55.520 35.837 73.105 2.490   3.637  -0.179 MAA 7 CB   polymer 1 1 69  ? ? ? 
PRD_001031 C49 C49 C 0 1 N N N 54.002 34.140 74.111 4.322   5.305  -0.334 MAA 7 C    polymer 1 1 70  ? ? ? 
PRD_001031 O12 O12 O 0 1 N N N 54.884 33.999 74.988 4.236   6.386  -0.877 MAA 7 O    polymer 1 1 71  ? ? ? 
PRD_001031 H1  H1  H 0 1 N N N 52.110 33.872 73.475 6.159   4.877  -1.049 DAL 1 H    polymer 1 1 72  ? ? ? 
PRD_001031 H2  H2  H 0 1 N N N 53.011 32.115 75.642 4.600   3.030  0.681  DAL 1 HA   polymer 1 1 73  ? ? ? 
PRD_001031 H3  H3  H 0 1 N N N 50.632 31.361 75.545 6.495   4.046  1.915  DAL 1 HB1  polymer 1 1 74  ? ? ? 
PRD_001031 H4  H4  H 0 1 N N N 50.285 32.680 74.377 6.760   2.305  1.658  DAL 1 HB2  polymer 1 1 75  ? ? ? 
PRD_001031 H5  H5  H 0 1 N N N 51.431 31.369 73.936 7.616   3.494  0.647  DAL 1 HB3  polymer 1 1 76  ? ? ? 
PRD_001031 H6  H6  H 0 1 N N N 52.144 35.330 75.884 7.153   1.156  0.257  LEU 2 H    polymer 1 1 77  ? ? ? 
PRD_001031 H7  H7  H 0 1 N N N 52.105 35.175 78.748 6.524   0.551  -2.593 LEU 2 HA   polymer 1 1 78  ? ? ? 
PRD_001031 H8  H8  H 0 1 N N N 51.533 37.450 76.819 8.759   -0.513 -0.804 LEU 2 HB2  polymer 1 1 79  ? ? ? 
PRD_001031 H9  H9  H 0 1 N N N 51.636 37.641 78.602 8.547   -0.883 -2.532 LEU 2 HB3  polymer 1 1 80  ? ? ? 
PRD_001031 H10 H10 H 0 1 N N N 53.931 36.316 77.210 8.914   1.926  -1.401 LEU 2 HG   polymer 1 1 81  ? ? ? 
PRD_001031 H11 H11 H 0 0 N N N 54.958 38.491 76.656 11.196  1.797  -2.278 LEU 2 HD11 polymer 1 1 82  ? ? ? 
PRD_001031 H12 H12 H 0 0 N N N 53.465 38.189 75.704 10.936  0.459  -1.134 LEU 2 HD12 polymer 1 1 83  ? ? ? 
PRD_001031 H13 H13 H 0 0 N N N 53.428 39.321 77.098 10.901  0.150  -2.887 LEU 2 HD13 polymer 1 1 84  ? ? ? 
PRD_001031 H14 H14 H 0 0 N N N 55.203 37.581 78.913 7.660   1.799  -3.536 LEU 2 HD21 polymer 1 1 85  ? ? ? 
PRD_001031 H15 H15 H 0 0 N N N 53.678 38.352 79.466 9.272   2.511  -3.783 LEU 2 HD22 polymer 1 1 86  ? ? ? 
PRD_001031 H16 H16 H 0 0 N N N 53.903 36.578 79.642 8.967   0.820  -4.245 LEU 2 HD23 polymer 1 1 87  ? ? ? 
PRD_001031 H17 H17 H 0 1 N N N 47.092 38.514 76.395 4.206   -2.047 1.339  ACB 3 HXT  polymer 1 1 88  ? ? ? 
PRD_001031 H18 H18 H 0 1 N N N 47.487 35.319 78.628 5.337   -3.892 -2.154 ACB 3 HA   polymer 1 1 89  ? ? ? 
PRD_001031 H19 H19 H 0 1 N N N 49.484 35.592 76.426 5.547   -1.518 -3.177 ACB 3 H    polymer 1 1 90  ? ? ? 
PRD_001031 H20 H20 H 0 1 N N N 45.939 34.637 76.814 3.286   -3.769 -3.111 ACB 3 HB3  polymer 1 1 91  ? ? ? 
PRD_001031 H21 H21 H 0 1 N N N 46.937 32.404 76.418 3.847   -1.461 -3.823 ACB 3 H41  polymer 1 1 92  ? ? ? 
PRD_001031 H22 H22 H 0 1 N N N 48.520 33.019 77.004 2.118   -1.605 -3.425 ACB 3 H42  polymer 1 1 93  ? ? ? 
PRD_001031 H23 H23 H 0 1 N N N 47.115 32.943 78.122 3.235   -0.835 -2.273 ACB 3 H43  polymer 1 1 94  ? ? ? 
PRD_001031 H24 H24 H 0 1 N N N 45.314 34.969 75.193 0.835   -3.689 -2.493 ARG 4 H    polymer 1 1 95  ? ? ? 
PRD_001031 H25 H25 H 0 1 N N N 46.997 34.584 72.741 -0.329  -4.707 -0.548 ARG 4 HA   polymer 1 1 96  ? ? ? 
PRD_001031 H26 H26 H 0 1 N N N 44.174 33.646 73.352 1.570   -2.864 0.977  ARG 4 HB2  polymer 1 1 97  ? ? ? 
PRD_001031 H27 H27 H 0 1 N N N 44.777 33.819 71.669 0.338   -3.915 1.718  ARG 4 HB3  polymer 1 1 98  ? ? ? 
PRD_001031 H28 H28 H 0 1 N N N 46.721 32.291 72.418 1.444   -5.903 0.717  ARG 4 HG2  polymer 1 1 99  ? ? ? 
PRD_001031 H29 H29 H 0 1 N N N 45.696 31.917 73.845 2.684   -4.846 0.001  ARG 4 HG3  polymer 1 1 100 ? ? ? 
PRD_001031 H30 H30 H 0 1 N N N 45.169 31.325 70.912 3.273   -4.050 2.309  ARG 4 HD2  polymer 1 1 101 ? ? ? 
PRD_001031 H31 H31 H 0 1 N N N 45.310 30.176 72.285 2.112   -5.224 2.974  ARG 4 HD3  polymer 1 1 102 ? ? ? 
PRD_001031 H32 H32 H 0 1 N N N 42.940 31.566 71.391 3.888   -6.601 1.263  ARG 4 HE   polymer 1 1 103 ? ? ? 
PRD_001031 H33 H33 H 0 0 N N N 42.930 29.919 75.054 3.854   -4.857 4.284  ARG 4 HH11 polymer 1 1 104 ? ? ? 
PRD_001031 H34 H34 H 0 0 N N N 44.445 30.176 74.255 5.120   -5.712 4.984  ARG 4 HH12 polymer 1 1 105 ? ? ? 
PRD_001031 H35 H35 H 0 0 N N N 40.978 30.494 74.043 5.648   -7.781 2.252  ARG 4 HH21 polymer 1 1 106 ? ? ? 
PRD_001031 H36 H36 H 0 0 N N N 40.982 31.195 72.459 6.158   -7.404 3.808  ARG 4 HH22 polymer 1 1 107 ? ? ? 
PRD_001031 H37 H37 H 0 1 N N N 34.279 40.731 73.481 -8.329  1.335  -1.291 1ZN 5 H1   polymer 1 1 108 ? ? ? 
PRD_001031 H38 H38 H 0 1 N N N 35.504 41.166 72.242 -7.052  0.283  -1.947 1ZN 5 H29  polymer 1 1 109 ? ? ? 
PRD_001031 H39 H39 H 0 1 N N N 35.463 39.503 72.920 -8.027  1.289  -3.045 1ZN 5 H3   polymer 1 1 110 ? ? ? 
PRD_001031 H40 H40 H 0 1 N N N 37.577 40.466 72.652 -8.955  -0.495 -0.202 1ZN 5 H4   polymer 1 1 111 ? ? ? 
PRD_001031 H41 H41 H 0 1 N N N 38.578 42.115 75.012 -10.917 -2.108 -1.891 1ZN 5 H5   polymer 1 1 112 ? ? ? 
PRD_001031 H42 H42 H 0 1 N N N 39.446 41.740 73.485 -10.790 -2.209 -0.119 1ZN 5 H6   polymer 1 1 113 ? ? ? 
PRD_001031 H43 H43 H 0 1 N N N 37.871 44.209 75.188 -11.783 -0.110 -2.964 1ZN 5 H7   polymer 1 1 114 ? ? ? 
PRD_001031 H44 H44 H 0 1 N N N 36.962 46.266 74.156 -13.234 1.868  -2.747 1ZN 5 H8   polymer 1 1 115 ? ? ? 
PRD_001031 H45 H45 H 0 1 N N N 36.506 46.330 71.726 -13.807 2.736  -0.516 1ZN 5 H9   polymer 1 1 116 ? ? ? 
PRD_001031 H46 H46 H 0 1 N N N 36.960 44.352 70.323 -12.931 1.626  1.500  1ZN 5 H10  polymer 1 1 117 ? ? ? 
PRD_001031 H47 H47 H 0 1 N N N 37.879 42.305 71.340 -11.487 -0.357 1.284  1ZN 5 H11  polymer 1 1 118 ? ? ? 
PRD_001031 H48 H48 H 0 1 N N N 38.321 39.961 75.583 -8.426  -2.910 -0.152 1ZN 5 H12  polymer 1 1 119 ? ? ? 
PRD_001031 H49 H49 H 0 1 N N N 37.938 37.575 75.064 -8.491  -2.668 -3.194 1ZN 5 H13  polymer 1 1 120 ? ? ? 
PRD_001031 H50 H50 H 0 1 N N N 36.416 38.504 74.845 -7.986  -4.108 -2.278 1ZN 5 H14  polymer 1 1 121 ? ? ? 
PRD_001031 H51 H51 H 0 1 N N N 37.379 38.008 73.413 -9.674  -3.548 -2.197 1ZN 5 H15  polymer 1 1 122 ? ? ? 
PRD_001031 H52 H52 H 0 1 N N N 39.672 39.486 72.839 -6.485  -1.448 -2.086 1ZN 5 H16  polymer 1 1 123 ? ? ? 
PRD_001031 H53 H53 H 0 1 N N N 41.763 38.758 76.626 -6.390  -3.883 0.941  1ZN 5 H17  polymer 1 1 124 ? ? ? 
PRD_001031 H54 H54 H 0 1 N N N 40.364 39.882 76.693 -5.905  -2.493 1.941  1ZN 5 H18  polymer 1 1 125 ? ? ? 
PRD_001031 H55 H55 H 0 1 N N N 40.090 38.120 76.478 -7.548  -2.570 1.259  1ZN 5 H19  polymer 1 1 126 ? ? ? 
PRD_001031 H56 H56 H 0 1 N N N 42.017 38.932 72.836 -4.298  -1.066 -1.104 1ZN 5 H20  polymer 1 1 127 ? ? ? 
PRD_001031 H57 H57 H 0 1 N N N 43.560 38.408 75.585 -4.159  -2.278 1.691  1ZN 5 H21  polymer 1 1 128 ? ? ? 
PRD_001031 H58 H58 H 0 1 N N N 44.318 38.727 72.571 -2.267  -0.675 -0.183 1ZN 5 HA   polymer 1 1 129 ? ? ? 
PRD_001031 H59 H59 H 0 1 N N N 44.953 36.573 74.426 -1.335  -2.924 1.553  1ZN 5 H    polymer 1 1 130 ? ? ? 
PRD_001031 H60 H60 H 0 1 N N N 46.181 39.023 74.988 -1.277  -0.742 2.504  1ZN 5 H25  polymer 1 1 131 ? ? ? 
PRD_001031 H61 H61 H 0 1 N N N 46.144 41.442 74.460 -3.590  -1.318 3.190  1ZN 5 H26  polymer 1 1 132 ? ? ? 
PRD_001031 H62 H62 H 0 1 N N N 44.925 41.146 73.175 -3.162  0.331  3.707  1ZN 5 H27  polymer 1 1 133 ? ? ? 
PRD_001031 H63 H63 H 0 1 N N N 44.505 40.851 74.896 -4.207  0.087  2.287  1ZN 5 H28  polymer 1 1 134 ? ? ? 
PRD_001031 H64 H64 H 0 1 N N N 47.862 37.877 73.998 -2.164  1.946  3.272  FGA 6 H    polymer 1 1 135 ? ? ? 
PRD_001031 H65 H65 H 0 1 N N N 49.005 38.051 71.483 -1.316  3.354  0.771  FGA 6 HA   polymer 1 1 136 ? ? ? 
PRD_001031 H66 H66 H 0 1 N N N 50.284 38.011 74.244 -0.648  4.980  2.994  FGA 6 HB2  polymer 1 1 137 ? ? ? 
PRD_001031 H67 H67 H 0 1 N N N 49.774 36.607 73.248 -0.160  3.329  3.446  FGA 6 HB3  polymer 1 1 138 ? ? ? 
PRD_001031 H68 H68 H 0 1 N N N 51.501 37.337 71.537 1.707   3.724  2.211  FGA 6 HG2  polymer 1 1 139 ? ? ? 
PRD_001031 H69 H69 H 0 1 N N N 52.096 38.511 72.759 0.654   3.509  0.792  FGA 6 HG3  polymer 1 1 140 ? ? ? 
PRD_001031 H70 H70 H 0 1 N N N 49.914 41.307 71.050 -3.657  5.997  1.394  FGA 6 HXT  polymer 1 1 141 ? ? ? 
PRD_001031 H71 H71 H 0 1 N N N 51.416 35.698 71.148 1.711   7.936  0.681  MAA 7 HM1  polymer 1 1 142 ? ? ? 
PRD_001031 H72 H72 H 0 1 N N N 52.810 34.749 70.532 3.456   7.606  0.796  MAA 7 HM2  polymer 1 1 143 ? ? ? 
PRD_001031 H73 H73 H 0 1 N N N 51.837 34.126 71.907 2.600   7.344  -0.742 MAA 7 HM3  polymer 1 1 144 ? ? ? 
PRD_001031 H74 H74 H 0 1 N N N 54.576 34.224 72.055 3.583   4.466  1.486  MAA 7 HA   polymer 1 1 145 ? ? ? 
PRD_001031 H75 H75 H 0 1 N N N 56.365 35.222 73.448 1.679   4.023  -0.797 MAA 7 HB1  polymer 1 1 146 ? ? ? 
PRD_001031 H76 H76 H 0 1 N N N 55.798 36.355 72.175 3.207   3.109  -0.808 MAA 7 HB2  polymer 1 1 147 ? ? ? 
PRD_001031 H77 H77 H 0 1 N N N 55.270 36.579 73.877 2.085   2.952  0.566  MAA 7 HB3  polymer 1 1 148 ? ? ? 
# 
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 
PRD_001031 N1  C1  SING N N 1   
PRD_001031 N1  H1  SING N N 2   
PRD_001031 C1  C2  SING N N 3   
PRD_001031 C1  C3  SING N N 4   
PRD_001031 C1  H2  SING N N 5   
PRD_001031 C2  H3  SING N N 6   
PRD_001031 C2  H4  SING N N 7   
PRD_001031 C2  H5  SING N N 8   
PRD_001031 C3  O1  DOUB N N 9   
PRD_001031 N2  C4  SING N N 10  
PRD_001031 N2  H6  SING N N 11  
PRD_001031 C4  C5  SING N N 12  
PRD_001031 C4  C6  SING N N 13  
PRD_001031 C4  H7  SING N N 14  
PRD_001031 C5  O2  DOUB N N 15  
PRD_001031 C6  C7  SING N N 16  
PRD_001031 C6  H8  SING N N 17  
PRD_001031 C6  H9  SING N N 18  
PRD_001031 C7  C8  SING N N 19  
PRD_001031 C7  C9  SING N N 20  
PRD_001031 C7  H10 SING N N 21  
PRD_001031 C8  H11 SING N N 22  
PRD_001031 C8  H12 SING N N 23  
PRD_001031 C8  H13 SING N N 24  
PRD_001031 C9  H14 SING N N 25  
PRD_001031 C9  H15 SING N N 26  
PRD_001031 C9  H16 SING N N 27  
PRD_001031 C10 O3  DOUB N N 28  
PRD_001031 C10 O4  SING N N 29  
PRD_001031 C10 C11 SING N N 30  
PRD_001031 O4  H17 SING N N 31  
PRD_001031 C11 N3  SING N N 32  
PRD_001031 C11 C12 SING N N 33  
PRD_001031 C11 H18 SING N N 34  
PRD_001031 N3  H19 SING N N 35  
PRD_001031 C12 C13 SING N N 36  
PRD_001031 C12 C14 SING N N 37  
PRD_001031 C12 H20 SING N N 38  
PRD_001031 C13 O5  DOUB N N 39  
PRD_001031 C14 H21 SING N N 40  
PRD_001031 C14 H22 SING N N 41  
PRD_001031 C14 H23 SING N N 42  
PRD_001031 N4  C15 SING N N 43  
PRD_001031 N4  H24 SING N N 44  
PRD_001031 C15 C16 SING N N 45  
PRD_001031 C15 C17 SING N N 46  
PRD_001031 C15 H25 SING N N 47  
PRD_001031 C16 O6  DOUB N N 48  
PRD_001031 C17 C18 SING N N 49  
PRD_001031 C17 H26 SING N N 50  
PRD_001031 C17 H27 SING N N 51  
PRD_001031 C18 C19 SING N N 52  
PRD_001031 C18 H28 SING N N 53  
PRD_001031 C18 H29 SING N N 54  
PRD_001031 C19 N5  SING N N 55  
PRD_001031 C19 H30 SING N N 56  
PRD_001031 C19 H31 SING N N 57  
PRD_001031 N5  C20 SING N N 58  
PRD_001031 N5  H32 SING N N 59  
PRD_001031 C20 N6  SING N N 60  
PRD_001031 C20 N7  DOUB N N 61  
PRD_001031 N6  H33 SING N N 62  
PRD_001031 N6  H34 SING N N 63  
PRD_001031 N7  H35 SING N N 64  
PRD_001031 N7  H36 SING N N 65  
PRD_001031 C21 O7  SING N N 66  
PRD_001031 O7  C22 SING N N 67  
PRD_001031 C22 C23 SING N N 68  
PRD_001031 C23 C24 SING N N 69  
PRD_001031 C24 C25 DOUB Y N 70  
PRD_001031 C25 C26 SING Y N 71  
PRD_001031 C26 C27 DOUB Y N 72  
PRD_001031 C27 C28 SING Y N 73  
PRD_001031 C28 C29 DOUB Y N 74  
PRD_001031 C24 C29 SING Y N 75  
PRD_001031 C22 C30 SING N N 76  
PRD_001031 C30 C31 SING N N 77  
PRD_001031 C30 C32 SING N N 78  
PRD_001031 C32 C33 DOUB N N 79  
PRD_001031 C33 C34 SING N N 80  
PRD_001031 C33 C35 SING N N 81  
PRD_001031 C35 C36 DOUB N N 82  
PRD_001031 C36 C37 SING N N 83  
PRD_001031 C37 N8  SING N N 84  
PRD_001031 C37 C38 SING N N 85  
PRD_001031 C38 C39 SING N N 86  
PRD_001031 C38 C40 SING N N 87  
PRD_001031 C40 O8  DOUB N N 88  
PRD_001031 C21 H37 SING N N 89  
PRD_001031 C21 H38 SING N N 90  
PRD_001031 C21 H39 SING N N 91  
PRD_001031 C22 H40 SING N N 92  
PRD_001031 C23 H41 SING N E 93  
PRD_001031 C23 H42 SING N N 94  
PRD_001031 C25 H43 SING N N 95  
PRD_001031 C26 H44 SING N N 96  
PRD_001031 C27 H45 SING N N 97  
PRD_001031 C28 H46 SING N N 98  
PRD_001031 C29 H47 SING N N 99  
PRD_001031 C30 H48 SING N E 100 
PRD_001031 C31 H49 SING N N 101 
PRD_001031 C31 H50 SING N N 102 
PRD_001031 C31 H51 SING N N 103 
PRD_001031 C32 H52 SING N N 104 
PRD_001031 C34 H53 SING N N 105 
PRD_001031 C34 H54 SING N N 106 
PRD_001031 C34 H55 SING N N 107 
PRD_001031 C35 H56 SING N N 108 
PRD_001031 C36 H57 SING N N 109 
PRD_001031 C37 H58 SING N N 110 
PRD_001031 N8  H59 SING N N 111 
PRD_001031 C38 H60 SING N N 112 
PRD_001031 C39 H61 SING N N 113 
PRD_001031 C39 H62 SING N N 114 
PRD_001031 C39 H63 SING N N 115 
PRD_001031 N9  C41 SING N N 116 
PRD_001031 N9  H64 SING N N 117 
PRD_001031 C41 C42 SING N N 118 
PRD_001031 C41 C43 SING N N 119 
PRD_001031 C41 H65 SING N N 120 
PRD_001031 C42 O9  DOUB N N 121 
PRD_001031 C42 O11 SING N N 122 
PRD_001031 C43 C44 SING N N 123 
PRD_001031 C43 H66 SING N N 124 
PRD_001031 C43 H67 SING N N 125 
PRD_001031 C44 C45 SING N N 126 
PRD_001031 C44 H68 SING N N 127 
PRD_001031 C44 H69 SING N N 128 
PRD_001031 C45 O10 DOUB N N 129 
PRD_001031 O11 H70 SING N N 130 
PRD_001031 N10 C46 SING N N 131 
PRD_001031 N10 C47 SING N N 132 
PRD_001031 C46 H71 SING N N 133 
PRD_001031 C46 H72 SING N N 134 
PRD_001031 C46 H73 SING N N 135 
PRD_001031 C47 C48 SING N N 136 
PRD_001031 C47 C49 SING N N 137 
PRD_001031 C47 H74 SING N N 138 
PRD_001031 C48 H75 SING N N 139 
PRD_001031 C48 H76 SING N N 140 
PRD_001031 C48 H77 SING N N 141 
PRD_001031 C49 O12 DOUB N N 142 
PRD_001031 N1  C49 SING N N 143 
PRD_001031 C3  N2  SING N N 144 
PRD_001031 C5  N3  SING N N 145 
PRD_001031 C13 N4  SING N N 146 
PRD_001031 C16 N8  SING N N 147 
PRD_001031 C40 N9  SING N N 148 
PRD_001031 C45 N10 SING N N 149 
# 
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 
PRD_001031 SMILES           ACDLabs              12.01 "O=C(O)C2NC(=O)C(C)C(/C=C\C(=C\C(C)C(OC)Cc1ccccc1)C)NC(=O)C(NC(=O)C(C)C(C(=O)O)NC(=O)C(NC(=O)C(NC(=O)C(N(C(=O)CC2)C)C)C)CC(C)C)CCCNC(=[NH2+])/N"                                                                                                                                                                                                                                                      
PRD_001031 InChI            InChI                1.03  "InChI=1S/C49H76N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-32,34-38,40H,14,17,20-23,25H2,1-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/p+1" 
PRD_001031 InChIKey         InChI                1.03  XVXFRYMCSIZPFI-UHFFFAOYSA-O                                                                                                                                                                                                                                                                                                                                                                           
PRD_001031 SMILES_CANONICAL CACTVS               3.370 "CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(C)\C=C\[C@@H]2NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]2C)C(O)=O)C(O)=O"                                                                                                                                                                                                      
PRD_001031 SMILES           CACTVS               3.370 "CO[CH](Cc1ccccc1)[CH](C)C=C(C)C=C[CH]2NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](C)[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](C)NC(=O)[CH](C)N(C)C(=O)CC[CH](NC(=O)[CH]2C)C(O)=O)C(O)=O"                                                                                                                                                                                                                           
PRD_001031 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)C)CC(C)C)C(=O)O)C)CCCNC(=[NH2+])N)/C=C/C(=C/[C@H](C)[C@H](Cc2ccccc2)OC)/C"                                                                                                                                                                                                      
PRD_001031 SMILES           "OpenEye OEToolkits" 1.7.6 "CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(N(C(=O)CCC(NC1=O)C(=O)O)C)C)C)CC(C)C)C(=O)O)C)CCCNC(=[NH2+])N)C=CC(=CC(C)C(Cc2ccccc2)OC)C"                                                                                                                                                                                                                                                            
# 
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 
PRD_001031 "SYSTEMATIC NAME" ACDLabs              12.01 "amino({3-[(2S,5S,8R,11S,12S,15R,18S,19R,22R)-11,22-dicarboxy-18-[(1E,3E,5R,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,2,5,12,19-pentamethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosan-15-yl]propyl}amino)methaniminium"                  
PRD_001031 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[azanyl-[3-[(2S,5R,8S,11R,12S,15S,18S,19S,22R)-11,22-dicarboxy-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-hepta-1,3-dienyl]-1,2,5,12,19-pentamethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptakis(oxidanylidene)-1,4,7,10,14,17,21-heptazacyclopentacos-15-yl]propylamino]methylidene]azanium" 
# 
