data_PRDCC_000214
# 
_chem_comp.id                                    PRD_000214 
_chem_comp.name                                  NODULARIN-R 
_chem_comp.formula                               "C41 H61 N8 O10" 
_chem_comp.formula_weight                        825.971 
_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_000214 C1  C1  C 0 1 N N N 12.580 -38.356 10.314 -2.775 -0.889 3.043  ACB 1 C    polymer 1 1 1   ? ? ? 
PRD_000214 O1  O1  O 0 1 N N N 13.484 -37.645 9.825  -1.579 -1.056 3.019  ACB 1 O    polymer 1 1 2   ? ? ? 
PRD_000214 O2  O2  O 0 1 N N N 11.445 -37.889 10.614 -3.278 0.347  3.187  ACB 1 OXT  polymer 1 1 3   ? ? ? 
PRD_000214 C2  C2  C 0 1 N N R 12.864 -39.822 10.566 -3.695 -2.058 2.904  ACB 1 CA   polymer 1 1 4   ? ? ? 
PRD_000214 N1  N1  N 0 1 N N N 11.639 -40.608 10.611 -2.898 -3.330 2.552  ACB 1 N    polymer 1 1 5   ? ? ? 
PRD_000214 C3  C3  C 0 1 N N S 13.635 -39.999 11.883 -4.753 -1.798 1.967  ACB 1 CB   polymer 1 1 6   ? ? ? 
PRD_000214 C4  C4  C 0 1 N N N 12.796 -39.566 13.055 -4.277 -1.090 0.711  ACB 1 CG   polymer 1 1 7   ? ? ? 
PRD_000214 O3  O3  O 0 1 N N N 11.744 -40.156 13.292 -3.827 -1.725 -0.225 ACB 1 OD1  polymer 1 1 8   ? ? ? 
PRD_000214 C5  C5  C 0 1 N N N 14.076 -41.453 12.082 -5.504 -3.099 1.596  ACB 1 C4   polymer 1 1 9   ? ? ? 
PRD_000214 N2  N2  N 0 1 N N N 13.229 -38.521 13.763 -4.495 0.272  0.624  ARG 2 N    polymer 1 1 10  ? ? ? 
PRD_000214 C6  C6  C 0 1 N N S 12.464 -37.902 14.832 -4.151 0.892  -0.685 ARG 2 CA   polymer 1 1 11  ? ? ? 
PRD_000214 C7  C7  C 0 1 N N N 11.918 -36.535 14.477 -2.689 0.689  -0.958 ARG 2 C    polymer 1 1 12  ? ? ? 
PRD_000214 O4  O4  O 0 1 N N N 11.005 -36.107 15.171 -2.028 0.123  -0.104 ARG 2 O    polymer 1 1 13  ? ? ? 
PRD_000214 C8  C8  C 0 1 N N N 13.311 -37.805 16.099 -4.389 2.383  -0.700 ARG 2 CB   polymer 1 1 14  ? ? ? 
PRD_000214 C9  C9  C 0 1 N N N 13.398 -39.179 16.775 -5.884 2.662  -0.542 ARG 2 CG   polymer 1 1 15  ? ? ? 
PRD_000214 C10 C10 C 0 1 N N N 14.753 -39.404 17.433 -6.125 4.173  -0.557 ARG 2 CD   polymer 1 1 16  ? ? ? 
PRD_000214 N3  N3  N 0 1 N N N 15.810 -39.425 16.440 -7.557 4.441  -0.406 ARG 2 NE   polymer 1 1 17  ? ? ? 
PRD_000214 C11 C11 C 0 1 N N N 16.001 -40.456 15.616 -8.014 5.731  -0.391 ARG 2 CZ   polymer 1 1 18  ? ? ? 
PRD_000214 N4  N4  N 0 1 N N N 16.906 -40.332 14.647 -7.157 6.742  -0.514 ARG 2 NH1  polymer 1 1 19  ? ? ? 
PRD_000214 N5  N5  N 1 1 N N N 15.275 -41.572 15.748 -9.316 5.974  -0.253 ARG 2 NH2  polymer 1 1 20  ? ? ? 
PRD_000214 C12 C12 C 0 1 N N N 17.546 -26.988 14.357 5.468  3.720  -1.178 1ZN 3 C1   polymer 1 1 21  ? ? ? 
PRD_000214 O5  O5  O 0 1 N N N 17.342 -27.935 13.301 5.560  3.924  0.233  1ZN 3 O1   polymer 1 1 22  ? ? ? 
PRD_000214 C13 C13 C 0 1 N N S 16.141 -28.683 13.507 5.184  2.784  1.010  1ZN 3 C2   polymer 1 1 23  ? ? ? 
PRD_000214 C14 C14 C 0 1 N N N 15.104 -28.298 12.452 6.056  2.713  2.265  1ZN 3 C3   polymer 1 1 24  ? ? ? 
PRD_000214 C15 C15 C 0 1 Y N N 14.700 -26.835 12.518 7.489  2.469  1.868  1ZN 3 C4   polymer 1 1 25  ? ? ? 
PRD_000214 C16 C16 C 0 1 Y N N 15.041 -25.968 11.482 8.331  3.539  1.625  1ZN 3 C5   polymer 1 1 26  ? ? ? 
PRD_000214 C17 C17 C 0 1 Y N N 14.664 -24.625 11.523 9.645  3.316  1.261  1ZN 3 C6   polymer 1 1 27  ? ? ? 
PRD_000214 C18 C18 C 0 1 Y N N 13.924 -24.146 12.595 10.119 2.023  1.140  1ZN 3 C7   polymer 1 1 28  ? ? ? 
PRD_000214 C19 C19 C 0 1 Y N N 13.580 -25.006 13.629 9.278  0.953  1.383  1ZN 3 C8   polymer 1 1 29  ? ? ? 
PRD_000214 C20 C20 C 0 1 Y N N 13.963 -26.344 13.589 7.964  1.176  1.752  1ZN 3 C9   polymer 1 1 30  ? ? ? 
PRD_000214 C21 C21 C 0 1 N N S 16.496 -30.163 13.400 3.714  2.907  1.416  1ZN 3 C10  polymer 1 1 31  ? ? ? 
PRD_000214 C22 C22 C 0 1 N N N 17.593 -30.523 14.404 3.496  4.232  2.149  1ZN 3 C11  polymer 1 1 32  ? ? ? 
PRD_000214 C23 C23 C 0 1 N N N 15.316 -31.064 13.666 2.847  2.865  0.185  1ZN 3 C12  polymer 1 1 33  ? ? ? 
PRD_000214 C24 C24 C 0 1 N N N 14.844 -31.968 12.778 1.960  1.888  0.030  1ZN 3 C13  polymer 1 1 34  ? ? ? 
PRD_000214 C25 C25 C 0 1 N N N 15.450 -32.195 11.413 1.870  0.783  1.049  1ZN 3 C14  polymer 1 1 35  ? ? ? 
PRD_000214 C26 C26 C 0 1 N N N 13.693 -32.786 13.221 1.065  1.886  -1.138 1ZN 3 C15  polymer 1 1 36  ? ? ? 
PRD_000214 C27 C27 C 0 1 N N N 13.146 -33.732 12.464 0.177  0.910  -1.293 1ZN 3 C16  polymer 1 1 37  ? ? ? 
PRD_000214 C28 C28 C 0 1 N N S 11.981 -34.549 12.982 -0.757 0.908  -2.512 1ZN 3 CA   polymer 1 1 38  ? ? ? 
PRD_000214 N6  N6  N 0 1 N N N 12.432 -35.866 13.432 -2.108 1.063  -2.183 1ZN 3 N    polymer 1 1 39  ? ? ? 
PRD_000214 C29 C29 C 0 1 N N S 10.916 -34.728 11.887 -0.601 -0.432 -3.399 1ZN 3 C18  polymer 1 1 40  ? ? ? 
PRD_000214 C30 C30 C 0 1 N N N 10.535 -33.390 11.231 -1.730 -1.359 -3.011 1ZN 3 C19  polymer 1 1 41  ? ? ? 
PRD_000214 C31 C31 C 0 1 N N N 9.696  -35.364 12.513 0.731  -1.025 -3.253 1ZN 3 C    polymer 1 1 42  ? ? ? 
PRD_000214 O6  O6  O 0 1 N N N 8.949  -34.654 13.167 1.778  -0.330 -3.236 1ZN 3 O    polymer 1 1 43  ? ? ? 
PRD_000214 N7  N7  N 0 1 N N N 9.471  -36.671 12.370 0.874  -2.387 -3.275 FGA 4 N    polymer 1 1 44  ? ? ? 
PRD_000214 C32 C32 C 0 1 N N R 8.285  -37.300 12.961 2.143  -3.012 -2.700 FGA 4 CA   polymer 1 1 45  ? ? ? 
PRD_000214 C33 C33 C 0 1 N N N 7.000  -36.996 12.218 3.247  -2.687 -3.516 FGA 4 C    polymer 1 1 46  ? ? ? 
PRD_000214 O7  O7  O 0 1 N N N 5.940  -36.820 12.871 3.185  -1.743 -4.268 FGA 4 O    polymer 1 1 47  ? ? ? 
PRD_000214 C34 C34 C 0 1 N N N 8.436  -38.825 13.109 2.261  -2.500 -1.289 FGA 4 CB   polymer 1 1 48  ? ? ? 
PRD_000214 C35 C35 C 0 1 N N N 8.554  -39.589 11.797 2.024  -3.693 -0.347 FGA 4 CG   polymer 1 1 49  ? ? ? 
PRD_000214 C36 C36 C 0 1 N N N 8.768  -41.072 12.066 0.492  -3.800 0.016  FGA 4 CD   polymer 1 1 50  ? ? ? 
PRD_000214 O8  O8  O 0 1 N N N 8.494  -41.504 13.184 -0.189 -3.014 -0.568 FGA 4 OE1  polymer 1 1 51  ? ? ? 
PRD_000214 O9  O9  O 0 1 N N N 7.028  -36.929 10.980 4.366  -3.425 -3.456 FGA 4 OXT  polymer 1 1 52  ? ? ? 
PRD_000214 N8  N8  N 0 1 N N N 9.232  -41.869 11.095 0.106  -4.704 0.937  MDH 5 N    polymer 1 1 53  ? ? ? 
PRD_000214 C37 C37 C 0 1 N N N 9.454  -43.286 11.358 0.979  -5.833 1.244  MDH 5 CM   polymer 1 1 54  ? ? ? 
PRD_000214 C38 C38 C 0 1 N N N 9.493  -41.362 9.862  -1.121 -4.622 1.445  MDH 5 CA   polymer 1 1 55  ? ? ? 
PRD_000214 C39 C39 C 0 1 N N N 10.804 -40.738 9.590  -1.847 -3.294 1.722  MDH 5 C    polymer 1 1 56  ? ? ? 
PRD_000214 O10 O10 O 0 1 N N N 11.111 -40.304 8.483  -1.562 -2.327 1.114  MDH 5 O    polymer 1 1 57  ? ? ? 
PRD_000214 C40 C40 C 0 1 N N N 8.536  -41.443 8.917  -1.763 -5.792 1.907  MDH 5 CB   polymer 1 1 58  ? ? ? 
PRD_000214 C41 C41 C 0 1 N N N 7.196  -42.089 9.195  -1.127 -7.140 1.683  MDH 5 CG   polymer 1 1 59  ? ? ? 
PRD_000214 H1  H1  H 0 1 N N N 11.419 -36.962 10.409 -2.644 1.072  3.269  ACB 1 HXT  polymer 1 1 60  ? ? ? 
PRD_000214 H2  H2  H 0 1 N N N 13.499 -40.195 9.749  -4.110 -2.208 3.942  ACB 1 HA   polymer 1 1 61  ? ? ? 
PRD_000214 H3  H3  H 0 1 N N N 11.414 -41.078 11.464 -3.171 -4.166 3.004  ACB 1 H    polymer 1 1 62  ? ? ? 
PRD_000214 H4  H4  H 0 1 N N N 14.535 -39.368 11.843 -5.521 -1.119 2.489  ACB 1 HB3  polymer 1 1 63  ? ? ? 
PRD_000214 H5  H5  H 0 1 N N N 14.624 -41.544 13.032 -5.936 -3.539 2.495  ACB 1 H41  polymer 1 1 64  ? ? ? 
PRD_000214 H6  H6  H 0 1 N N N 13.190 -42.105 12.106 -6.298 -2.870 0.885  ACB 1 H42  polymer 1 1 65  ? ? ? 
PRD_000214 H7  H7  H 0 1 N N N 14.731 -41.754 11.251 -4.806 -3.806 1.145  ACB 1 H43  polymer 1 1 66  ? ? ? 
PRD_000214 H8  H8  H 0 1 N N N 14.129 -38.143 13.546 -4.869 0.829  1.291  ARG 2 H    polymer 1 1 67  ? ? ? 
PRD_000214 H9  H9  H 0 1 N N N 11.606 -38.551 15.061 -4.678 0.418  -1.554 ARG 2 HA   polymer 1 1 68  ? ? ? 
PRD_000214 H10 H10 H 0 1 N N N 14.323 -37.463 15.836 -3.843 2.845  0.123  ARG 2 HB2  polymer 1 1 69  ? ? ? 
PRD_000214 H11 H11 H 0 1 N N N 12.850 -37.086 16.792 -4.039 2.797  -1.646 ARG 2 HB3  polymer 1 1 70  ? ? ? 
PRD_000214 H12 H12 H 0 1 N N N 12.614 -39.247 17.543 -6.429 2.200  -1.365 ARG 2 HG2  polymer 1 1 71  ? ? ? 
PRD_000214 H13 H13 H 0 1 N N N 13.237 -39.959 16.016 -6.234 2.248  0.404  ARG 2 HG3  polymer 1 1 72  ? ? ? 
PRD_000214 H14 H14 H 0 1 N N N 14.946 -38.591 18.148 -5.580 4.636  0.266  ARG 2 HD2  polymer 1 1 73  ? ? ? 
PRD_000214 H15 H15 H 0 1 N N N 14.740 -40.366 17.966 -5.776 4.588  -1.503 ARG 2 HD3  polymer 1 1 74  ? ? ? 
PRD_000214 H16 H16 H 0 1 N N N 16.420 -38.635 16.371 -8.182 3.704  -0.317 ARG 2 HE   polymer 1 1 75  ? ? ? 
PRD_000214 H17 H17 H 0 0 N N N 17.053 -41.081 14.001 -6.208 6.565  -0.614 ARG 2 HH11 polymer 1 1 76  ? ? ? 
PRD_000214 H18 H18 H 0 0 N N N 17.439 -39.490 14.565 -7.481 7.656  -0.503 ARG 2 HH12 polymer 1 1 77  ? ? ? 
PRD_000214 H19 H19 H 0 0 N N N 15.407 -42.333 15.112 -9.640 6.888  -0.243 ARG 2 HH21 polymer 1 1 78  ? ? ? 
PRD_000214 H20 H20 H 0 0 N N N 14.600 -41.646 16.482 -9.941 5.237  -0.164 ARG 2 HH22 polymer 1 1 79  ? ? ? 
PRD_000214 H21 H21 H 0 1 N N N 18.475 -26.428 14.173 6.062  2.850  -1.459 1ZN 3 H1   polymer 1 1 80  ? ? ? 
PRD_000214 H22 H22 H 0 1 N N N 16.697 -26.289 14.392 4.427  3.555  -1.454 1ZN 3 H29  polymer 1 1 81  ? ? ? 
PRD_000214 H23 H23 H 0 1 N N N 17.622 -27.520 15.317 5.846  4.601  -1.697 1ZN 3 H3   polymer 1 1 82  ? ? ? 
PRD_000214 H24 H24 H 0 1 N N N 15.729 -28.482 14.507 5.324  1.879  0.419  1ZN 3 H4   polymer 1 1 83  ? ? ? 
PRD_000214 H25 H25 H 0 1 N N N 15.526 -28.500 11.456 5.985  3.654  2.811  1ZN 3 H5   polymer 1 1 84  ? ? ? 
PRD_000214 H26 H26 H 0 1 N N N 14.206 -28.916 12.602 5.712  1.897  2.901  1ZN 3 H6   polymer 1 1 85  ? ? ? 
PRD_000214 H27 H27 H 0 1 N N N 15.603 -26.339 10.638 7.961  4.549  1.720  1ZN 3 H7   polymer 1 1 86  ? ? ? 
PRD_000214 H28 H28 H 0 1 N N N 14.948 -23.959 10.721 10.302 4.152  1.071  1ZN 3 H8   polymer 1 1 87  ? ? ? 
PRD_000214 H29 H29 H 0 1 N N N 13.618 -23.111 12.625 11.146 1.848  0.854  1ZN 3 H9   polymer 1 1 88  ? ? ? 
PRD_000214 H30 H30 H 0 1 N N N 13.012 -24.635 14.469 9.648  -0.057 1.288  1ZN 3 H10  polymer 1 1 89  ? ? ? 
PRD_000214 H31 H31 H 0 1 N N N 13.685 -27.005 14.396 7.308  0.341  1.946  1ZN 3 H11  polymer 1 1 90  ? ? ? 
PRD_000214 H32 H32 H 0 1 N N N 16.872 -30.361 12.385 3.450  2.080  2.075  1ZN 3 H12  polymer 1 1 91  ? ? ? 
PRD_000214 H33 H33 H 0 1 N N N 17.837 -31.592 14.314 4.123  4.262  3.040  1ZN 3 H13  polymer 1 1 92  ? ? ? 
PRD_000214 H34 H34 H 0 1 N N N 18.491 -29.923 14.196 3.761  5.059  1.490  1ZN 3 H14  polymer 1 1 93  ? ? ? 
PRD_000214 H35 H35 H 0 1 N N N 17.240 -30.312 15.424 2.449  4.319  2.438  1ZN 3 H15  polymer 1 1 94  ? ? ? 
PRD_000214 H36 H36 H 0 1 N N N 14.819 -30.982 14.621 2.947  3.629  -0.572 1ZN 3 H16  polymer 1 1 95  ? ? ? 
PRD_000214 H37 H37 H 0 1 N N N 14.886 -32.979 10.887 1.233  1.100  1.875  1ZN 3 H17  polymer 1 1 96  ? ? ? 
PRD_000214 H38 H38 H 0 1 N N N 15.408 -31.261 10.833 1.446  -0.107 0.584  1ZN 3 H18  polymer 1 1 97  ? ? ? 
PRD_000214 H39 H39 H 0 1 N N N 16.498 -32.510 11.525 2.867  0.555  1.427  1ZN 3 H19  polymer 1 1 98  ? ? ? 
PRD_000214 H40 H40 H 0 1 N N N 13.279 -32.607 14.202 1.129  2.679  -1.869 1ZN 3 H20  polymer 1 1 99  ? ? ? 
PRD_000214 H41 H41 H 0 1 N N N 13.535 -33.919 11.474 0.113  0.117  -0.562 1ZN 3 H21  polymer 1 1 100 ? ? ? 
PRD_000214 H42 H42 H 0 1 N N N 11.523 -34.013 13.826 -0.437 1.701  -3.177 1ZN 3 HA   polymer 1 1 101 ? ? ? 
PRD_000214 H43 H43 H 0 1 N N N 13.177 -36.299 12.925 -2.727 1.497  -2.804 1ZN 3 H    polymer 1 1 102 ? ? ? 
PRD_000214 H44 H44 H 0 1 N N N 11.315 -35.400 11.113 -0.741 -0.068 -4.380 1ZN 3 H25  polymer 1 1 103 ? ? ? 
PRD_000214 H45 H45 H 0 1 N N N 9.773  -33.564 10.457 -2.684 -0.874 -3.214 1ZN 3 H26  polymer 1 1 104 ? ? ? 
PRD_000214 H46 H46 H 0 1 N N N 10.132 -32.709 11.995 -1.659 -2.280 -3.591 1ZN 3 H27  polymer 1 1 105 ? ? ? 
PRD_000214 H47 H47 H 0 1 N N N 11.428 -32.939 10.772 -1.659 -1.593 -1.949 1ZN 3 H28  polymer 1 1 106 ? ? ? 
PRD_000214 H48 H48 H 0 1 N N N 10.120 -37.230 11.853 0.256  -2.927 -3.689 FGA 4 H    polymer 1 1 107 ? ? ? 
PRD_000214 H49 H49 H 0 1 N N N 8.169  -36.896 13.977 1.902  -4.071 -2.717 FGA 4 HA   polymer 1 1 108 ? ? ? 
PRD_000214 H50 H50 H 0 1 N N N 9.341  -39.023 13.702 3.298  -2.196 -1.072 FGA 4 HB2  polymer 1 1 109 ? ? ? 
PRD_000214 H51 H51 H 0 1 N N N 7.555  -39.205 13.647 1.562  -1.720 -1.006 FGA 4 HB3  polymer 1 1 110 ? ? ? 
PRD_000214 H52 H52 H 0 1 N N N 7.630  -39.455 11.215 2.309  -4.608 -0.753 FGA 4 HG2  polymer 1 1 111 ? ? ? 
PRD_000214 H53 H53 H 0 1 N N N 9.408  -39.197 11.225 2.526  -3.532 0.583  FGA 4 HG3  polymer 1 1 112 ? ? ? 
PRD_000214 H54 H54 H 0 1 N N N 6.158  -36.734 10.653 5.096  -3.163 -4.034 FGA 4 HXT  polymer 1 1 113 ? ? ? 
PRD_000214 H55 H55 H 0 1 N N N 9.190  -43.512 12.402 2.007  -5.577 0.988  MDH 5 HM1  polymer 1 1 114 ? ? ? 
PRD_000214 H56 H56 H 0 1 N N N 8.827  -43.887 10.683 0.916  -6.062 2.308  MDH 5 HM2  polymer 1 1 115 ? ? ? 
PRD_000214 H57 H57 H 0 1 N N N 10.513 -43.529 11.187 0.666  -6.702 0.666  MDH 5 HM3  polymer 1 1 116 ? ? ? 
PRD_000214 H58 H58 H 0 1 N N N 8.730  -41.036 7.936  -2.711 -5.721 2.421  MDH 5 HB   polymer 1 1 117 ? ? ? 
PRD_000214 H59 H59 H 0 1 N N N 6.573  -42.045 8.290  -1.784 -7.920 2.068  MDH 5 HG1  polymer 1 1 118 ? ? ? 
PRD_000214 H60 H60 H 0 1 N N N 7.348  -43.139 9.485  -0.968 -7.293 0.615  MDH 5 HG2  polymer 1 1 119 ? ? ? 
PRD_000214 H61 H61 H 0 1 N N N 6.693  -41.552 10.013 -0.170 -7.181 2.203  MDH 5 HG3  polymer 1 1 120 ? ? ? 
# 
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_000214 C1  O1  DOUB N N 1   
PRD_000214 C1  O2  SING N N 2   
PRD_000214 C1  C2  SING N N 3   
PRD_000214 O2  H1  SING N N 4   
PRD_000214 C2  N1  SING N N 5   
PRD_000214 C2  C3  SING N N 6   
PRD_000214 C2  H2  SING N N 7   
PRD_000214 N1  H3  SING N N 8   
PRD_000214 C3  C4  SING N N 9   
PRD_000214 C3  C5  SING N N 10  
PRD_000214 C3  H4  SING N N 11  
PRD_000214 C4  O3  DOUB N N 12  
PRD_000214 C5  H5  SING N N 13  
PRD_000214 C5  H6  SING N N 14  
PRD_000214 C5  H7  SING N N 15  
PRD_000214 N2  C6  SING N N 16  
PRD_000214 N2  H8  SING N N 17  
PRD_000214 C6  C7  SING N N 18  
PRD_000214 C6  C8  SING N N 19  
PRD_000214 C6  H9  SING N N 20  
PRD_000214 C7  O4  DOUB N N 21  
PRD_000214 C8  C9  SING N N 22  
PRD_000214 C8  H10 SING N N 23  
PRD_000214 C8  H11 SING N N 24  
PRD_000214 C9  C10 SING N N 25  
PRD_000214 C9  H12 SING N N 26  
PRD_000214 C9  H13 SING N N 27  
PRD_000214 C10 N3  SING N N 28  
PRD_000214 C10 H14 SING N N 29  
PRD_000214 C10 H15 SING N N 30  
PRD_000214 N3  C11 SING N N 31  
PRD_000214 N3  H16 SING N N 32  
PRD_000214 C11 N4  SING N N 33  
PRD_000214 C11 N5  DOUB N N 34  
PRD_000214 N4  H17 SING N N 35  
PRD_000214 N4  H18 SING N N 36  
PRD_000214 N5  H19 SING N N 37  
PRD_000214 N5  H20 SING N N 38  
PRD_000214 C12 O5  SING N N 39  
PRD_000214 O5  C13 SING N N 40  
PRD_000214 C13 C14 SING N N 41  
PRD_000214 C14 C15 SING N N 42  
PRD_000214 C15 C16 DOUB Y N 43  
PRD_000214 C16 C17 SING Y N 44  
PRD_000214 C17 C18 DOUB Y N 45  
PRD_000214 C18 C19 SING Y N 46  
PRD_000214 C19 C20 DOUB Y N 47  
PRD_000214 C15 C20 SING Y N 48  
PRD_000214 C13 C21 SING N N 49  
PRD_000214 C21 C22 SING N N 50  
PRD_000214 C21 C23 SING N N 51  
PRD_000214 C23 C24 DOUB N N 52  
PRD_000214 C24 C25 SING N N 53  
PRD_000214 C24 C26 SING N N 54  
PRD_000214 C26 C27 DOUB N N 55  
PRD_000214 C27 C28 SING N N 56  
PRD_000214 C28 N6  SING N N 57  
PRD_000214 C28 C29 SING N N 58  
PRD_000214 C29 C30 SING N N 59  
PRD_000214 C29 C31 SING N N 60  
PRD_000214 C31 O6  DOUB N N 61  
PRD_000214 C12 H21 SING N N 62  
PRD_000214 C12 H22 SING N N 63  
PRD_000214 C12 H23 SING N N 64  
PRD_000214 C13 H24 SING N N 65  
PRD_000214 C14 H25 SING N E 66  
PRD_000214 C14 H26 SING N N 67  
PRD_000214 C16 H27 SING N N 68  
PRD_000214 C17 H28 SING N N 69  
PRD_000214 C18 H29 SING N N 70  
PRD_000214 C19 H30 SING N N 71  
PRD_000214 C20 H31 SING N N 72  
PRD_000214 C21 H32 SING N E 73  
PRD_000214 C22 H33 SING N N 74  
PRD_000214 C22 H34 SING N N 75  
PRD_000214 C22 H35 SING N N 76  
PRD_000214 C23 H36 SING N N 77  
PRD_000214 C25 H37 SING N N 78  
PRD_000214 C25 H38 SING N N 79  
PRD_000214 C25 H39 SING N N 80  
PRD_000214 C26 H40 SING N N 81  
PRD_000214 C27 H41 SING N N 82  
PRD_000214 C28 H42 SING N N 83  
PRD_000214 N6  H43 SING N N 84  
PRD_000214 C29 H44 SING N N 85  
PRD_000214 C30 H45 SING N N 86  
PRD_000214 C30 H46 SING N N 87  
PRD_000214 C30 H47 SING N N 88  
PRD_000214 N7  C32 SING N N 89  
PRD_000214 N7  H48 SING N N 90  
PRD_000214 C32 C33 SING N N 91  
PRD_000214 C32 C34 SING N N 92  
PRD_000214 C32 H49 SING N N 93  
PRD_000214 C33 O7  DOUB N N 94  
PRD_000214 C33 O9  SING N N 95  
PRD_000214 C34 C35 SING N N 96  
PRD_000214 C34 H50 SING N N 97  
PRD_000214 C34 H51 SING N N 98  
PRD_000214 C35 C36 SING N N 99  
PRD_000214 C35 H52 SING N N 100 
PRD_000214 C35 H53 SING N N 101 
PRD_000214 C36 O8  DOUB N N 102 
PRD_000214 O9  H54 SING N N 103 
PRD_000214 N8  C37 SING N N 104 
PRD_000214 N8  C38 SING N N 105 
PRD_000214 C37 H55 SING N N 106 
PRD_000214 C37 H56 SING N N 107 
PRD_000214 C37 H57 SING N N 108 
PRD_000214 C38 C39 SING N N 109 
PRD_000214 C38 C40 DOUB N Z 110 
PRD_000214 C39 O10 DOUB N N 111 
PRD_000214 C40 C41 SING N N 112 
PRD_000214 C40 H58 SING N N 113 
PRD_000214 C41 H59 SING N N 114 
PRD_000214 C41 H60 SING N N 115 
PRD_000214 C41 H61 SING N N 116 
PRD_000214 C4  N2  SING N N 117 
PRD_000214 C7  N6  SING N N 118 
PRD_000214 C31 N7  SING N N 119 
PRD_000214 C36 N8  SING N N 120 
PRD_000214 N1  C39 SING N N 121 
# 
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_000214 SMILES           ACDLabs              12.01 "O=C(O)C2NC(=O)/C(=C/C)N(C(=O)CCC(NC(=O)C(C(\C=C\C(=C/C(C)C(OC)Cc1ccccc1)C)NC(=O)C(NC(=O)C2C)CCCNC(=[NH2+])/N)C)C(=O)O)C"                                                                                                                                                                                                                                                                                
PRD_000214 InChI            InChI                1.03  "InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/p+1/b17-16-,23-21?,31-8-/t24-,25+,26-,28-,29+,30+,32-,34?/m0/s1" 
PRD_000214 InChIKey         InChI                1.03  IXBQSRWSVIBXNC-KQQPBWNMSA-O                                                                                                                                                                                                                                                                                                                                                                              
PRD_000214 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(=C/C)/N(C)C(=O)CC[C@@H](NC(=O)[C@H]2C)C(O)=O)C(O)=O"                                                                                                                                                                                                                                           
PRD_000214 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)C(=CC)N(C)C(=O)CC[CH](NC(=O)[CH]2C)C(O)=O)C(O)=O"                                                                                                                                                                                                                                                              
PRD_000214 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C/C=C\1/C(=O)N[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)N1C)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](Cc2ccccc2)OC)/C)CCCNC(=[NH2+])N)C)C(=O)O"                                                                                                                                                                                                                                             
PRD_000214 SMILES           "OpenEye OEToolkits" 1.7.6 "CC=C1C(=O)NC(C(C(=O)NC(C(=O)NC(C(C(=O)NC(CCC(=O)N1C)C(=O)O)C)C=CC(=CC(C)C(Cc2ccccc2)OC)C)CCCNC(=[NH2+])N)C)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 
PRD_000214 "SYSTEMATIC NAME" ACDLabs              12.01 "amino[(3-{(2Z,5S,6S,9R,12S,13R,16R)-5,16-dicarboxy-2-ethylidene-12-[(1E,3E,5S,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentaazacyclononadecan-9-yl}propyl)amino]methaniminium"                  
PRD_000214 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[azanyl-[3-[(2Z,5R,6S,9S,12S,13S,16R)-5,16-dicarboxy-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-hepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentakis(oxidanylidene)-1,4,8,11,15-pentazacyclononadec-9-yl]propylamino]methylidene]azanium" 
# 
