data_PRDCC_000723
# 
_chem_comp.id                                    PRD_000723 
_chem_comp.name                                  "PYOVERDIN C-E Fe Complex" 
_chem_comp.formula                               "C55 H82 Fe N17 O22" 
_chem_comp.formula_weight                        1389.185 
_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_000723 N1  N1  N  0 1 N N N -71.105 -35.819 20.587 -71.105 -35.819 20.587 DSN 1  N    polymer     1 1 1   ? ? ? 
PRD_000723 C1  C1  C  0 1 N N R -71.552 -36.559 19.333 -71.552 -36.559 19.333 DSN 1  CA   polymer     1 1 2   ? ? ? 
PRD_000723 C2  C2  C  0 1 N N N -70.630 -36.319 18.108 -70.630 -36.319 18.108 DSN 1  C    polymer     1 1 3   ? ? ? 
PRD_000723 O1  O1  O  0 1 N N N -71.055 -35.663 17.140 -71.055 -35.663 17.140 DSN 1  O    polymer     1 1 4   ? ? ? 
PRD_000723 C3  C3  C  0 1 N N N -71.758 -38.071 19.597 -71.758 -38.071 19.597 DSN 1  CB   polymer     1 1 5   ? ? ? 
PRD_000723 O2  O2  O  0 1 N N N -70.541 -38.727 19.963 -70.541 -38.727 19.963 DSN 1  OG   polymer     1 1 6   ? ? ? 
PRD_000723 N2  N2  N  0 1 N N N -69.379 -36.801 18.174 -69.379 -36.801 18.174 ARG 2  N    polymer     1 1 7   ? ? ? 
PRD_000723 C4  C4  C  0 1 N N S -68.453 -36.710 17.029 -68.453 -36.710 17.029 ARG 2  CA   polymer     1 1 8   ? ? ? 
PRD_000723 C5  C5  C  0 1 N N N -68.298 -38.045 16.293 -68.298 -38.045 16.293 ARG 2  C    polymer     1 1 9   ? ? ? 
PRD_000723 O3  O3  O  0 1 N N N -67.705 -38.121 15.210 -67.705 -38.121 15.210 ARG 2  O    polymer     1 1 10  ? ? ? 
PRD_000723 C6  C6  C  0 1 N N N -67.091 -36.114 17.431 -67.091 -36.114 17.431 ARG 2  CB   polymer     1 1 11  ? ? ? 
PRD_000723 C7  C7  C  0 1 N N N -67.066 -34.588 17.765 -67.066 -34.588 17.765 ARG 2  CG   polymer     1 1 12  ? ? ? 
PRD_000723 C8  C8  C  0 1 N N N -67.586 -33.616 16.680 -67.586 -33.616 16.680 ARG 2  CD   polymer     1 1 13  ? ? ? 
PRD_000723 N3  N3  N  0 1 N N N -69.038 -33.645 16.690 -69.038 -33.645 16.690 ARG 2  NE   polymer     1 1 14  ? ? ? 
PRD_000723 C9  C9  C  0 1 N N N -69.838 -33.228 15.714 -69.838 -33.228 15.714 ARG 2  CZ   polymer     1 1 15  ? ? ? 
PRD_000723 N4  N4  N  0 1 N N N -69.343 -32.679 14.605 -69.343 -32.679 14.605 ARG 2  NH1  polymer     1 1 16  ? ? ? 
PRD_000723 N5  N5  N  1 1 N N N -71.158 -33.371 15.868 -71.158 -33.371 15.868 ARG 2  NH2  polymer     1 1 17  ? ? ? 
PRD_000723 N6  N6  N  0 1 N N N -68.865 -39.087 16.898 -68.865 -39.087 16.898 DSN 3  N    polymer     1 1 18  ? ? ? 
PRD_000723 C10 C10 C  0 1 N N R -68.926 -40.436 16.325 -68.926 -40.436 16.325 DSN 3  CA   polymer     1 1 19  ? ? ? 
PRD_000723 C11 C11 C  0 1 N N N -67.973 -41.421 17.033 -67.973 -41.421 17.033 DSN 3  C    polymer     1 1 20  ? ? ? 
PRD_000723 O4  O4  O  0 1 N N N -67.866 -42.591 16.653 -67.866 -42.591 16.653 DSN 3  O    polymer     1 1 21  ? ? ? 
PRD_000723 C12 C12 C  0 1 N N N -70.367 -40.948 16.353 -70.367 -40.948 16.353 DSN 3  CB   polymer     1 1 22  ? ? ? 
PRD_000723 O5  O5  O  0 1 N N N -70.729 -41.386 17.650 -70.729 -41.386 17.650 DSN 3  OG   polymer     1 1 23  ? ? ? 
PRD_000723 N7  N7  N  0 1 N N N -67.314 -40.942 18.079 -67.314 -40.942 18.079 FHO 4  N    polymer     1 1 24  ? ? ? 
PRD_000723 C13 C13 C  0 1 N N S -66.109 -41.568 18.586 -66.109 -41.568 18.586 FHO 4  CA   polymer     1 1 25  ? ? ? 
PRD_000723 C14 C14 C  0 1 N N N -65.267 -40.395 19.057 -65.267 -40.395 19.057 FHO 4  CB   polymer     1 1 26  ? ? ? 
PRD_000723 C15 C15 C  0 1 N N N -63.823 -40.523 18.591 -63.823 -40.523 18.591 FHO 4  CG   polymer     1 1 27  ? ? ? 
PRD_000723 C16 C16 C  0 1 N N N -63.309 -39.154 18.165 -63.309 -39.154 18.165 FHO 4  CD   polymer     1 1 28  ? ? ? 
PRD_000723 N8  N8  N  0 1 N N N -63.145 -38.296 19.346 -63.145 -38.296 19.346 FHO 4  NE   polymer     1 1 29  ? ? ? 
PRD_000723 O6  O6  O  0 1 N N N -64.057 -37.546 19.672 -64.057 -37.546 19.672 FHO 4  OZ   polymer     1 1 30  ? ? ? 
PRD_000723 C17 C17 C  0 1 N N N -62.064 -38.295 20.008 -62.064 -38.295 20.008 FHO 4  CZ   polymer     1 1 31  ? ? ? 
PRD_000723 O7  O7  O  0 1 N N N -61.955 -37.563 20.977 -61.955 -37.563 20.977 FHO 4  OH   polymer     1 1 32  ? ? ? 
PRD_000723 C18 C18 C  0 1 N N N -66.358 -42.492 19.733 -66.358 -42.492 19.733 FHO 4  C    polymer     1 1 33  ? ? ? 
PRD_000723 O8  O8  O  0 1 N N N -67.402 -42.410 20.386 -67.402 -42.410 20.386 FHO 4  O    polymer     1 1 34  ? ? ? 
PRD_000723 N9  N9  N  0 1 N N N -65.381 -43.354 20.019 -65.381 -43.354 20.019 LYS 5  N    polymer     1 1 35  ? ? ? 
PRD_000723 C19 C19 C  0 1 N N S -65.553 -44.435 21.002 -65.553 -44.435 21.002 LYS 5  CA   polymer     1 1 36  ? ? ? 
PRD_000723 C20 C20 C  0 1 N N N -65.423 -44.081 22.498 -65.423 -44.081 22.498 LYS 5  C    polymer     1 1 37  ? ? ? 
PRD_000723 O9  O9  O  0 1 N N N -66.214 -44.554 23.327 -66.214 -44.554 23.327 LYS 5  O    polymer     1 1 38  ? ? ? 
PRD_000723 C21 C21 C  0 1 N N N -64.589 -45.581 20.674 -64.589 -45.581 20.674 LYS 5  CB   polymer     1 1 39  ? ? ? 
PRD_000723 C22 C22 C  0 1 N N N -64.651 -46.774 21.640 -64.651 -46.774 21.640 LYS 5  CG   polymer     1 1 40  ? ? ? 
PRD_000723 C23 C23 C  0 1 N N N -65.920 -47.580 21.425 -65.920 -47.580 21.425 LYS 5  CD   polymer     1 1 41  ? ? ? 
PRD_000723 C24 C24 C  0 1 N N N -66.124 -48.571 22.550 -66.124 -48.571 22.550 LYS 5  CE   polymer     1 1 42  ? ? ? 
PRD_000723 N10 N10 N  1 1 N N N -66.497 -47.844 23.791 -66.497 -47.844 23.791 LYS 5  NZ   polymer     1 1 43  ? ? ? 
PRD_000723 N11 N11 N  0 1 N N N -64.409 -43.278 22.824 -64.409 -43.278 22.824 FHO 6  N    polymer     1 1 44  ? ? ? 
PRD_000723 C25 C25 C  0 1 N N S -63.981 -43.016 24.212 -63.981 -43.016 24.212 FHO 6  CA   polymer     1 1 45  ? ? ? 
PRD_000723 C26 C26 C  0 1 N N N -64.766 -41.930 24.954 -64.766 -41.930 24.954 FHO 6  CB   polymer     1 1 46  ? ? ? 
PRD_000723 C27 C27 C  0 1 N N N -64.847 -40.582 24.268 -64.847 -40.582 24.268 FHO 6  CG   polymer     1 1 47  ? ? ? 
PRD_000723 C28 C28 C  0 1 N N N -64.057 -39.525 25.025 -64.057 -39.525 25.025 FHO 6  CD   polymer     1 1 48  ? ? ? 
PRD_000723 N12 N12 N  0 1 N N N -63.887 -38.444 24.053 -63.887 -38.444 24.053 FHO 6  NE   polymer     1 1 49  ? ? ? 
PRD_000723 O10 O10 O  0 1 N N N -64.182 -38.613 22.881 -64.182 -38.613 22.881 FHO 6  OZ   polymer     1 1 50  ? ? ? 
PRD_000723 C29 C29 C  0 1 N N N -63.437 -37.313 24.381 -63.437 -37.313 24.381 FHO 6  CZ   polymer     1 1 51  ? ? ? 
PRD_000723 O11 O11 O  0 1 N N N -63.339 -36.457 23.515 -63.339 -36.457 23.515 FHO 6  OH   polymer     1 1 52  ? ? ? 
PRD_000723 C30 C30 C  0 1 N N N -63.991 -44.203 25.131 -63.991 -44.203 25.131 FHO 6  C    polymer     1 1 53  ? ? ? 
PRD_000723 O12 O12 O  0 1 N N N -63.182 -45.128 24.983 -63.182 -45.128 24.983 FHO 6  O    polymer     1 1 54  ? ? ? 
PRD_000723 N13 N13 N  0 1 N N N -64.957 -44.178 26.054 -64.957 -44.178 26.054 THR 7  N    polymer     1 1 55  ? ? ? 
PRD_000723 C31 C31 C  0 1 N N S -64.967 -44.950 27.301 -64.967 -44.950 27.301 THR 7  CA   polymer     1 1 56  ? ? ? 
PRD_000723 C32 C32 C  0 1 N N N -66.152 -45.939 27.350 -66.152 -45.939 27.350 THR 7  C    polymer     1 1 57  ? ? ? 
PRD_000723 O13 O13 O  0 1 N N N -66.920 -45.979 28.308 -66.920 -45.979 28.308 THR 7  O    polymer     1 1 58  ? ? ? 
PRD_000723 C33 C33 C  0 1 N N R -64.921 -43.965 28.546 -64.921 -43.965 28.546 THR 7  CB   polymer     1 1 59  ? ? ? 
PRD_000723 O14 O14 O  0 1 N N N -65.046 -44.687 29.782 -65.046 -44.687 29.782 THR 7  OG1  polymer     1 1 60  ? ? ? 
PRD_000723 C34 C34 C  0 1 N N N -66.003 -42.853 28.460 -66.003 -42.853 28.460 THR 7  CG2  polymer     1 1 61  ? ? ? 
PRD_000723 N14 N14 N  0 1 N N N -66.254 -46.740 26.291 -66.254 -46.740 26.291 THR 8  N    polymer     1 1 62  ? ? ? 
PRD_000723 C35 C35 C  0 1 N N S -67.406 -47.599 25.979 -67.406 -47.599 25.979 THR 8  CA   polymer     1 1 63  ? ? ? 
PRD_000723 C36 C36 C  0 1 N N N -67.061 -48.440 24.754 -67.061 -48.440 24.754 THR 8  C    polymer     1 1 64  ? ? ? 
PRD_000723 O15 O15 O  0 1 N N N -67.328 -49.642 24.706 -67.328 -49.642 24.706 THR 8  O    polymer     1 1 65  ? ? ? 
PRD_000723 C37 C37 C  0 1 N N R -68.729 -46.811 25.623 -68.729 -46.811 25.623 THR 8  CB   polymer     1 1 66  ? ? ? 
PRD_000723 O16 O16 O  0 1 N N N -69.182 -47.208 24.320 -69.182 -47.208 24.320 THR 8  OG1  polymer     1 1 67  ? ? ? 
PRD_000723 C38 C38 C  0 1 N N N -68.536 -45.293 25.592 -68.536 -45.293 25.592 THR 8  CG2  polymer     1 1 68  ? ? ? 
PRD_000723 O17 O17 O  0 1 N N N -69.868 -26.617 24.001 -69.868 -26.617 24.001 PVE 9  O23  non-polymer 2 2 69  ? ? ? 
PRD_000723 C39 C39 C  0 1 N N N -68.656 -26.389 23.781 -68.656 -26.389 23.781 PVE 9  C22  non-polymer 2 2 70  ? ? ? 
PRD_000723 O18 O18 O  0 1 N N N -67.806 -26.210 24.700 -67.806 -26.210 24.700 PVE 9  O24  non-polymer 2 2 71  ? ? ? 
PRD_000723 C40 C40 C  0 1 N N N -68.211 -26.330 22.327 -68.211 -26.330 22.327 PVE 9  C21  non-polymer 2 2 72  ? ? ? 
PRD_000723 C41 C41 C  0 1 N N N -69.067 -27.229 21.432 -69.067 -27.229 21.432 PVE 9  C20  non-polymer 2 2 73  ? ? ? 
PRD_000723 C42 C42 C  0 1 N N N -68.754 -28.685 21.728 -68.754 -28.685 21.728 PVE 9  C18  non-polymer 2 2 74  ? ? ? 
PRD_000723 O19 O19 O  0 1 N N N -68.540 -29.034 22.888 -68.540 -29.034 22.888 PVE 9  O19  non-polymer 2 2 75  ? ? ? 
PRD_000723 N15 N15 N  0 1 N N N -68.725 -29.541 20.688 -68.725 -29.541 20.688 PVE 9  N17  non-polymer 2 2 76  ? ? ? 
PRD_000723 C43 C43 C  0 1 Y N N -68.445 -30.905 20.904 -68.445 -30.905 20.904 PVE 9  C3   non-polymer 2 2 77  ? ? ? 
PRD_000723 C44 C44 C  0 1 Y N N -67.153 -31.418 20.726 -67.153 -31.418 20.726 PVE 9  C4   non-polymer 2 2 78  ? ? ? 
PRD_000723 C45 C45 C  0 1 Y N N -66.897 -32.781 20.957 -66.897 -32.781 20.957 PVE 9  C10  non-polymer 2 2 79  ? ? ? 
PRD_000723 C46 C46 C  0 1 Y N N -65.595 -33.284 20.779 -65.595 -33.284 20.779 PVE 9  C5   non-polymer 2 2 80  ? ? ? 
PRD_000723 C47 C47 C  0 1 Y N N -65.308 -34.626 20.995 -65.308 -34.626 20.995 PVE 9  C6   non-polymer 2 2 81  ? ? ? 
PRD_000723 O20 O20 O  0 1 N N N -64.080 -35.182 20.843 -64.080 -35.182 20.843 PVE 9  O25  non-polymer 2 2 82  ? ? ? 
PRD_000723 C48 C48 C  0 1 Y N N -66.302 -35.477 21.392 -66.302 -35.477 21.392 PVE 9  C7   non-polymer 2 2 83  ? ? ? 
PRD_000723 O21 O21 O  0 1 N N N -65.867 -36.760 21.593 -65.867 -36.760 21.593 PVE 9  O26  non-polymer 2 2 84  ? ? ? 
PRD_000723 C49 C49 C  0 1 Y N N -67.626 -34.994 21.578 -67.626 -34.994 21.578 PVE 9  C8   non-polymer 2 2 85  ? ? ? 
PRD_000723 C50 C50 C  0 1 Y N N -67.946 -33.624 21.364 -67.946 -33.624 21.364 PVE 9  C9   non-polymer 2 2 86  ? ? ? 
PRD_000723 N16 N16 N  1 1 Y N N -69.202 -33.083 21.560 -69.202 -33.083 21.560 PVE 9  N1   non-polymer 2 2 87  ? ? ? 
PRD_000723 C51 C51 C  0 1 N N S -70.340 -33.934 21.944 -70.340 -33.934 21.944 PVE 9  C14  non-polymer 2 2 88  ? ? ? 
PRD_000723 C52 C52 C  0 1 N N N -70.789 -34.576 20.633 -70.789 -34.576 20.633 PVE 9  C15  non-polymer 2 2 89  ? ? ? 
PRD_000723 O22 O22 O  0 1 N N N -70.826 -33.878 19.622 -70.826 -33.878 19.622 PVE 9  O16  non-polymer 2 2 90  ? ? ? 
PRD_000723 C53 C53 C  0 1 Y N N -69.465 -31.759 21.324 -69.465 -31.759 21.324 PVE 9  C2   non-polymer 2 2 91  ? ? ? 
PRD_000723 N17 N17 N  0 1 N N N -70.711 -31.198 21.477 -70.711 -31.198 21.477 PVE 9  N11  non-polymer 2 2 92  ? ? ? 
PRD_000723 C54 C54 C  0 1 N N N -71.909 -31.864 21.977 -71.909 -31.864 21.977 PVE 9  C12  non-polymer 2 2 93  ? ? ? 
PRD_000723 C55 C55 C  0 1 N N N -71.469 -33.164 22.645 -71.469 -33.164 22.645 PVE 9  C13  non-polymer 2 2 94  ? ? ? 
PRD_000723 FE1 FE1 FE 3 0 N N N -63.826 -37.056 21.624 -63.826 -37.056 21.624 FE  10 FE   non-polymer 3 3 95  ? ? ? 
PRD_000723 H1  H1  H  0 1 N N N -71.054 -36.341 21.438 -71.054 -36.341 21.438 DSN 1  H    polymer     1 1 96  ? ? ? 
PRD_000723 H2  H2  H  0 1 N N N -72.538 -36.154 19.062 -72.538 -36.154 19.062 DSN 1  HA   polymer     1 1 97  ? ? ? 
PRD_000723 H3  H3  H  0 1 N N N -72.485 -38.192 20.414 -72.485 -38.192 20.414 DSN 1  HB2  polymer     1 1 98  ? ? ? 
PRD_000723 H4  H4  H  0 1 N N N -72.152 -38.540 18.683 -72.152 -38.540 18.683 DSN 1  HB3  polymer     1 1 99  ? ? ? 
PRD_000723 H5  H5  H  0 1 N N N -70.711 -39.649 20.115 -70.711 -39.649 20.115 DSN 1  HG   polymer     1 1 100 ? ? ? 
PRD_000723 H6  H6  H  0 1 N N N -69.067 -37.233 19.020 -69.067 -37.232 19.020 ARG 2  H    polymer     1 1 101 ? ? ? 
PRD_000723 H7  H7  H  0 1 N N N -68.898 -36.008 16.309 -68.898 -36.007 16.309 ARG 2  HA   polymer     1 1 102 ? ? ? 
PRD_000723 H8  H8  H  0 1 N N N -66.739 -36.656 18.321 -66.739 -36.656 18.321 ARG 2  HB2  polymer     1 1 103 ? ? ? 
PRD_000723 H9  H9  H  0 1 N N N -66.393 -36.285 16.598 -66.393 -36.285 16.598 ARG 2  HB3  polymer     1 1 104 ? ? ? 
PRD_000723 H10 H10 H  0 1 N N N -67.679 -34.437 18.666 -67.679 -34.437 18.666 ARG 2  HG2  polymer     1 1 105 ? ? ? 
PRD_000723 H11 H11 H  0 1 N N N -66.023 -34.314 17.982 -66.023 -34.314 17.982 ARG 2  HG3  polymer     1 1 106 ? ? ? 
PRD_000723 H12 H12 H  0 1 N N N -67.234 -32.596 16.896 -67.234 -32.597 16.896 ARG 2  HD2  polymer     1 1 107 ? ? ? 
PRD_000723 H13 H13 H  0 1 N N N -67.216 -33.930 15.693 -67.216 -33.930 15.693 ARG 2  HD3  polymer     1 1 108 ? ? ? 
PRD_000723 H14 H14 H  0 1 N N N -69.478 -34.014 17.509 -69.478 -34.014 17.509 ARG 2  HE   polymer     1 1 109 ? ? ? 
PRD_000723 H15 H15 H  0 0 N N N -69.960 -32.371 13.881 -69.960 -32.371 13.881 ARG 2  HH11 polymer     1 1 110 ? ? ? 
PRD_000723 H16 H16 H  0 0 N N N -68.354 -32.575 14.497 -68.354 -32.575 14.497 ARG 2  HH12 polymer     1 1 111 ? ? ? 
PRD_000723 H17 H17 H  0 0 N N N -71.781 -33.065 15.148 -71.781 -33.065 15.148 ARG 2  HH21 polymer     1 1 112 ? ? ? 
PRD_000723 H18 H18 H  0 0 N N N -71.522 -33.784 16.703 -71.522 -33.784 16.703 ARG 2  HH22 polymer     1 1 113 ? ? ? 
PRD_000723 H19 H19 H  0 1 N N N -69.274 -38.941 17.799 -69.274 -38.941 17.799 DSN 3  H    polymer     1 1 114 ? ? ? 
PRD_000723 H20 H20 H  0 1 N N N -68.615 -40.378 15.271 -68.615 -40.378 15.271 DSN 3  HA   polymer     1 1 115 ? ? ? 
PRD_000723 H21 H21 H  0 1 N N N -71.043 -40.136 16.047 -71.043 -40.136 16.047 DSN 3  HB2  polymer     1 1 116 ? ? ? 
PRD_000723 H22 H22 H  0 1 N N N -70.463 -41.789 15.650 -70.463 -41.789 15.650 DSN 3  HB3  polymer     1 1 117 ? ? ? 
PRD_000723 H23 H23 H  0 1 N N N -71.626 -41.698 17.640 -71.626 -41.698 17.640 DSN 3  HG   polymer     1 1 118 ? ? ? 
PRD_000723 H24 H24 H  0 1 N N N -67.660 -40.121 18.533 -67.660 -40.121 18.534 FHO 4  H    polymer     1 1 119 ? ? ? 
PRD_000723 H25 H25 H  0 1 N N N -65.582 -42.102 17.781 -65.582 -42.102 17.781 FHO 4  HA   polymer     1 1 120 ? ? ? 
PRD_000723 H26 H26 H  0 0 N N N -65.692 -39.465 18.653 -65.692 -39.465 18.653 FHO 4  HB1C polymer     1 1 121 ? ? ? 
PRD_000723 H27 H27 H  0 0 N N N -65.286 -40.360 20.156 -65.286 -40.360 20.156 FHO 4  HB2C polymer     1 1 122 ? ? ? 
PRD_000723 H28 H28 H  0 0 N N N -63.204 -40.908 19.415 -63.204 -40.908 19.414 FHO 4  HG1C polymer     1 1 123 ? ? ? 
PRD_000723 H29 H29 H  0 0 N N N -63.772 -41.216 17.739 -63.772 -41.216 17.739 FHO 4  HG2C polymer     1 1 124 ? ? ? 
PRD_000723 H30 H30 H  0 0 N N N -62.339 -39.269 17.659 -62.339 -39.269 17.659 FHO 4  HD1C polymer     1 1 125 ? ? ? 
PRD_000723 H31 H31 H  0 0 N N N -64.030 -38.692 17.475 -64.030 -38.692 17.475 FHO 4  HD2C polymer     1 1 126 ? ? ? 
PRD_000723 H32 H32 H  0 1 N N N -61.246 -38.937 19.716 -61.246 -38.937 19.716 FHO 4  HZ   polymer     1 1 127 ? ? ? 
PRD_000723 H33 H33 H  0 1 N N N -64.503 -43.262 19.550 -64.503 -43.262 19.550 LYS 5  H    polymer     1 1 128 ? ? ? 
PRD_000723 H34 H34 H  0 1 N N N -66.568 -44.836 20.867 -66.568 -44.836 20.867 LYS 5  HA   polymer     1 1 129 ? ? ? 
PRD_000723 H35 H35 H  0 1 N N N -64.824 -45.947 19.664 -64.824 -45.947 19.664 LYS 5  HB2  polymer     1 1 130 ? ? ? 
PRD_000723 H36 H36 H  0 1 N N N -63.564 -45.181 20.690 -63.564 -45.181 20.690 LYS 5  HB3  polymer     1 1 131 ? ? ? 
PRD_000723 H37 H37 H  0 1 N N N -63.779 -47.422 21.468 -63.779 -47.422 21.468 LYS 5  HG2  polymer     1 1 132 ? ? ? 
PRD_000723 H38 H38 H  0 1 N N N -64.632 -46.401 22.675 -64.632 -46.401 22.675 LYS 5  HG3  polymer     1 1 133 ? ? ? 
PRD_000723 H39 H39 H  0 1 N N N -66.780 -46.895 21.387 -66.780 -46.895 21.387 LYS 5  HD2  polymer     1 1 134 ? ? ? 
PRD_000723 H40 H40 H  0 1 N N N -65.844 -48.126 20.473 -65.844 -48.126 20.473 LYS 5  HD3  polymer     1 1 135 ? ? ? 
PRD_000723 H41 H41 H  0 1 N N N -66.928 -49.271 22.280 -66.928 -49.271 22.280 LYS 5  HE2  polymer     1 1 136 ? ? ? 
PRD_000723 H42 H42 H  0 1 N N N -65.192 -49.130 22.719 -65.192 -49.130 22.719 LYS 5  HE3  polymer     1 1 137 ? ? ? 
PRD_000723 H43 H43 H  0 1 N N N -65.652 -47.453 24.155 -65.652 -47.453 24.155 LYS 5  HZ2  polymer     1 1 138 ? ? ? 
PRD_000723 H44 H44 H  0 1 N N N -67.113 -47.107 23.514 -67.113 -47.107 23.514 LYS 5  HZ3  polymer     1 1 139 ? ? ? 
PRD_000723 H45 H45 H  0 1 N N N -63.909 -42.827 22.084 -63.909 -42.827 22.084 FHO 6  H    polymer     1 1 140 ? ? ? 
PRD_000723 H46 H46 H  0 1 N N N -62.940 -42.665 24.164 -62.940 -42.665 24.164 FHO 6  HA   polymer     1 1 141 ? ? ? 
PRD_000723 H47 H47 H  0 0 N N N -65.793 -42.296 25.098 -65.793 -42.296 25.098 FHO 6  HB1C polymer     1 1 142 ? ? ? 
PRD_000723 H48 H48 H  0 0 N N N -64.289 -41.781 25.934 -64.289 -41.781 25.934 FHO 6  HB2C polymer     1 1 143 ? ? ? 
PRD_000723 H49 H49 H  0 0 N N N -64.439 -40.673 23.251 -64.439 -40.673 23.250 FHO 6  HG1C polymer     1 1 144 ? ? ? 
PRD_000723 H50 H50 H  0 0 N N N -65.901 -40.271 24.214 -65.901 -40.271 24.214 FHO 6  HG2C polymer     1 1 145 ? ? ? 
PRD_000723 H51 H51 H  0 0 N N N -64.616 -39.175 25.905 -64.616 -39.175 25.905 FHO 6  HD1C polymer     1 1 146 ? ? ? 
PRD_000723 H52 H52 H  0 0 N N N -63.081 -39.920 25.344 -63.081 -39.920 25.344 FHO 6  HD2C polymer     1 1 147 ? ? ? 
PRD_000723 H53 H53 H  0 1 N N N -63.146 -37.106 25.400 -63.146 -37.106 25.400 FHO 6  HZ   polymer     1 1 148 ? ? ? 
PRD_000723 H54 H54 H  0 1 N N N -65.740 -43.582 25.879 -65.741 -43.582 25.879 THR 7  H    polymer     1 1 149 ? ? ? 
PRD_000723 H55 H55 H  0 1 N N N -64.045 -45.548 27.339 -64.045 -45.548 27.339 THR 7  HA   polymer     1 1 150 ? ? ? 
PRD_000723 H56 H56 H  0 1 N N N -63.940 -43.468 28.525 -63.940 -43.468 28.525 THR 7  HB   polymer     1 1 151 ? ? ? 
PRD_000723 H57 H57 H  0 1 N N N -65.715 -45.356 29.692 -65.715 -45.356 29.692 THR 7  HG1  polymer     1 1 152 ? ? ? 
PRD_000723 H58 H58 H  0 0 N N N -65.929 -42.200 29.342 -65.929 -42.200 29.342 THR 7  HG21 polymer     1 1 153 ? ? ? 
PRD_000723 H59 H59 H  0 0 N N N -65.845 -42.257 27.549 -65.845 -42.257 27.549 THR 7  HG22 polymer     1 1 154 ? ? ? 
PRD_000723 H60 H60 H  0 0 N N N -67.001 -43.314 28.428 -67.001 -43.314 28.428 THR 7  HG23 polymer     1 1 155 ? ? ? 
PRD_000723 H61 H61 H  0 1 N N N -65.483 -46.759 25.655 -65.483 -46.759 25.655 THR 8  H    polymer     1 1 156 ? ? ? 
PRD_000723 H62 H62 H  0 1 N N N -67.616 -48.267 26.828 -67.616 -48.267 26.828 THR 8  HA   polymer     1 1 157 ? ? ? 
PRD_000723 H63 H63 H  0 1 N N N -69.489 -47.057 26.379 -69.489 -47.057 26.379 THR 8  HB   polymer     1 1 158 ? ? ? 
PRD_000723 H64 H64 H  0 1 N N N -69.977 -46.736 24.103 -69.977 -46.736 24.103 THR 8  HG1  polymer     1 1 159 ? ? ? 
PRD_000723 H65 H65 H  0 0 N N N -69.490 -44.807 25.339 -69.490 -44.807 25.340 THR 8  HG21 polymer     1 1 160 ? ? ? 
PRD_000723 H66 H66 H  0 0 N N N -68.198 -44.946 26.580 -68.198 -44.946 26.580 THR 8  HG22 polymer     1 1 161 ? ? ? 
PRD_000723 H67 H67 H  0 0 N N N -67.781 -45.035 24.835 -67.781 -45.035 24.835 THR 8  HG23 polymer     1 1 162 ? ? ? 
PRD_000723 H68 H68 H  0 1 N N N -68.234 -26.277 25.545 -68.234 -26.277 25.545 PVE 9  H24  non-polymer 2 2 163 ? ? ? 
PRD_000723 H69 H69 H  0 0 N N N -68.293 -25.292 21.972 -68.293 -25.292 21.972 PVE 9  H211 non-polymer 2 2 164 ? ? ? 
PRD_000723 H70 H70 H  0 0 N N N -67.163 -26.658 22.262 -67.163 -26.658 22.262 PVE 9  H212 non-polymer 2 2 165 ? ? ? 
PRD_000723 H71 H71 H  0 0 N N N -70.132 -27.036 21.629 -70.132 -27.036 21.629 PVE 9  H201 non-polymer 2 2 166 ? ? ? 
PRD_000723 H72 H72 H  0 0 N N N -68.845 -27.014 20.376 -68.845 -27.014 20.376 PVE 9  H202 non-polymer 2 2 167 ? ? ? 
PRD_000723 H73 H73 H  0 1 N N N -68.902 -29.208 19.762 -68.902 -29.208 19.762 PVE 9  H17  non-polymer 2 2 168 ? ? ? 
PRD_000723 H74 H74 H  0 1 N N N -66.353 -30.765 20.411 -66.353 -30.765 20.411 PVE 9  H4   non-polymer 2 2 169 ? ? ? 
PRD_000723 H75 H75 H  0 1 N N N -64.805 -32.615 20.469 -64.805 -32.616 20.469 PVE 9  H5   non-polymer 2 2 170 ? ? ? 
PRD_000723 H76 H76 H  0 1 N N N -68.402 -35.678 21.887 -68.402 -35.678 21.887 PVE 9  H8   non-polymer 2 2 171 ? ? ? 
PRD_000723 H77 H77 H  0 1 N N N -69.988 -34.727 22.620 -69.988 -34.728 22.620 PVE 9  H14  non-polymer 2 2 172 ? ? ? 
PRD_000723 H78 H78 H  0 0 N N N -72.345 -33.827 22.700 -72.345 -33.827 22.700 PVE 9  H131 non-polymer 2 2 173 ? ? ? 
PRD_000723 H79 H79 H  0 0 N N N -71.129 -32.921 23.663 -71.129 -32.921 23.663 PVE 9  H132 non-polymer 2 2 174 ? ? ? 
PRD_000723 H80 H80 H  0 1 N N N -70.806 -30.236 21.220 -70.806 -30.236 21.220 PVE 9  H11  non-polymer 2 2 175 ? ? ? 
PRD_000723 H81 H81 H  0 0 N N N -72.419 -31.220 22.709 -72.419 -31.220 22.709 PVE 9  H121 non-polymer 2 2 176 ? ? ? 
PRD_000723 H82 H82 H  0 0 N N N -72.592 -32.083 21.143 -72.592 -32.083 21.143 PVE 9  H122 non-polymer 2 2 177 ? ? ? 
# 
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_000723 N1  C1  SING N N 1   
PRD_000723 N1  H1  SING N N 2   
PRD_000723 C1  C2  SING N N 3   
PRD_000723 C1  C3  SING N N 4   
PRD_000723 C1  H2  SING N N 5   
PRD_000723 C2  O1  DOUB N N 6   
PRD_000723 C3  O2  SING N N 7   
PRD_000723 C3  H3  SING N N 8   
PRD_000723 C3  H4  SING N N 9   
PRD_000723 O2  H5  SING N N 10  
PRD_000723 N2  C4  SING N N 11  
PRD_000723 N2  H6  SING N N 12  
PRD_000723 C4  C5  SING N N 13  
PRD_000723 C4  C6  SING N N 14  
PRD_000723 C4  H7  SING N N 15  
PRD_000723 C5  O3  DOUB N N 16  
PRD_000723 C6  C7  SING N N 17  
PRD_000723 C6  H8  SING N N 18  
PRD_000723 C6  H9  SING N N 19  
PRD_000723 C7  C8  SING N N 20  
PRD_000723 C7  H10 SING N N 21  
PRD_000723 C7  H11 SING N N 22  
PRD_000723 C8  N3  SING N N 23  
PRD_000723 C8  H12 SING N N 24  
PRD_000723 C8  H13 SING N N 25  
PRD_000723 N3  C9  SING N N 26  
PRD_000723 N3  H14 SING N N 27  
PRD_000723 C9  N4  SING N N 28  
PRD_000723 C9  N5  DOUB N N 29  
PRD_000723 N4  H15 SING N N 30  
PRD_000723 N4  H16 SING N N 31  
PRD_000723 N5  H17 SING N N 32  
PRD_000723 N5  H18 SING N N 33  
PRD_000723 N6  C10 SING N N 34  
PRD_000723 N6  H19 SING N N 35  
PRD_000723 C10 C11 SING N N 36  
PRD_000723 C10 C12 SING N N 37  
PRD_000723 C10 H20 SING N N 38  
PRD_000723 C11 O4  DOUB N N 39  
PRD_000723 C12 O5  SING N N 40  
PRD_000723 C12 H21 SING N N 41  
PRD_000723 C12 H22 SING N N 42  
PRD_000723 O5  H23 SING N N 43  
PRD_000723 N7  C13 SING N N 44  
PRD_000723 C13 C14 SING N N 45  
PRD_000723 C13 C18 SING N N 46  
PRD_000723 C14 C15 SING N N 47  
PRD_000723 C15 C16 SING N N 48  
PRD_000723 C16 N8  SING N N 49  
PRD_000723 N8  O6  SING N N 50  
PRD_000723 N8  C17 SING N N 51  
PRD_000723 C17 O7  DOUB N N 52  
PRD_000723 C18 O8  DOUB N N 53  
PRD_000723 N7  H24 SING N N 54  
PRD_000723 C13 H25 SING N N 55  
PRD_000723 C14 H26 SING N N 56  
PRD_000723 C14 H27 SING N N 57  
PRD_000723 C15 H28 SING N N 58  
PRD_000723 C15 H29 SING N N 59  
PRD_000723 C16 H30 SING N N 60  
PRD_000723 C16 H31 SING N N 61  
PRD_000723 C17 H32 SING N N 62  
PRD_000723 N9  C19 SING N N 63  
PRD_000723 N9  H33 SING N N 64  
PRD_000723 C19 C20 SING N N 65  
PRD_000723 C19 C21 SING N N 66  
PRD_000723 C19 H34 SING N N 67  
PRD_000723 C20 O9  DOUB N N 68  
PRD_000723 C21 C22 SING N N 69  
PRD_000723 C21 H35 SING N N 70  
PRD_000723 C21 H36 SING N N 71  
PRD_000723 C22 C23 SING N N 72  
PRD_000723 C22 H37 SING N N 73  
PRD_000723 C22 H38 SING N N 74  
PRD_000723 C23 C24 SING N N 75  
PRD_000723 C23 H39 SING N N 76  
PRD_000723 C23 H40 SING N N 77  
PRD_000723 C24 N10 SING N N 78  
PRD_000723 C24 H41 SING N N 79  
PRD_000723 C24 H42 SING N N 80  
PRD_000723 N10 H43 SING N N 81  
PRD_000723 N10 H44 SING N N 82  
PRD_000723 N11 C25 SING N N 83  
PRD_000723 C25 C26 SING N N 84  
PRD_000723 C25 C30 SING N N 85  
PRD_000723 C26 C27 SING N N 86  
PRD_000723 C27 C28 SING N N 87  
PRD_000723 C28 N12 SING N N 88  
PRD_000723 N12 O10 SING N N 89  
PRD_000723 N12 C29 SING N N 90  
PRD_000723 C29 O11 DOUB N N 91  
PRD_000723 C30 O12 DOUB N N 92  
PRD_000723 N11 H45 SING N N 93  
PRD_000723 C25 H46 SING N N 94  
PRD_000723 C26 H47 SING N N 95  
PRD_000723 C26 H48 SING N N 96  
PRD_000723 C27 H49 SING N N 97  
PRD_000723 C27 H50 SING N N 98  
PRD_000723 C28 H51 SING N N 99  
PRD_000723 C28 H52 SING N N 100 
PRD_000723 C29 H53 SING N N 101 
PRD_000723 N13 C31 SING N N 102 
PRD_000723 N13 H54 SING N N 103 
PRD_000723 C31 C32 SING N N 104 
PRD_000723 C31 C33 SING N N 105 
PRD_000723 C31 H55 SING N N 106 
PRD_000723 C32 O13 DOUB N N 107 
PRD_000723 C33 O14 SING N N 108 
PRD_000723 C33 C34 SING N N 109 
PRD_000723 C33 H56 SING N N 110 
PRD_000723 O14 H57 SING N N 111 
PRD_000723 C34 H58 SING N N 112 
PRD_000723 C34 H59 SING N N 113 
PRD_000723 C34 H60 SING N N 114 
PRD_000723 N14 C35 SING N N 115 
PRD_000723 N14 H61 SING N N 116 
PRD_000723 C35 C36 SING N N 117 
PRD_000723 C35 C37 SING N N 118 
PRD_000723 C35 H62 SING N N 119 
PRD_000723 C36 O15 DOUB N N 120 
PRD_000723 C37 O16 SING N N 121 
PRD_000723 C37 C38 SING N N 122 
PRD_000723 C37 H63 SING N N 123 
PRD_000723 O16 H64 SING N N 124 
PRD_000723 C38 H65 SING N N 125 
PRD_000723 C38 H66 SING N N 126 
PRD_000723 C38 H67 SING N N 127 
PRD_000723 O17 C39 DOUB N N 128 
PRD_000723 C39 O18 SING N N 129 
PRD_000723 C39 C40 SING N N 130 
PRD_000723 C40 C41 SING N N 131 
PRD_000723 C41 C42 SING N N 132 
PRD_000723 C42 O19 DOUB N N 133 
PRD_000723 C42 N15 SING N N 134 
PRD_000723 N15 C43 SING N N 135 
PRD_000723 C43 C44 DOUB Y N 136 
PRD_000723 C43 C53 SING Y N 137 
PRD_000723 C44 C45 SING Y N 138 
PRD_000723 C45 C46 SING Y N 139 
PRD_000723 C45 C50 DOUB Y N 140 
PRD_000723 C46 C47 DOUB Y N 141 
PRD_000723 C47 O20 SING N N 142 
PRD_000723 C47 C48 SING Y N 143 
PRD_000723 C48 O21 SING N N 144 
PRD_000723 C48 C49 DOUB Y N 145 
PRD_000723 C49 C50 SING Y N 146 
PRD_000723 C50 N16 SING Y N 147 
PRD_000723 N16 C51 SING N N 148 
PRD_000723 N16 C53 DOUB Y N 149 
PRD_000723 C51 C52 SING N N 150 
PRD_000723 C51 C55 SING N N 151 
PRD_000723 C52 O22 DOUB N N 152 
PRD_000723 C53 N17 SING N N 153 
PRD_000723 N17 C54 SING N N 154 
PRD_000723 C54 C55 SING N N 155 
PRD_000723 O18 H68 SING N N 156 
PRD_000723 C40 H69 SING N N 157 
PRD_000723 C40 H70 SING N N 158 
PRD_000723 C41 H71 SING N N 159 
PRD_000723 C41 H72 SING N N 160 
PRD_000723 N15 H73 SING N N 161 
PRD_000723 C44 H74 SING N N 162 
PRD_000723 C46 H75 SING N N 163 
PRD_000723 C49 H76 SING N N 164 
PRD_000723 C51 H77 SING N N 165 
PRD_000723 C55 H78 SING N N 166 
PRD_000723 C55 H79 SING N N 167 
PRD_000723 N17 H80 SING N N 168 
PRD_000723 C54 H81 SING N N 169 
PRD_000723 C54 H82 SING N N 170 
PRD_000723 C2  N2  SING N N 171 
PRD_000723 C5  N6  SING N N 172 
PRD_000723 C11 N7  SING N N 173 
PRD_000723 C18 N9  SING N N 174 
PRD_000723 C20 N11 SING N N 175 
PRD_000723 C30 N13 SING N N 176 
PRD_000723 N1  C52 SING N N 177 
PRD_000723 O7  FE1 SING N N 178 
PRD_000723 O10 FE1 SING N N 179 
PRD_000723 O11 FE1 SING N N 180 
PRD_000723 O6  FE1 SING N N 181 
PRD_000723 O20 FE1 SING N N 182 
PRD_000723 O21 FE1 SING N N 183 
PRD_000723 C32 N14 SING N N 184 
PRD_000723 N10 C36 SING N N 185 
# 
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_000723 SMILES           ACDLabs              12.01 "O=C(O)CCC(=O)Nc3cc9c2cc8o[Fe+3]615(ocn(o1)CCCC7C(=O)NC(C(=O)NC(C(=O)[NH2+]CCCCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C4[n+]2c3NCC4)CO)CCCNC(=[NH2+])\N)CO)CCCn(o5)co6)C(=O)N7)C(O)C)C(O)C)oc8c9"                                                                                                                                                                                                                                                                                             
PRD_000723 InChI            InChI                1.03  "InChI=1S/C55H81N17O22.Fe/c1-27(77)43-53(91)59-15-4-3-8-30(46(84)63-33(11-7-19-71(94)26-76)49(87)68-44(28(2)78)54(92)69-43)62-47(85)32(10-6-18-70(93)25-75)65-50(88)35(23-73)66-48(86)31(9-5-16-60-55(56)57)64-51(89)36(24-74)67-52(90)37-14-17-58-45-34(61-41(81)12-13-42(82)83)20-29-21-39(79)40(80)22-38(29)72(37)45;/h20-22,25-28,30-33,35-37,43-44,73-74,77-78H,3-19,23-24H2,1-2H3,(H17,56,57,58,59,60,61,62,63,64,65,66,67,68,69,79,80,81,82,83,84,85,86,87,88,89,90,91,92);/q-2;+7/p+1" 
PRD_000723 InChIKey         InChI                1.03  REEJEWYDVJJOLS-UHFFFAOYSA-O                                                                                                                                                                                                                                                                                                                                                                                                                                                                    
PRD_000723 SMILES_CANONICAL CACTVS               3.370 "C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCC[N@@]3O[Fe+3]456(|O=C[N@](CCC[C@H](NC(=O)[C@@H](CO)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](CO)NC(=O)[C@@H]7CCNc8c(NC(=O)CCC(O)=O)cc9cc(O4)c(O5)cc9[n+]78)C(=O)N[C@@H](CCCC[NH2+]C(=O)[C@@H](NC1=O)[C@@H](C)O)C(=O)N2)O6)|O=C3"                                                                                                                                                                                                                              
PRD_000723 SMILES           CACTVS               3.370 "C[CH](O)[CH]1NC(=O)[CH]2CCC[N]3O[Fe+3]456(|O=C[N](CCC[CH](NC(=O)[CH](CO)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CO)NC(=O)[CH]7CCNc8c(NC(=O)CCC(O)=O)cc9cc(O4)c(O5)cc9[n+]78)C(=O)N[CH](CCCC[NH2+]C(=O)[CH](NC1=O)[CH](C)O)C(=O)N2)O6)|O=C3"                                                                                                                                                                                                                                                     
PRD_000723 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]([C@H]1C(=O)[NH2+]CCCC[C@H]2C(=O)N[C@@H](CCCN3C=O[Fe+3]456(O3)O=CN(O4)CCC[C@@H](C(=O)N2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]7CCNc8[n+]7c9cc(c(cc9cc8NC(=O)CCC(=O)O)O5)O6)CO)CCCNC(=[NH2+])N)CO)C(=O)N[C@H](C(=O)N1)[C@@H](C)O)O"                                                                                                                                                                                                                                           
PRD_000723 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C1C(=O)[NH2+]CCCCC2C(=O)NC(CCCN3C=O[Fe+3]456(O3)O=CN(O4)CCCC(C(=O)N2)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C7CCNc8[n+]7c9cc(c(cc9cc8NC(=O)CCC(=O)O)O5)O6)CO)CCCNC(=[NH2+])N)CO)C(=O)NC(C(=O)N1)C(C)O)O"                                                                                                                                                                                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           PRD_000723 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   12.01 
_pdbx_chem_comp_identifier.identifier        "[N-{[(1R)-5-[(3-carboxypropanoyl)amino]-8,9-di(hydroxy-kappaO)-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-1-yl]carbonyl}-D-seryl-N~5~-[amino(iminio)methyl]-L-ornithyl-D-seryl-N~5~-formyl-kappaO-N-{(3R,6S,9S,12R)-9-{3-[(formyl-kappaO)(hydroxy-kappaO)amino]propyl}-6-[(1R)-1-hydroxyethyl]-3-[(1S)-1-hydroxyethyl]-2,5,8,11-tetraoxo-4,7,10-triaza-1-azoniacyclohexadecan-12-yl}-N~5~-hydroxy-kappaO-L-ornithinamidato(4-)]iron(6+)" 
# 
