data_PRDCC_000728
# 
_chem_comp.id                                    PRD_000728 
_chem_comp.name                                  "Synthetic PYOVERDINE Fe Complex" 
_chem_comp.formula                               "C56 H81 Fe N17 O24" 
_chem_comp.formula_weight                        1432.187 
_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_000728 N1  N1  N  0 1 N N N -71.144 -35.788 19.375 ? ? ? DSN 1  N    polymer     1 1 1   ? ? ? 
PRD_000728 C1  C1  C  0 1 N N R -71.767 -36.247 18.079 ? ? ? DSN 1  CA   polymer     1 1 2   ? ? ? 
PRD_000728 C2  C2  C  0 1 N N N -70.773 -36.226 16.911 ? ? ? DSN 1  C    polymer     1 1 3   ? ? ? 
PRD_000728 O1  O1  O  0 1 N N N -71.072 -35.694 15.827 ? ? ? DSN 1  O    polymer     1 1 4   ? ? ? 
PRD_000728 C3  C3  C  0 1 N N N -72.430 -37.622 18.234 ? ? ? DSN 1  CB   polymer     1 1 5   ? ? ? 
PRD_000728 O2  O2  O  0 1 N N N -71.571 -38.673 17.847 ? ? ? DSN 1  OG   polymer     1 1 6   ? ? ? 
PRD_000728 N2  N2  N  0 1 N N N -69.595 -36.795 17.144 ? ? ? LYS 2  N    polymer     1 1 7   ? ? ? 
PRD_000728 C4  C4  C  0 1 N N S -68.613 -36.852 16.084 ? ? ? LYS 2  CA   polymer     1 1 8   ? ? ? 
PRD_000728 C5  C5  C  0 1 N N N -68.480 -38.229 15.443 ? ? ? LYS 2  C    polymer     1 1 9   ? ? ? 
PRD_000728 O3  O3  O  0 1 N N N -67.825 -38.369 14.402 ? ? ? LYS 2  O    polymer     1 1 10  ? ? ? 
PRD_000728 C6  C6  C  0 1 N N N -67.275 -36.280 16.564 ? ? ? LYS 2  CB   polymer     1 1 11  ? ? ? 
PRD_000728 C7  C7  C  0 1 N N N -67.333 -34.765 16.982 ? ? ? LYS 2  CG   polymer     1 1 12  ? ? ? 
PRD_000728 C8  C8  C  0 1 N N N -67.918 -33.805 15.930 ? ? ? LYS 2  CD   polymer     1 1 13  ? ? ? 
PRD_000728 C9  C9  C  0 1 N N N -68.432 -32.519 16.578 ? ? ? LYS 2  CE   polymer     1 1 14  ? ? ? 
PRD_000728 N3  N3  N  1 1 N N N -68.959 -31.496 15.593 ? ? ? LYS 2  NZ   polymer     1 1 15  ? ? ? 
PRD_000728 N4  N4  N  0 1 N N N -69.149 -39.220 16.041 ? ? ? GLY 3  N    polymer     1 1 16  ? ? ? 
PRD_000728 C10 C10 C  0 1 N N N -69.160 -40.602 15.568 ? ? ? GLY 3  CA   polymer     1 1 17  ? ? ? 
PRD_000728 C11 C11 C  0 1 N N N -67.983 -41.419 16.078 ? ? ? GLY 3  C    polymer     1 1 18  ? ? ? 
PRD_000728 O4  O4  O  0 1 N N N -67.922 -42.639 15.855 ? ? ? GLY 3  O    polymer     1 1 19  ? ? ? 
PRD_000728 N5  N5  N  0 1 N N N -67.060 -40.747 16.775 ? ? ? FHO 4  N    polymer     1 1 20  ? ? ? 
PRD_000728 C12 C12 C  0 1 N N S -65.791 -41.319 17.227 ? ? ? FHO 4  CA   polymer     1 1 21  ? ? ? 
PRD_000728 C13 C13 C  0 1 N N N -64.954 -40.168 17.742 ? ? ? FHO 4  CB   polymer     1 1 22  ? ? ? 
PRD_000728 C14 C14 C  0 1 N N N -63.554 -40.335 17.200 ? ? ? FHO 4  CG   polymer     1 1 23  ? ? ? 
PRD_000728 C15 C15 C  0 1 N N N -62.403 -39.933 18.089 ? ? ? FHO 4  CD   polymer     1 1 24  ? ? ? 
PRD_000728 N6  N6  N  0 1 N N N -62.584 -38.729 18.928 ? ? ? FHO 4  NE   polymer     1 1 25  ? ? ? 
PRD_000728 O5  O5  O  0 1 N N N -63.632 -38.056 19.096 ? ? ? FHO 4  OZ   polymer     1 1 26  ? ? ? 
PRD_000728 C16 C16 C  0 1 N N N -61.513 -38.425 19.544 ? ? ? FHO 4  CZ   polymer     1 1 27  ? ? ? 
PRD_000728 O6  O6  O  0 1 N N N -61.467 -37.481 20.302 ? ? ? FHO 4  OH   polymer     1 1 28  ? ? ? 
PRD_000728 C17 C17 C  0 1 N N N -65.853 -42.250 18.394 ? ? ? FHO 4  C    polymer     1 1 29  ? ? ? 
PRD_000728 O7  O7  O  0 1 N N N -66.156 -41.832 19.486 ? ? ? FHO 4  O    polymer     1 1 30  ? ? ? 
PRD_000728 N7  N7  N  0 1 N N N -65.554 -43.523 18.189 ? ? ? SER 5  N    polymer     1 1 31  ? ? ? 
PRD_000728 C18 C18 C  0 1 N N S -65.508 -44.518 19.296 ? ? ? SER 5  CA   polymer     1 1 32  ? ? ? 
PRD_000728 C19 C19 C  0 1 N N N -66.747 -44.647 20.185 ? ? ? SER 5  C    polymer     1 1 33  ? ? ? 
PRD_000728 O8  O8  O  0 1 N N N -67.848 -44.817 19.664 ? ? ? SER 5  O    polymer     1 1 34  ? ? ? 
PRD_000728 C20 C20 C  0 1 N N N -64.254 -44.348 20.142 ? ? ? SER 5  CB   polymer     1 1 35  ? ? ? 
PRD_000728 O9  O9  O  0 1 N N N -63.195 -45.097 19.577 ? ? ? SER 5  OG   polymer     1 1 36  ? ? ? 
PRD_000728 N8  N8  N  0 1 N N N -66.519 -44.585 21.519 ? ? ? DSN 6  N    polymer     1 1 37  ? ? ? 
PRD_000728 C21 C21 C  0 1 N N R -67.563 -44.574 22.596 ? ? ? DSN 6  CA   polymer     1 1 38  ? ? ? 
PRD_000728 C22 C22 C  0 1 N N N -68.832 -43.723 22.372 ? ? ? DSN 6  C    polymer     1 1 39  ? ? ? 
PRD_000728 O10 O10 O  0 1 N N N -69.957 -44.222 22.311 ? ? ? DSN 6  O    polymer     1 1 40  ? ? ? 
PRD_000728 C23 C23 C  0 1 N N N -67.910 -45.959 23.092 ? ? ? DSN 6  CB   polymer     1 1 41  ? ? ? 
PRD_000728 O11 O11 O  0 1 N N N -67.233 -46.202 24.312 ? ? ? DSN 6  OG   polymer     1 1 42  ? ? ? 
PRD_000728 N9  N9  N  0 1 N N N -68.608 -42.417 22.199 ? ? ? GLY 7  N    polymer     1 1 43  ? ? ? 
PRD_000728 C24 C24 C  0 1 N N N -69.594 -41.366 22.507 ? ? ? GLY 7  CA   polymer     1 1 44  ? ? ? 
PRD_000728 C25 C25 C  0 1 N N N -69.575 -41.103 24.027 ? ? ? GLY 7  C    polymer     1 1 45  ? ? ? 
PRD_000728 O12 O12 O  0 1 N N N -69.985 -40.032 24.468 ? ? ? GLY 7  O    polymer     1 1 46  ? ? ? 
PRD_000728 N10 N10 N  0 1 N N N -69.093 -42.061 24.827 ? ? ? ORN 8  N    polymer     1 1 47  ? ? ? 
PRD_000728 C26 C26 C  0 1 N N S -69.181 -41.943 26.272 ? ? ? ORN 8  CA   polymer     1 1 48  ? ? ? 
PRD_000728 C27 C27 C  0 1 N N N -69.492 -43.292 26.910 ? ? ? ORN 8  CB   polymer     1 1 49  ? ? ? 
PRD_000728 C28 C28 C  0 1 N N N -69.932 -43.143 28.368 ? ? ? ORN 8  CG   polymer     1 1 50  ? ? ? 
PRD_000728 C29 C29 C  0 1 N N N -69.230 -44.056 29.378 ? ? ? ORN 8  CD   polymer     1 1 51  ? ? ? 
PRD_000728 N11 N11 N  0 1 N N N -67.782 -44.105 29.202 ? ? ? ORN 8  NE   polymer     1 1 52  ? ? ? 
PRD_000728 C30 C30 C  0 1 N N N -67.967 -41.336 26.977 ? ? ? ORN 8  C    polymer     1 1 53  ? ? ? 
PRD_000728 O13 O13 O  0 1 N N N -68.107 -40.743 28.034 ? ? ? ORN 8  O    polymer     1 1 54  ? ? ? 
PRD_000728 N12 N12 N  0 1 N N N -66.773 -41.477 26.423 ? ? ? FH7 9  N    polymer     1 1 55  ? ? ? 
PRD_000728 C31 C31 C  0 1 N N R -65.575 -41.013 27.136 ? ? ? FH7 9  CA   polymer     1 1 56  ? ? ? 
PRD_000728 C32 C32 C  0 1 N N N -64.417 -40.555 26.230 ? ? ? FH7 9  CB   polymer     1 1 57  ? ? ? 
PRD_000728 C33 C33 C  0 1 N N N -64.750 -39.554 25.124 ? ? ? FH7 9  CG   polymer     1 1 58  ? ? ? 
PRD_000728 C34 C34 C  0 1 N N N -63.517 -39.394 24.237 ? ? ? FH7 9  CD   polymer     1 1 59  ? ? ? 
PRD_000728 N13 N13 N  0 1 N N N -63.565 -38.300 23.255 ? ? ? FH7 9  NE   polymer     1 1 60  ? ? ? 
PRD_000728 O14 O14 O  0 1 N N N -64.262 -38.424 22.245 ? ? ? FH7 9  OZ   polymer     1 1 61  ? ? ? 
PRD_000728 C35 C35 C  0 1 N N N -62.848 -37.263 23.431 ? ? ? FH7 9  CZ   polymer     1 1 62  ? ? ? 
PRD_000728 O15 O15 O  0 1 N N N -62.866 -36.372 22.597 ? ? ? FH7 9  OH   polymer     1 1 63  ? ? ? 
PRD_000728 C36 C36 C  0 1 N N N -65.223 -42.243 27.890 ? ? ? FH7 9  C    polymer     1 1 64  ? ? ? 
PRD_000728 O16 O16 O  0 1 N N N -64.765 -43.192 27.273 ? ? ? FH7 9  O    polymer     1 1 65  ? ? ? 
PRD_000728 N14 N14 N  0 1 N N N -65.449 -42.288 29.199 ? ? ? SER 10 N    polymer     1 1 66  ? ? ? 
PRD_000728 C37 C37 C  0 1 N N S -65.533 -43.604 29.832 ? ? ? SER 10 CA   polymer     1 1 67  ? ? ? 
PRD_000728 C38 C38 C  0 1 N N N -66.992 -43.937 30.175 ? ? ? SER 10 C    polymer     1 1 68  ? ? ? 
PRD_000728 O17 O17 O  0 1 N N N -67.494 -43.477 31.192 ? ? ? SER 10 O    polymer     1 1 69  ? ? ? 
PRD_000728 C39 C39 C  0 1 N N N -64.652 -43.694 31.062 ? ? ? SER 10 CB   polymer     1 1 70  ? ? ? 
PRD_000728 O18 O18 O  0 1 N N N -65.095 -42.807 32.057 ? ? ? SER 10 OG   polymer     1 1 71  ? ? ? 
PRD_000728 O19 O19 O  0 1 N N N -68.596 -28.729 21.878 ? ? ? PVE 11 O23  non-polymer 2 2 72  ? ? ? 
PRD_000728 C40 C40 C  0 1 N N N -68.894 -27.543 21.541 ? ? ? PVE 11 C22  non-polymer 2 2 73  ? ? ? 
PRD_000728 O20 O20 O  0 1 N N N -69.354 -26.676 22.339 ? ? ? PVE 11 O24  non-polymer 2 2 74  ? ? ? 
PRD_000728 C41 C41 C  0 1 N N N -68.673 -27.098 20.103 ? ? ? PVE 11 C21  non-polymer 2 2 75  ? ? ? 
PRD_000728 C42 C42 C  0 1 N N N -69.625 -27.744 19.088 ? ? ? PVE 11 C20  non-polymer 2 2 76  ? ? ? 
PRD_000728 C43 C43 C  0 1 N N N -69.165 -28.964 18.906 ? ? ? PVE 11 C18  non-polymer 2 2 77  ? ? ? 
PRD_000728 O21 O21 O  0 1 N N N -69.323 -29.514 17.819 ? ? ? PVE 11 O19  non-polymer 2 2 78  ? ? ? 
PRD_000728 N15 N15 N  0 1 N N N -68.752 -29.534 20.061 ? ? ? PVE 11 N17  non-polymer 2 2 79  ? ? ? 
PRD_000728 C44 C44 C  0 1 Y N N -68.420 -30.912 20.193 ? ? ? PVE 11 C3   non-polymer 2 2 80  ? ? ? 
PRD_000728 C45 C45 C  0 1 Y N N -67.089 -31.399 20.085 ? ? ? PVE 11 C4   non-polymer 2 2 81  ? ? ? 
PRD_000728 C46 C46 C  0 1 Y N N -66.801 -32.778 20.223 ? ? ? PVE 11 C10  non-polymer 2 2 82  ? ? ? 
PRD_000728 C47 C47 C  0 1 Y N N -65.498 -33.245 20.109 ? ? ? PVE 11 C5   non-polymer 2 2 83  ? ? ? 
PRD_000728 C48 C48 C  0 1 Y N N -65.213 -34.623 20.255 ? ? ? PVE 11 C6   non-polymer 2 2 84  ? ? ? 
PRD_000728 O22 O22 O  0 1 N N N -63.932 -35.122 20.161 ? ? ? PVE 11 O25  non-polymer 2 2 85  ? ? ? 
PRD_000728 C49 C49 C  0 1 Y N N -66.221 -35.546 20.514 ? ? ? PVE 11 C7   non-polymer 2 2 86  ? ? ? 
PRD_000728 O23 O23 O  0 1 N N N -65.805 -36.855 20.649 ? ? ? PVE 11 O26  non-polymer 2 2 87  ? ? ? 
PRD_000728 C50 C50 C  0 1 Y N N -67.554 -35.083 20.624 ? ? ? PVE 11 C8   non-polymer 2 2 88  ? ? ? 
PRD_000728 C51 C51 C  0 1 Y N N -67.849 -33.700 20.488 ? ? ? PVE 11 C9   non-polymer 2 2 89  ? ? ? 
PRD_000728 N16 N16 N  1 1 Y N N -69.124 -33.201 20.595 ? ? ? PVE 11 N1   non-polymer 2 2 90  ? ? ? 
PRD_000728 C52 C52 C  0 1 N N S -70.232 -34.128 20.860 ? ? ? PVE 11 C14  non-polymer 2 2 91  ? ? ? 
PRD_000728 C53 C53 C  0 1 N N N -70.732 -34.588 19.515 ? ? ? PVE 11 C15  non-polymer 2 2 92  ? ? ? 
PRD_000728 O24 O24 O  0 1 N N N -70.574 -33.841 18.551 ? ? ? PVE 11 O16  non-polymer 2 2 93  ? ? ? 
PRD_000728 C54 C54 C  0 1 Y N N -69.417 -31.852 20.446 ? ? ? PVE 11 C2   non-polymer 2 2 94  ? ? ? 
PRD_000728 N17 N17 N  0 1 N N N -70.690 -31.374 20.552 ? ? ? PVE 11 N11  non-polymer 2 2 95  ? ? ? 
PRD_000728 C55 C55 C  0 1 N N N -71.860 -32.209 20.769 ? ? ? PVE 11 C12  non-polymer 2 2 96  ? ? ? 
PRD_000728 C56 C56 C  0 1 N N N -71.343 -33.380 21.591 ? ? ? PVE 11 C13  non-polymer 2 2 97  ? ? ? 
PRD_000728 FE1 FE1 FE 3 0 N N N -63.743 -37.023 20.868 ? ? ? FE  12 FE   non-polymer 3 3 98  ? ? ? 
PRD_000728 H1  H1  H  0 1 N N N -71.053 -36.433 20.134 ? ? ? DSN 1  H    polymer     1 1 99  ? ? ? 
PRD_000728 H2  H2  H  0 1 N N N -72.566 -35.533 17.832 ? ? ? DSN 1  HA   polymer     1 1 100 ? ? ? 
PRD_000728 H3  H3  H  0 1 N N N -72.711 -37.763 19.288 ? ? ? DSN 1  HB2  polymer     1 1 101 ? ? ? 
PRD_000728 H4  H4  H  0 1 N N N -73.333 -37.653 17.607 ? ? ? DSN 1  HB3  polymer     1 1 102 ? ? ? 
PRD_000728 H5  H5  H  0 1 N N N -72.017 -39.504 17.958 ? ? ? DSN 1  HG   polymer     1 1 103 ? ? ? 
PRD_000728 H6  H6  H  0 1 N N N -69.390 -37.180 18.044 ? ? ? LYS 2  H    polymer     1 1 104 ? ? ? 
PRD_000728 H7  H7  H  0 1 N N N -68.962 -36.178 15.287 ? ? ? LYS 2  HA   polymer     1 1 105 ? ? ? 
PRD_000728 H8  H8  H  0 1 N N N -66.942 -36.865 17.434 ? ? ? LYS 2  HB2  polymer     1 1 106 ? ? ? 
PRD_000728 H9  H9  H  0 1 N N N -66.543 -36.385 15.750 ? ? ? LYS 2  HB3  polymer     1 1 107 ? ? ? 
PRD_000728 H10 H10 H  0 1 N N N -67.949 -34.688 17.890 ? ? ? LYS 2  HG2  polymer     1 1 108 ? ? ? 
PRD_000728 H11 H11 H  0 1 N N N -66.307 -34.437 17.206 ? ? ? LYS 2  HG3  polymer     1 1 109 ? ? ? 
PRD_000728 H12 H12 H  0 1 N N N -67.134 -33.551 15.201 ? ? ? LYS 2  HD2  polymer     1 1 110 ? ? ? 
PRD_000728 H13 H13 H  0 1 N N N -68.751 -34.304 15.413 ? ? ? LYS 2  HD3  polymer     1 1 111 ? ? ? 
PRD_000728 H14 H14 H  0 1 N N N -69.245 -32.783 17.270 ? ? ? LYS 2  HE2  polymer     1 1 112 ? ? ? 
PRD_000728 H15 H15 H  0 1 N N N -67.605 -32.062 17.141 ? ? ? LYS 2  HE3  polymer     1 1 113 ? ? ? 
PRD_000728 H16 H16 H  0 1 N N N -69.275 -30.687 16.089 ? ? ? LYS 2  HZ1  polymer     1 1 114 ? ? ? 
PRD_000728 H17 H17 H  0 1 N N N -68.229 -31.235 14.961 ? ? ? LYS 2  HZ2  polymer     1 1 115 ? ? ? 
PRD_000728 H18 H18 H  0 1 N N N -69.720 -31.890 15.078 ? ? ? LYS 2  HZ3  polymer     1 1 116 ? ? ? 
PRD_000728 H19 H19 H  0 1 N N N -69.675 -39.002 16.863 ? ? ? GLY 3  H    polymer     1 1 117 ? ? ? 
PRD_000728 H20 H20 H  0 1 N N N -70.091 -41.080 15.907 ? ? ? GLY 3  HA2  polymer     1 1 118 ? ? ? 
PRD_000728 H21 H21 H  0 1 N N N -69.131 -40.595 14.468 ? ? ? GLY 3  HA3  polymer     1 1 119 ? ? ? 
PRD_000728 H22 H22 H  0 1 N N N -67.249 -39.792 17.002 ? ? ? FHO 4  H    polymer     1 1 120 ? ? ? 
PRD_000728 H23 H23 H  0 1 N N N -65.272 -41.806 16.388 ? ? ? FHO 4  HA   polymer     1 1 121 ? ? ? 
PRD_000728 H24 H24 H  0 0 N N N -65.378 -39.214 17.396 ? ? ? FHO 4  HB1C polymer     1 1 122 ? ? ? 
PRD_000728 H25 H25 H  0 0 N N N -64.934 -40.183 18.842 ? ? ? FHO 4  HB2C polymer     1 1 123 ? ? ? 
PRD_000728 H26 H26 H  0 0 N N N -63.422 -41.399 16.954 ? ? ? FHO 4  HG1C polymer     1 1 124 ? ? ? 
PRD_000728 H27 H27 H  0 0 N N N -63.484 -39.734 16.281 ? ? ? FHO 4  HG2C polymer     1 1 125 ? ? ? 
PRD_000728 H28 H28 H  0 0 N N N -62.195 -40.777 18.763 ? ? ? FHO 4  HD1C polymer     1 1 126 ? ? ? 
PRD_000728 H29 H29 H  0 0 N N N -61.531 -39.757 17.442 ? ? ? FHO 4  HD2C polymer     1 1 127 ? ? ? 
PRD_000728 H30 H30 H  0 1 N N N -60.626 -39.021 19.388 ? ? ? FHO 4  HZ   polymer     1 1 128 ? ? ? 
PRD_000728 H31 H31 H  0 1 N N N -65.352 -43.827 17.258 ? ? ? SER 5  H    polymer     1 1 129 ? ? ? 
PRD_000728 H32 H32 H  0 1 N N N -65.399 -45.498 18.809 ? ? ? SER 5  HA   polymer     1 1 130 ? ? ? 
PRD_000728 H33 H33 H  0 1 N N N -63.975 -43.285 20.173 ? ? ? SER 5  HB2  polymer     1 1 131 ? ? ? 
PRD_000728 H34 H34 H  0 1 N N N -64.451 -44.705 21.164 ? ? ? SER 5  HB3  polymer     1 1 132 ? ? ? 
PRD_000728 H35 H35 H  0 1 N N N -62.413 -44.990 20.106 ? ? ? SER 5  HG   polymer     1 1 133 ? ? ? 
PRD_000728 H36 H36 H  0 1 N N N -65.564 -44.543 21.814 ? ? ? DSN 6  H    polymer     1 1 134 ? ? ? 
PRD_000728 H37 H37 H  0 1 N N N -67.068 -44.094 23.453 ? ? ? DSN 6  HA   polymer     1 1 135 ? ? ? 
PRD_000728 H38 H38 H  0 1 N N N -68.996 -46.030 23.254 ? ? ? DSN 6  HB2  polymer     1 1 136 ? ? ? 
PRD_000728 H39 H39 H  0 1 N N N -67.601 -46.705 22.345 ? ? ? DSN 6  HB3  polymer     1 1 137 ? ? ? 
PRD_000728 H40 H40 H  0 1 N N N -67.449 -47.072 24.627 ? ? ? DSN 6  HG   polymer     1 1 138 ? ? ? 
PRD_000728 H41 H41 H  0 1 N N N -67.718 -42.136 21.839 ? ? ? GLY 7  H    polymer     1 1 139 ? ? ? 
PRD_000728 H42 H42 H  0 1 N N N -69.333 -40.443 21.968 ? ? ? GLY 7  HA2  polymer     1 1 140 ? ? ? 
PRD_000728 H43 H43 H  0 1 N N N -70.597 -41.698 22.201 ? ? ? GLY 7  HA3  polymer     1 1 141 ? ? ? 
PRD_000728 H44 H44 H  0 1 N N N -68.666 -42.870 24.424 ? ? ? ORN 8  H    polymer     1 1 142 ? ? ? 
PRD_000728 H45 H45 H  0 1 N N N -70.034 -41.286 26.497 ? ? ? ORN 8  HA   polymer     1 1 143 ? ? ? 
PRD_000728 H46 H46 H  0 1 N N N -70.300 -43.777 26.342 ? ? ? ORN 8  HB2  polymer     1 1 144 ? ? ? 
PRD_000728 H47 H47 H  0 1 N N N -68.590 -43.920 26.873 ? ? ? ORN 8  HB3  polymer     1 1 145 ? ? ? 
PRD_000728 H48 H48 H  0 1 N N N -69.747 -42.102 28.671 ? ? ? ORN 8  HG2  polymer     1 1 146 ? ? ? 
PRD_000728 H49 H49 H  0 1 N N N -71.011 -43.353 28.417 ? ? ? ORN 8  HG3  polymer     1 1 147 ? ? ? 
PRD_000728 H50 H50 H  0 1 N N N -69.446 -43.687 30.391 ? ? ? ORN 8  HD2  polymer     1 1 148 ? ? ? 
PRD_000728 H51 H51 H  0 1 N N N -69.630 -45.074 29.265 ? ? ? ORN 8  HD3  polymer     1 1 149 ? ? ? 
PRD_000728 H52 H52 H  0 1 N N N -67.406 -44.275 28.291 ? ? ? ORN 8  HE2  polymer     1 1 150 ? ? ? 
PRD_000728 H53 H53 H  0 1 N N N -66.687 -41.899 25.520 ? ? ? FH7 9  H2   polymer     1 1 151 ? ? ? 
PRD_000728 H54 H54 H  0 1 N N N -65.835 -40.203 27.833 ? ? ? FH7 9  HA   polymer     1 1 152 ? ? ? 
PRD_000728 H55 H55 H  0 0 N N N -63.654 -40.094 26.875 ? ? ? FH7 9  HB1C polymer     1 1 153 ? ? ? 
PRD_000728 H56 H56 H  0 0 N N N -63.998 -41.452 25.750 ? ? ? FH7 9  HB2C polymer     1 1 154 ? ? ? 
PRD_000728 H57 H57 H  0 0 N N N -65.593 -39.928 24.525 ? ? ? FH7 9  HG1C polymer     1 1 155 ? ? ? 
PRD_000728 H58 H58 H  0 0 N N N -65.017 -38.584 25.568 ? ? ? FH7 9  HG2C polymer     1 1 156 ? ? ? 
PRD_000728 H59 H59 H  0 0 N N N -62.651 -39.219 24.893 ? ? ? FH7 9  HD1C polymer     1 1 157 ? ? ? 
PRD_000728 H60 H60 H  0 0 N N N -63.375 -40.335 23.685 ? ? ? FH7 9  HD2C polymer     1 1 158 ? ? ? 
PRD_000728 H61 H61 H  0 1 N N N -62.229 -37.172 24.311 ? ? ? FH7 9  HZ   polymer     1 1 159 ? ? ? 
PRD_000728 H62 H62 H  0 1 N N N -65.558 -41.450 29.733 ? ? ? SER 10 H    polymer     1 1 160 ? ? ? 
PRD_000728 H63 H63 H  0 1 N N N -65.182 -44.358 29.112 ? ? ? SER 10 HA   polymer     1 1 161 ? ? ? 
PRD_000728 H64 H64 H  0 1 N N N -64.684 -44.721 31.454 ? ? ? SER 10 HB2  polymer     1 1 162 ? ? ? 
PRD_000728 H65 H65 H  0 1 N N N -63.618 -43.439 30.785 ? ? ? SER 10 HB3  polymer     1 1 163 ? ? ? 
PRD_000728 H66 H66 H  0 1 N N N -66.044 -42.775 32.054 ? ? ? SER 10 HG   polymer     1 1 164 ? ? ? 
PRD_000728 H67 H67 H  0 1 N N N -69.435 -27.055 23.206 ? ? ? PVE 11 H24  non-polymer 2 2 165 ? ? ? 
PRD_000728 H68 H68 H  0 0 N N N -68.808 -26.007 20.056 ? ? ? PVE 11 H211 non-polymer 2 2 166 ? ? ? 
PRD_000728 H69 H69 H  0 0 N N N -67.642 -27.353 19.818 ? ? ? PVE 11 H212 non-polymer 2 2 167 ? ? ? 
PRD_000728 H70 H70 H  0 0 N N N -70.650 -27.774 19.487 ? ? ? PVE 11 H201 non-polymer 2 2 168 ? ? ? 
PRD_000728 H71 H71 H  0 0 N N N -69.616 -27.184 18.141 ? ? ? PVE 11 H202 non-polymer 2 2 169 ? ? ? 
PRD_000728 H72 H72 H  0 1 N N N -68.675 -28.952 20.871 ? ? ? PVE 11 H17  non-polymer 2 2 170 ? ? ? 
PRD_000728 H73 H73 H  0 1 N N N -66.284 -30.705 19.894 ? ? ? PVE 11 H4   non-polymer 2 2 171 ? ? ? 
PRD_000728 H74 H74 H  0 1 N N N -64.696 -32.551 19.907 ? ? ? PVE 11 H5   non-polymer 2 2 172 ? ? ? 
PRD_000728 H75 H75 H  0 1 N N N -68.352 -35.786 20.813 ? ? ? PVE 11 H8   non-polymer 2 2 173 ? ? ? 
PRD_000728 H76 H76 H  0 1 N N N -69.894 -34.986 21.459 ? ? ? PVE 11 H14  non-polymer 2 2 174 ? ? ? 
PRD_000728 H77 H77 H  0 0 N N N -72.174 -34.074 21.786 ? ? ? PVE 11 H131 non-polymer 2 2 175 ? ? ? 
PRD_000728 H78 H78 H  0 0 N N N -70.950 -33.001 22.546 ? ? ? PVE 11 H132 non-polymer 2 2 176 ? ? ? 
PRD_000728 H79 H79 H  0 1 N N N -70.827 -30.386 20.476 ? ? ? PVE 11 H11  non-polymer 2 2 177 ? ? ? 
PRD_000728 H80 H80 H  0 0 N N N -72.635 -31.657 21.322 ? ? ? PVE 11 H121 non-polymer 2 2 178 ? ? ? 
PRD_000728 H81 H81 H  0 0 N N N -72.272 -32.558 19.811 ? ? ? PVE 11 H122 non-polymer 2 2 179 ? ? ? 
# 
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_000728 N1  C1  SING N N 1   
PRD_000728 N1  H1  SING N N 2   
PRD_000728 C1  C2  SING N N 3   
PRD_000728 C1  C3  SING N N 4   
PRD_000728 C1  H2  SING N N 5   
PRD_000728 C2  O1  DOUB N N 6   
PRD_000728 C3  O2  SING N N 7   
PRD_000728 C3  H3  SING N N 8   
PRD_000728 C3  H4  SING N N 9   
PRD_000728 O2  H5  SING N N 10  
PRD_000728 N2  C4  SING N N 11  
PRD_000728 N2  H6  SING N N 12  
PRD_000728 C4  C5  SING N N 13  
PRD_000728 C4  C6  SING N N 14  
PRD_000728 C4  H7  SING N N 15  
PRD_000728 C5  O3  DOUB N N 16  
PRD_000728 C6  C7  SING N N 17  
PRD_000728 C6  H8  SING N N 18  
PRD_000728 C6  H9  SING N N 19  
PRD_000728 C7  C8  SING N N 20  
PRD_000728 C7  H10 SING N N 21  
PRD_000728 C7  H11 SING N N 22  
PRD_000728 C8  C9  SING N N 23  
PRD_000728 C8  H12 SING N N 24  
PRD_000728 C8  H13 SING N N 25  
PRD_000728 C9  N3  SING N N 26  
PRD_000728 C9  H14 SING N N 27  
PRD_000728 C9  H15 SING N N 28  
PRD_000728 N3  H16 SING N N 29  
PRD_000728 N3  H17 SING N N 30  
PRD_000728 N3  H18 SING N N 31  
PRD_000728 N4  C10 SING N N 32  
PRD_000728 N4  H19 SING N N 33  
PRD_000728 C10 C11 SING N N 34  
PRD_000728 C10 H20 SING N N 35  
PRD_000728 C10 H21 SING N N 36  
PRD_000728 C11 O4  DOUB N N 37  
PRD_000728 N5  C12 SING N N 38  
PRD_000728 C12 C13 SING N N 39  
PRD_000728 C12 C17 SING N N 40  
PRD_000728 C13 C14 SING N N 41  
PRD_000728 C14 C15 SING N N 42  
PRD_000728 C15 N6  SING N N 43  
PRD_000728 N6  O5  SING N N 44  
PRD_000728 N6  C16 SING N N 45  
PRD_000728 C16 O6  DOUB N N 46  
PRD_000728 C17 O7  DOUB N N 47  
PRD_000728 N5  H22 SING N N 48  
PRD_000728 C12 H23 SING N N 49  
PRD_000728 C13 H24 SING N N 50  
PRD_000728 C13 H25 SING N N 51  
PRD_000728 C14 H26 SING N N 52  
PRD_000728 C14 H27 SING N N 53  
PRD_000728 C15 H28 SING N N 54  
PRD_000728 C15 H29 SING N N 55  
PRD_000728 C16 H30 SING N N 56  
PRD_000728 N7  C18 SING N N 57  
PRD_000728 N7  H31 SING N N 58  
PRD_000728 C18 C19 SING N N 59  
PRD_000728 C18 C20 SING N N 60  
PRD_000728 C18 H32 SING N N 61  
PRD_000728 C19 O8  DOUB N N 62  
PRD_000728 C20 O9  SING N N 63  
PRD_000728 C20 H33 SING N N 64  
PRD_000728 C20 H34 SING N N 65  
PRD_000728 O9  H35 SING N N 66  
PRD_000728 N8  C21 SING N N 67  
PRD_000728 N8  H36 SING N N 68  
PRD_000728 C21 C22 SING N N 69  
PRD_000728 C21 C23 SING N N 70  
PRD_000728 C21 H37 SING N N 71  
PRD_000728 C22 O10 DOUB N N 72  
PRD_000728 C23 O11 SING N N 73  
PRD_000728 C23 H38 SING N N 74  
PRD_000728 C23 H39 SING N N 75  
PRD_000728 O11 H40 SING N N 76  
PRD_000728 N9  C24 SING N N 77  
PRD_000728 N9  H41 SING N N 78  
PRD_000728 C24 C25 SING N N 79  
PRD_000728 C24 H42 SING N N 80  
PRD_000728 C24 H43 SING N N 81  
PRD_000728 C25 O12 DOUB N N 82  
PRD_000728 N10 C26 SING N N 83  
PRD_000728 N10 H44 SING N N 84  
PRD_000728 C26 C27 SING N N 85  
PRD_000728 C26 C30 SING N N 86  
PRD_000728 C26 H45 SING N N 87  
PRD_000728 C27 C28 SING N N 88  
PRD_000728 C27 H46 SING N N 89  
PRD_000728 C27 H47 SING N N 90  
PRD_000728 C28 C29 SING N N 91  
PRD_000728 C28 H48 SING N N 92  
PRD_000728 C28 H49 SING N N 93  
PRD_000728 C29 N11 SING N N 94  
PRD_000728 C29 H50 SING N N 95  
PRD_000728 C29 H51 SING N N 96  
PRD_000728 N11 H52 SING N N 97  
PRD_000728 C30 O13 DOUB N N 98  
PRD_000728 N12 C31 SING N N 99  
PRD_000728 C31 C32 SING N N 100 
PRD_000728 C31 C36 SING N N 101 
PRD_000728 C32 C33 SING N N 102 
PRD_000728 C33 C34 SING N N 103 
PRD_000728 C34 N13 SING N N 104 
PRD_000728 N13 O14 SING N N 105 
PRD_000728 N13 C35 SING N N 106 
PRD_000728 C35 O15 DOUB N N 107 
PRD_000728 C36 O16 DOUB N N 108 
PRD_000728 N12 H53 SING N N 109 
PRD_000728 C31 H54 SING N N 110 
PRD_000728 C32 H55 SING N N 111 
PRD_000728 C32 H56 SING N N 112 
PRD_000728 C33 H57 SING N N 113 
PRD_000728 C33 H58 SING N N 114 
PRD_000728 C34 H59 SING N N 115 
PRD_000728 C34 H60 SING N N 116 
PRD_000728 C35 H61 SING N N 117 
PRD_000728 N14 C37 SING N N 118 
PRD_000728 N14 H62 SING N N 119 
PRD_000728 C37 C38 SING N N 120 
PRD_000728 C37 C39 SING N N 121 
PRD_000728 C37 H63 SING N N 122 
PRD_000728 C38 O17 DOUB N N 123 
PRD_000728 C39 O18 SING N N 124 
PRD_000728 C39 H64 SING N N 125 
PRD_000728 C39 H65 SING N N 126 
PRD_000728 O18 H66 SING N N 127 
PRD_000728 O19 C40 DOUB N N 128 
PRD_000728 C40 O20 SING N N 129 
PRD_000728 C40 C41 SING N N 130 
PRD_000728 C41 C42 SING N N 131 
PRD_000728 C42 C43 SING N N 132 
PRD_000728 C43 O21 DOUB N N 133 
PRD_000728 C43 N15 SING N N 134 
PRD_000728 N15 C44 SING N N 135 
PRD_000728 C44 C45 DOUB Y N 136 
PRD_000728 C44 C54 SING Y N 137 
PRD_000728 C45 C46 SING Y N 138 
PRD_000728 C46 C47 SING Y N 139 
PRD_000728 C46 C51 DOUB Y N 140 
PRD_000728 C47 C48 DOUB Y N 141 
PRD_000728 C48 O22 SING N N 142 
PRD_000728 C48 C49 SING Y N 143 
PRD_000728 C49 O23 SING N N 144 
PRD_000728 C49 C50 DOUB Y N 145 
PRD_000728 C50 C51 SING Y N 146 
PRD_000728 C51 N16 SING Y N 147 
PRD_000728 N16 C52 SING N N 148 
PRD_000728 N16 C54 DOUB Y N 149 
PRD_000728 C52 C53 SING N N 150 
PRD_000728 C52 C56 SING N N 151 
PRD_000728 C53 O24 DOUB N N 152 
PRD_000728 C54 N17 SING N N 153 
PRD_000728 N17 C55 SING N N 154 
PRD_000728 C55 C56 SING N N 155 
PRD_000728 O20 H67 SING N N 156 
PRD_000728 C41 H68 SING N N 157 
PRD_000728 C41 H69 SING N N 158 
PRD_000728 C42 H70 SING N N 159 
PRD_000728 C42 H71 SING N N 160 
PRD_000728 N15 H72 SING N N 161 
PRD_000728 C45 H73 SING N N 162 
PRD_000728 C47 H74 SING N N 163 
PRD_000728 C50 H75 SING N N 164 
PRD_000728 C52 H76 SING N N 165 
PRD_000728 C56 H77 SING N N 166 
PRD_000728 C56 H78 SING N N 167 
PRD_000728 N17 H79 SING N N 168 
PRD_000728 C55 H80 SING N N 169 
PRD_000728 C55 H81 SING N N 170 
PRD_000728 C2  N2  SING N N 171 
PRD_000728 C11 N5  SING N N 172 
PRD_000728 C17 N7  SING N N 173 
PRD_000728 C19 N8  SING N N 174 
PRD_000728 C22 N9  SING N N 175 
PRD_000728 C25 N10 SING N N 176 
PRD_000728 C30 N12 SING N N 177 
PRD_000728 N11 C38 SING N N 178 
PRD_000728 C36 N14 SING N N 179 
PRD_000728 N1  C53 SING N N 180 
PRD_000728 O15 FE1 SING N N 181 
PRD_000728 O14 FE1 SING N N 182 
PRD_000728 O6  FE1 SING N N 183 
PRD_000728 O5  FE1 SING N N 184 
PRD_000728 O22 FE1 SING N N 185 
PRD_000728 O23 FE1 SING N N 186 
PRD_000728 C5  N4  SING N N 187 
# 
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_000728 SMILES           ACDLabs              12.01 "O=C(O)CCC(=O)Nc3cc9c2cc8o[Fe+3]615(ocn(o1)CCCC7C(=O)NC(C(=O)NCCCC(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C4[n+]2c3NCC4)CO)CCCC[NH3+])CCCn(o5)co6)CO)CO)C(=O)N7)CO)oc8c9"                                                                                                                                                                                                                                                                                          
PRD_000728 InChI            InChI                1.03  "InChI=1S/C56H81N17O24.Fe/c57-13-2-1-6-30(65-54(93)38(26-77)70-56(95)39-12-15-58-47-34(64-43(82)10-11-46(85)86)18-29-19-41(80)42(81)20-40(29)73(39)47)48(87)60-21-44(83)63-32(8-4-16-71(96)27-78)52(91)69-37(25-76)55(94)68-36(24-75)50(89)61-22-45(84)62-31-7-3-14-59-49(88)35(23-74)67-53(92)33(66-51(31)90)9-5-17-72(97)28-79;/h18-20,27-28,30-33,35-39,74-77H,1-17,21-26,57H2,(H15,58,59,60,61,62,63,64,65,66,67,68,69,70,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95);/q-2;+7" 
PRD_000728 InChIKey         InChI                1.03  JWTJSISARVZWST-UHFFFAOYSA-N                                                                                                                                                                                                                                                                                                                                                                                                                                                             
PRD_000728 SMILES_CANONICAL CACTVS               3.370 "[NH3+]CCCC[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCNc3c(NC(=O)CCC(O)=O)cc4cc5O[Fe+3]6|78(|O=C[N@@](CCC[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CO)C(=O)N[C@H](CO)C(=O)NCC(=O)N[C@H]9CCCNC(=O)[C@H](CO)NC(=O)[C@@H](CCC[N@](O6)C=O|7)NC9=O)O8)Oc5cc4[n+]23"                                                                                                                                                                                                                                         
PRD_000728 SMILES           CACTVS               3.370 "[NH3+]CCCC[CH]1NC(=O)[CH](CO)NC(=O)[CH]2CCNc3c(NC(=O)CCC(O)=O)cc4cc5O[Fe+3]6|78(|O=C[N](CCC[CH](NC(=O)CNC1=O)C(=O)N[CH](CO)C(=O)N[CH](CO)C(=O)NCC(=O)N[CH]9CCCNC(=O)[CH](CO)NC(=O)[CH](CCC[N](O6)C=O|7)NC9=O)O8)Oc5cc4[n+]23"                                                                                                                                                                                                                                                          
PRD_000728 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c2cc3c4cc2[n+]5c(c1NC(=O)CCC(=O)O)NCC[C@H]5C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H]6CCCN7C=O[Fe+3]8(O3)(O4)(O7)O=CN(O8)CCC[C@@H]9C(=O)N[C@H](C(=O)NCCC[C@@H](C(=O)N9)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](NC6=O)CO)CO)CO)CCCC[NH3+])CO"                                                                                                                                                                                                                                                
PRD_000728 SMILES           "OpenEye OEToolkits" 1.7.6 "c1c2cc3c4cc2[n+]5c(c1NC(=O)CCC(=O)O)NCCC5C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC6CCCN7C=O[Fe+3]8(O3)(O4)(O7)O=CN(O8)CCCC9C(=O)NC(C(=O)NCCCC(C(=O)N9)NC(=O)CNC(=O)C(NC(=O)C(NC6=O)CO)CO)CO)CCCC[NH3+])CO"                                                                                                                                                                                                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           PRD_000728 
_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-6-ammonio-L-norleucylglycyl-N~5~-(formyl-kappaO)-N~5~-(hydroxy-kappaO)-L-ornithyl-L-seryl-D-seryl-N-[(3S,6S,9R)-6-{3-[(formyl-kappaO)(hydroxy-kappaO)amino]propyl}-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclododecan-9-yl]glycinamidato(4-)]iron(5+)" 
# 
