data_PRDCC_000762
# 
_chem_comp.id                                    PRD_000762 
_chem_comp.name                                  "METHANOBACTIN MB-OB3B" 
_chem_comp.formula                               "C45 H56 Cu N10 O16 S5" 
_chem_comp.formula_weight                        1216.855 
_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_000762 C1  C1  C  0 1 N N N -8.278  9.107  4.520  ? ? ? COI 1  C1  polymer     1 1 1   ? ? ? 
PRD_000762 O1  O1  O  0 1 N N N -8.679  9.631  5.687  ? ? ? COI 1  O2  polymer     1 1 2   ? ? ? 
PRD_000762 C2  C2  C  0 1 N N N -9.280  8.403  3.672  ? ? ? COI 1  C2  polymer     1 1 3   ? ? ? 
PRD_000762 O2  O2  O  0 1 N N N -10.503 8.337  4.171  ? ? ? COI 1  O3  polymer     1 1 4   ? ? ? 
PRD_000762 C3  C3  C  0 1 N N N -8.909  7.800  2.359  ? ? ? COI 1  C3  polymer     1 1 5   ? ? ? 
PRD_000762 C4  C4  C  0 1 N N N -9.119  8.789  1.227  ? ? ? COI 1  C4  polymer     1 1 6   ? ? ? 
PRD_000762 C5  C5  C  0 1 N N N -10.615 9.190  1.070  ? ? ? COI 1  C5  polymer     1 1 7   ? ? ? 
PRD_000762 C6  C6  C  0 1 N N N -8.662  8.180  -0.113 ? ? ? COI 1  C6  polymer     1 1 8   ? ? ? 
PRD_000762 N1  N1  N  0 1 N N N -6.969  9.242  4.299  ? ? ? BB9 2  N   polymer     1 1 9   ? ? ? 
PRD_000762 C7  C7  C  0 1 N N N -6.480  9.862  5.390  ? ? ? BB9 2  CA  polymer     1 1 10  ? ? ? 
PRD_000762 C8  C8  C  0 1 N N N -7.507  10.130 6.292  ? ? ? BB9 2  C   polymer     1 1 11  ? ? ? 
PRD_000762 O3  O3  O  0 1 N N N -7.508  10.633 7.428  ? ? ? BB9 2  O   polymer     1 1 12  ? ? ? 
PRD_000762 C9  C9  C  0 1 N N N -5.121  10.139 5.502  ? ? ? BB9 2  CB  polymer     1 1 13  ? ? ? 
PRD_000762 S1  S1  S  0 1 N N N -3.985  9.768  4.297  ? ? ? BB9 2  SG  polymer     1 1 14  ? ? ? 
PRD_000762 N2  N2  N  0 1 N N N -4.705  10.679 6.724  ? ? ? GLY 3  N   polymer     1 1 15  ? ? ? 
PRD_000762 C10 C10 C  0 1 N N N -3.266  10.833 7.096  ? ? ? GLY 3  CA  polymer     1 1 16  ? ? ? 
PRD_000762 C11 C11 C  0 1 N N N -2.557  11.933 6.247  ? ? ? GLY 3  C   polymer     1 1 17  ? ? ? 
PRD_000762 O4  O4  O  0 1 N N N -3.142  12.819 5.611  ? ? ? GLY 3  O   polymer     1 1 18  ? ? ? 
PRD_000762 N3  N3  N  0 1 N N N -1.222  11.765 6.215  ? ? ? SER 4  N   polymer     1 1 19  ? ? ? 
PRD_000762 C12 C12 C  0 1 N N S -0.400  12.807 5.650  ? ? ? SER 4  CA  polymer     1 1 20  ? ? ? 
PRD_000762 C13 C13 C  0 1 N N N -0.283  12.718 4.137  ? ? ? SER 4  C   polymer     1 1 21  ? ? ? 
PRD_000762 O5  O5  O  0 1 N N N 0.445   13.548 3.564  ? ? ? SER 4  O   polymer     1 1 22  ? ? ? 
PRD_000762 C14 C14 C  0 1 N N N 1.002   12.800 6.238  ? ? ? SER 4  CB  polymer     1 1 23  ? ? ? 
PRD_000762 O6  O6  O  0 1 N N N 1.643   11.598 5.847  ? ? ? SER 4  OG  polymer     1 1 24  ? ? ? 
PRD_000762 N4  N4  N  0 1 N N N -1.017  11.791 3.510  ? ? ? CYS 5  N   polymer     1 1 25  ? ? ? 
PRD_000762 C15 C15 C  0 1 N N R -1.211  11.782 2.064  ? ? ? CYS 5  CA  polymer     1 1 26  ? ? ? 
PRD_000762 C16 C16 C  0 1 N N N -2.703  11.983 1.729  ? ? ? CYS 5  C   polymer     1 1 27  ? ? ? 
PRD_000762 O7  O7  O  0 1 N N N -3.156  11.557 0.671  ? ? ? CYS 5  O   polymer     1 1 28  ? ? ? 
PRD_000762 C17 C17 C  0 1 N N N -0.708  10.530 1.426  ? ? ? CYS 5  CB  polymer     1 1 29  ? ? ? 
PRD_000762 S2  S2  S  0 1 N N N -1.749  9.057  1.832  ? ? ? CYS 5  SG  polymer     1 1 30  ? ? ? 
PRD_000762 N5  N5  N  0 1 N N N -3.441  12.684 2.609  ? ? ? TYR 6  N   polymer     1 1 31  ? ? ? 
PRD_000762 C18 C18 C  0 1 N N S -4.882  12.770 2.375  ? ? ? TYR 6  CA  polymer     1 1 32  ? ? ? 
PRD_000762 C19 C19 C  0 1 N N N -5.158  13.567 1.094  ? ? ? TYR 6  C   polymer     1 1 33  ? ? ? 
PRD_000762 O8  O8  O  0 1 N N N -4.616  14.713 0.914  ? ? ? TYR 6  O   polymer     1 1 34  ? ? ? 
PRD_000762 C20 C20 C  0 1 N N N -5.568  13.494 3.574  ? ? ? TYR 6  CB  polymer     1 1 35  ? ? ? 
PRD_000762 C21 C21 C  0 1 Y N N -7.029  13.724 3.329  ? ? ? TYR 6  CG  polymer     1 1 36  ? ? ? 
PRD_000762 C22 C22 C  0 1 Y N N -7.488  14.961 2.861  ? ? ? TYR 6  CD1 polymer     1 1 37  ? ? ? 
PRD_000762 C23 C23 C  0 1 Y N N -7.947  12.712 3.571  ? ? ? TYR 6  CD2 polymer     1 1 38  ? ? ? 
PRD_000762 C24 C24 C  0 1 Y N N -8.844  15.156 2.644  ? ? ? TYR 6  CE1 polymer     1 1 39  ? ? ? 
PRD_000762 C25 C25 C  0 1 Y N N -9.290  12.938 3.330  ? ? ? TYR 6  CE2 polymer     1 1 40  ? ? ? 
PRD_000762 C26 C26 C  0 1 Y N N -9.711  14.144 2.862  ? ? ? TYR 6  CZ  polymer     1 1 41  ? ? ? 
PRD_000762 O9  O9  O  0 1 N N N -11.070 14.386 2.640  ? ? ? TYR 6  OH  polymer     1 1 42  ? ? ? 
PRD_000762 N6  N6  N  0 1 N N N -6.046  13.065 0.236  ? ? ? PRO 7  N   polymer     1 1 43  ? ? ? 
PRD_000762 C27 C27 C  0 1 N N S -6.759  11.758 0.397  ? ? ? PRO 7  CA  polymer     1 1 44  ? ? ? 
PRD_000762 C28 C28 C  0 1 N N N -5.935  10.619 0.104  ? ? ? PRO 7  C   polymer     1 1 45  ? ? ? 
PRD_000762 C29 C29 C  0 1 N N N -7.933  11.914 -0.642 ? ? ? PRO 7  CB  polymer     1 1 46  ? ? ? 
PRD_000762 C30 C30 C  0 1 N N N -7.611  13.053 -1.435 ? ? ? PRO 7  CG  polymer     1 1 48  ? ? ? 
PRD_000762 C31 C31 C  0 1 N N N -6.525  13.878 -0.938 ? ? ? PRO 7  CD  polymer     1 1 49  ? ? ? 
PRD_000762 O10 O10 O  0 1 N N N -5.268  10.568 -1.166 ? ? ? PRO 7  OXT polymer     1 1 46  ? ? ? 
PRD_000762 N7  N7  N  0 1 N N N -5.642  9.594  0.864  ? ? ? BB9 8  N   polymer     1 1 50  ? ? ? 
PRD_000762 C32 C32 C  0 1 N N N -4.820  8.695  0.062  ? ? ? BB9 8  CA  polymer     1 1 51  ? ? ? 
PRD_000762 C33 C33 C  0 1 N N N -4.537  9.368  -1.184 ? ? ? BB9 8  C   polymer     1 1 52  ? ? ? 
PRD_000762 O11 O11 O  0 1 N N N -3.890  9.061  -2.176 ? ? ? BB9 8  O   polymer     1 1 53  ? ? ? 
PRD_000762 C34 C34 C  0 1 N N N -4.405  7.453  0.473  ? ? ? BB9 8  CB  polymer     1 1 54  ? ? ? 
PRD_000762 S3  S3  S  0 1 N N N -4.916  6.828  1.987  ? ? ? BB9 8  SG  polymer     1 1 55  ? ? ? 
PRD_000762 N8  N8  N  0 1 N N N -3.696  6.728  -0.412 ? ? ? SER 9  N   polymer     1 1 56  ? ? ? 
PRD_000762 C35 C35 C  0 1 N N S -3.535  5.282  -0.297 ? ? ? SER 9  CA  polymer     1 1 57  ? ? ? 
PRD_000762 C36 C36 C  0 1 N N N -2.296  4.905  0.503  ? ? ? SER 9  C   polymer     1 1 58  ? ? ? 
PRD_000762 O12 O12 O  0 1 N N N -2.014  3.698  0.650  ? ? ? SER 9  O   polymer     1 1 59  ? ? ? 
PRD_000762 C37 C37 C  0 1 N N N -3.494  4.669  -1.678 ? ? ? SER 9  CB  polymer     1 1 60  ? ? ? 
PRD_000762 O13 O13 O  0 1 N N N -2.460  5.249  -2.468 ? ? ? SER 9  OG  polymer     1 1 61  ? ? ? 
PRD_000762 N9  N9  N  0 1 N N N -1.588  5.870  1.090  ? ? ? CYS 10 N   polymer     1 1 62  ? ? ? 
PRD_000762 C38 C38 C  0 1 N N R -0.451  5.606  1.931  ? ? ? CYS 10 CA  polymer     1 1 63  ? ? ? 
PRD_000762 C39 C39 C  0 1 N N N -0.827  4.818  3.212  ? ? ? CYS 10 C   polymer     1 1 64  ? ? ? 
PRD_000762 O14 O14 O  0 1 N N N 0.040   4.291  3.862  ? ? ? CYS 10 O   polymer     1 1 65  ? ? ? 
PRD_000762 C40 C40 C  0 1 N N N 0.282   6.866  2.301  ? ? ? CYS 10 CB  polymer     1 1 66  ? ? ? 
PRD_000762 S4  S4  S  0 1 N N N -0.661  8.089  3.250  ? ? ? CYS 10 SG  polymer     1 1 67  ? ? ? 
PRD_000762 N10 N10 N  0 1 N N N -2.095  4.910  3.595  ? ? ? MET 11 N   polymer     1 1 68  ? ? ? 
PRD_000762 C41 C41 C  0 1 N N S -2.617  4.212  4.769  ? ? ? MET 11 CA  polymer     1 1 69  ? ? ? 
PRD_000762 C42 C42 C  0 1 N N N -2.776  2.708  4.543  ? ? ? MET 11 C   polymer     1 1 70  ? ? ? 
PRD_000762 O15 O15 O  0 1 N N N -2.666  2.233  3.427  ? ? ? MET 11 O   polymer     1 1 71  ? ? ? 
PRD_000762 C43 C43 C  0 1 N N N -3.992  4.789  5.100  ? ? ? MET 11 CB  polymer     1 1 72  ? ? ? 
PRD_000762 C44 C44 C  0 1 N N N -3.989  6.249  5.459  ? ? ? MET 11 CG  polymer     1 1 73  ? ? ? 
PRD_000762 S5  S5  S  0 1 N N N -2.615  6.736  6.524  ? ? ? MET 11 SD  polymer     1 1 74  ? ? ? 
PRD_000762 C45 C45 C  0 1 N N N -3.487  7.159  7.953  ? ? ? MET 11 CE  polymer     1 1 75  ? ? ? 
PRD_000762 O16 O16 O  0 1 N Y N -2.979  2.016  5.518  ? ? ? MET 11 OXT polymer     1 1 76  ? ? ? 
PRD_000762 CU1 CU1 CU 2 0 N N N -5.656  8.893  2.790  ? ? ? CU  12 CU  non-polymer 2 2 77  ? ? ? 
PRD_000762 H1  H1  H  0 1 N N N -7.850  7.504  2.386  ? ? ? COI 1  H31 polymer     1 1 78  ? ? ? 
PRD_000762 H2  H2  H  0 1 N N N -9.534  6.912  2.182  ? ? ? COI 1  H32 polymer     1 1 79  ? ? ? 
PRD_000762 H3  H3  H  0 1 N N N -8.530  9.696  1.425  ? ? ? COI 1  H4  polymer     1 1 80  ? ? ? 
PRD_000762 H4  H4  H  0 1 N N N -10.718 9.905  0.241  ? ? ? COI 1  H51 polymer     1 1 81  ? ? ? 
PRD_000762 H5  H5  H  0 1 N N N -11.215 8.293  0.857  ? ? ? COI 1  H52 polymer     1 1 82  ? ? ? 
PRD_000762 H6  H6  H  0 1 N N N -10.970 9.655  2.002  ? ? ? COI 1  H53 polymer     1 1 83  ? ? ? 
PRD_000762 H7  H7  H  0 1 N N N -8.821  8.909  -0.921 ? ? ? COI 1  H61 polymer     1 1 84  ? ? ? 
PRD_000762 H8  H8  H  0 1 N N N -7.594  7.925  -0.054 ? ? ? COI 1  H62 polymer     1 1 85  ? ? ? 
PRD_000762 H9  H9  H  0 1 N N N -9.245  7.270  -0.320 ? ? ? COI 1  H63 polymer     1 1 86  ? ? ? 
PRD_000762 H10 H10 H  0 1 N N N -5.113  10.104 7.433  ? ? ? GLY 3  H   polymer     1 1 87  ? ? ? 
PRD_000762 H11 H11 H  0 1 N N N -3.202  11.108 8.159  ? ? ? GLY 3  HA2 polymer     1 1 88  ? ? ? 
PRD_000762 H12 H12 H  0 1 N N N -2.753  9.874  6.934  ? ? ? GLY 3  HA3 polymer     1 1 89  ? ? ? 
PRD_000762 H13 H13 H  0 1 N N N -0.806  10.931 6.577  ? ? ? SER 4  H   polymer     1 1 90  ? ? ? 
PRD_000762 H14 H14 H  0 1 N N N -0.855  13.779 5.890  ? ? ? SER 4  HA  polymer     1 1 91  ? ? ? 
PRD_000762 H15 H15 H  0 1 N N N 1.568   13.664 5.859  ? ? ? SER 4  HB2 polymer     1 1 92  ? ? ? 
PRD_000762 H16 H16 H  0 1 N N N 0.945   12.851 7.335  ? ? ? SER 4  HB3 polymer     1 1 93  ? ? ? 
PRD_000762 H17 H17 H  0 1 N N N 2.522   11.576 6.206  ? ? ? SER 4  HG  polymer     1 1 94  ? ? ? 
PRD_000762 H18 H18 H  0 1 N N N -1.451  11.074 4.056  ? ? ? CYS 5  H   polymer     1 1 95  ? ? ? 
PRD_000762 H19 H19 H  0 1 N N N -0.659  12.630 1.633  ? ? ? CYS 5  HA  polymer     1 1 96  ? ? ? 
PRD_000762 H20 H20 H  0 1 N N N -0.703  10.668 0.335  ? ? ? CYS 5  HB2 polymer     1 1 97  ? ? ? 
PRD_000762 H21 H21 H  0 1 N N N 0.318   10.344 1.776  ? ? ? CYS 5  HB3 polymer     1 1 98  ? ? ? 
PRD_000762 H22 H22 H  0 1 N N N -3.018  13.131 3.397  ? ? ? TYR 6  H   polymer     1 1 99  ? ? ? 
PRD_000762 H23 H23 H  0 1 N N N -5.311  11.762 2.274  ? ? ? TYR 6  HA  polymer     1 1 100 ? ? ? 
PRD_000762 H24 H24 H  0 1 N N N -5.452  12.875 4.476  ? ? ? TYR 6  HB2 polymer     1 1 101 ? ? ? 
PRD_000762 H25 H25 H  0 1 N N N -5.077  14.466 3.730  ? ? ? TYR 6  HB3 polymer     1 1 102 ? ? ? 
PRD_000762 H26 H26 H  0 1 N N N -6.788  15.761 2.669  ? ? ? TYR 6  HD1 polymer     1 1 103 ? ? ? 
PRD_000762 H27 H27 H  0 1 N N N -7.615  11.755 3.945  ? ? ? TYR 6  HD2 polymer     1 1 104 ? ? ? 
PRD_000762 H28 H28 H  0 1 N N N -9.205  16.114 2.302  ? ? ? TYR 6  HE1 polymer     1 1 105 ? ? ? 
PRD_000762 H29 H29 H  0 1 N N N -10.008 12.153 3.514  ? ? ? TYR 6  HE2 polymer     1 1 106 ? ? ? 
PRD_000762 H30 H30 H  0 1 N N N -11.567 13.599 2.829  ? ? ? TYR 6  HH  polymer     1 1 107 ? ? ? 
PRD_000762 H31 H31 H  0 1 N N N -7.185  11.684 1.409  ? ? ? PRO 7  HA  polymer     1 1 108 ? ? ? 
PRD_000762 H32 H32 H  0 1 N N N -8.005  11.017 -1.274 ? ? ? PRO 7  HB2 polymer     1 1 109 ? ? ? 
PRD_000762 H33 H33 H  0 1 N N N -8.888  12.071 -0.118 ? ? ? PRO 7  HB3 polymer     1 1 110 ? ? ? 
PRD_000762 H34 H34 H  0 1 N N N -7.334  12.699 -2.439 ? ? ? PRO 7  HG2 polymer     1 1 111 ? ? ? 
PRD_000762 H35 H35 H  0 1 N N N -8.510  13.683 -1.503 ? ? ? PRO 7  HG3 polymer     1 1 112 ? ? ? 
PRD_000762 H36 H36 H  0 1 N N N -6.885  14.868 -0.622 ? ? ? PRO 7  HD2 polymer     1 1 113 ? ? ? 
PRD_000762 H37 H37 H  0 1 N N N -5.734  13.999 -1.693 ? ? ? PRO 7  HD3 polymer     1 1 114 ? ? ? 
PRD_000762 H38 H38 H  0 1 N N N -2.772  7.111  -0.407 ? ? ? SER 9  H   polymer     1 1 115 ? ? ? 
PRD_000762 H39 H39 H  0 1 N N N -4.411  4.873  0.228  ? ? ? SER 9  HA  polymer     1 1 116 ? ? ? 
PRD_000762 H40 H40 H  0 1 N N N -3.312  3.588  -1.586 ? ? ? SER 9  HB2 polymer     1 1 117 ? ? ? 
PRD_000762 H41 H41 H  0 1 N N N -4.461  4.837  -2.174 ? ? ? SER 9  HB3 polymer     1 1 118 ? ? ? 
PRD_000762 H42 H42 H  0 1 N N N -2.456  4.847  -3.329 ? ? ? SER 9  HG  polymer     1 1 119 ? ? ? 
PRD_000762 H43 H43 H  0 1 N N N -1.860  6.820  0.939  ? ? ? CYS 10 H   polymer     1 1 120 ? ? ? 
PRD_000762 H44 H44 H  0 1 N N N 0.251   4.975  1.366  ? ? ? CYS 10 HA  polymer     1 1 121 ? ? ? 
PRD_000762 H45 H45 H  0 1 N N N 1.160   6.581  2.899  ? ? ? CYS 10 HB2 polymer     1 1 122 ? ? ? 
PRD_000762 H46 H46 H  0 1 N N N 0.614   7.347  1.369  ? ? ? CYS 10 HB3 polymer     1 1 123 ? ? ? 
PRD_000762 H47 H47 H  0 1 N N N -2.718  5.480  3.059  ? ? ? MET 11 H   polymer     1 1 124 ? ? ? 
PRD_000762 H48 H48 H  0 1 N N N -1.947  4.374  5.626  ? ? ? MET 11 HA  polymer     1 1 125 ? ? ? 
PRD_000762 H49 H49 H  0 1 N N N -4.641  4.653  4.223  ? ? ? MET 11 HB2 polymer     1 1 126 ? ? ? 
PRD_000762 H50 H50 H  0 1 N N N -4.404  4.227  5.951  ? ? ? MET 11 HB3 polymer     1 1 127 ? ? ? 
PRD_000762 H51 H51 H  0 1 N N N -3.931  6.834  4.529  ? ? ? MET 11 HG2 polymer     1 1 128 ? ? ? 
PRD_000762 H52 H52 H  0 1 N N N -4.930  6.480  5.980  ? ? ? MET 11 HG3 polymer     1 1 129 ? ? ? 
PRD_000762 H53 H53 H  0 1 N N N -2.781  7.489  8.730  ? ? ? MET 11 HE1 polymer     1 1 130 ? ? ? 
PRD_000762 H54 H54 H  0 1 N N N -4.190  7.974  7.726  ? ? ? MET 11 HE2 polymer     1 1 131 ? ? ? 
PRD_000762 H55 H55 H  0 1 N N N -4.046  6.283  8.314  ? ? ? MET 11 HE3 polymer     1 1 132 ? ? ? 
PRD_000762 H56 H56 H  0 1 N Y N -3.030  1.105  5.255  ? ? ? MET 11 HXT polymer     1 1 133 ? ? ? 
# 
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_000762 C1  O1  SING N N 1   
PRD_000762 C1  C2  SING N N 2   
PRD_000762 C2  O2  DOUB N N 3   
PRD_000762 C2  C3  SING N N 4   
PRD_000762 C3  C4  SING N N 5   
PRD_000762 C3  H1  SING N N 6   
PRD_000762 C3  H2  SING N N 7   
PRD_000762 C4  C5  SING N N 8   
PRD_000762 C4  C6  SING N N 9   
PRD_000762 C4  H3  SING N N 10  
PRD_000762 C5  H4  SING N N 11  
PRD_000762 C5  H5  SING N N 12  
PRD_000762 C5  H6  SING N N 13  
PRD_000762 C6  H7  SING N N 14  
PRD_000762 C6  H8  SING N N 15  
PRD_000762 C6  H9  SING N N 16  
PRD_000762 N1  C7  SING N N 17  
PRD_000762 C7  C8  SING N N 18  
PRD_000762 C7  C9  DOUB N N 19  
PRD_000762 C8  O3  DOUB N N 20  
PRD_000762 C9  S1  SING N N 21  
PRD_000762 N2  C10 SING N N 22  
PRD_000762 N2  H10 SING N N 23  
PRD_000762 C10 C11 SING N N 24  
PRD_000762 C10 H11 SING N N 25  
PRD_000762 C10 H12 SING N N 26  
PRD_000762 C11 O4  DOUB N N 27  
PRD_000762 N3  C12 SING N N 28  
PRD_000762 N3  H13 SING N N 29  
PRD_000762 C12 C13 SING N N 30  
PRD_000762 C12 C14 SING N N 31  
PRD_000762 C12 H14 SING N N 32  
PRD_000762 C13 O5  DOUB N N 33  
PRD_000762 C14 O6  SING N N 34  
PRD_000762 C14 H15 SING N N 35  
PRD_000762 C14 H16 SING N N 36  
PRD_000762 O6  H17 SING N N 37  
PRD_000762 N4  C15 SING N N 38  
PRD_000762 N4  H18 SING N N 39  
PRD_000762 C15 C16 SING N N 40  
PRD_000762 C15 C17 SING N N 41  
PRD_000762 C15 H19 SING N N 42  
PRD_000762 C16 O7  DOUB N N 43  
PRD_000762 C17 S2  SING N N 44  
PRD_000762 C17 H20 SING N N 45  
PRD_000762 C17 H21 SING N N 46  
PRD_000762 N5  C18 SING N N 47  
PRD_000762 N5  H22 SING N N 48  
PRD_000762 C18 C19 SING N N 49  
PRD_000762 C18 C20 SING N N 50  
PRD_000762 C18 H23 SING N N 51  
PRD_000762 C19 O8  DOUB N N 52  
PRD_000762 C20 C21 SING N N 53  
PRD_000762 C20 H24 SING N N 54  
PRD_000762 C20 H25 SING N N 55  
PRD_000762 C21 C22 DOUB Y N 56  
PRD_000762 C21 C23 SING Y N 57  
PRD_000762 C22 C24 SING Y N 58  
PRD_000762 C22 H26 SING N N 59  
PRD_000762 C23 C25 DOUB Y N 60  
PRD_000762 C23 H27 SING N N 61  
PRD_000762 C24 C26 DOUB Y N 62  
PRD_000762 C24 H28 SING N N 63  
PRD_000762 C25 C26 SING Y N 64  
PRD_000762 C25 H29 SING N N 65  
PRD_000762 C26 O9  SING N N 66  
PRD_000762 O9  H30 SING N N 67  
PRD_000762 N6  C27 SING N N 68  
PRD_000762 N6  C31 SING N N 69  
PRD_000762 C27 C28 SING N N 70  
PRD_000762 C27 C29 SING N N 71  
PRD_000762 C27 H31 SING N N 72  
PRD_000762 C28 O10 SING N N 73  
PRD_000762 C29 C30 SING N N 74  
PRD_000762 C29 H32 SING N N 75  
PRD_000762 C29 H33 SING N N 76  
PRD_000762 C30 C31 SING N N 77  
PRD_000762 C30 H34 SING N N 78  
PRD_000762 C30 H35 SING N N 79  
PRD_000762 C31 H36 SING N N 80  
PRD_000762 C31 H37 SING N N 81  
PRD_000762 N7  C32 SING N N 82  
PRD_000762 C32 C33 SING N N 83  
PRD_000762 C32 C34 DOUB N N 84  
PRD_000762 C33 O10 SING N N 85  
PRD_000762 C33 O11 DOUB N N 86  
PRD_000762 C34 S3  SING N N 87  
PRD_000762 N8  C35 SING N N 88  
PRD_000762 N8  H38 SING N N 89  
PRD_000762 C35 C36 SING N N 90  
PRD_000762 C35 C37 SING N N 91  
PRD_000762 C35 H39 SING N N 92  
PRD_000762 C36 O12 DOUB N N 93  
PRD_000762 C37 O13 SING N N 94  
PRD_000762 C37 H40 SING N N 95  
PRD_000762 C37 H41 SING N N 96  
PRD_000762 O13 H42 SING N N 97  
PRD_000762 N9  C38 SING N N 98  
PRD_000762 N9  H43 SING N N 99  
PRD_000762 C38 C39 SING N N 100 
PRD_000762 C38 C40 SING N N 101 
PRD_000762 C38 H44 SING N N 102 
PRD_000762 C39 O14 DOUB N N 103 
PRD_000762 C40 S4  SING N N 104 
PRD_000762 C40 H45 SING N N 105 
PRD_000762 C40 H46 SING N N 106 
PRD_000762 N10 C41 SING N N 107 
PRD_000762 N10 H47 SING N N 108 
PRD_000762 C41 C42 SING N N 109 
PRD_000762 C41 C43 SING N N 110 
PRD_000762 C41 H48 SING N N 111 
PRD_000762 C42 O15 DOUB N N 112 
PRD_000762 C42 O16 SING N N 113 
PRD_000762 C43 C44 SING N N 114 
PRD_000762 C43 H49 SING N N 115 
PRD_000762 C43 H50 SING N N 116 
PRD_000762 C44 S5  SING N N 117 
PRD_000762 C44 H51 SING N N 118 
PRD_000762 C44 H52 SING N N 119 
PRD_000762 S5  C45 SING N N 120 
PRD_000762 C45 H53 SING N N 121 
PRD_000762 C45 H54 SING N N 122 
PRD_000762 C45 H55 SING N N 123 
PRD_000762 O16 H56 SING N N 124 
PRD_000762 C1  N1  SING N N 125 
PRD_000762 O1  C8  SING N N 126 
PRD_000762 N1  CU1 SING N N 127 
PRD_000762 C9  N2  SING N N 128 
PRD_000762 S1  CU1 SING N N 129 
PRD_000762 C11 N3  SING N N 130 
PRD_000762 C13 N4  SING N N 131 
PRD_000762 C16 N5  SING N N 132 
PRD_000762 S2  S4  SING N N 133 
PRD_000762 C19 N6  SING N N 134 
PRD_000762 C28 N7  SING N N 135 
PRD_000762 N7  CU1 SING N N 136 
PRD_000762 C34 N8  SING N N 137 
PRD_000762 S3  CU1 SING N N 138 
PRD_000762 C36 N9  SING N N 139 
PRD_000762 C39 N10 SING N N 140 
# 
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_000762 SMILES           ACDLabs              12.01 "O=C(O)C(NC(=O)C7NC(=O)C(Nc3s[Cu+2]24sc(c1C(=O)OC(C(=O)CC(C)C)n12)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N5C(C(=O)n4c3C=O)CCC5)Cc6ccc(O)cc6)CSSC7)CO)CO)CCSC"                                                                                                                                                                                                                                                                                                    
PRD_000762 InChI            InChI                1.03  "InChI=1S/C45H61N10O16S5.Cu/c1-21(2)13-32(60)40-54-34(45(70)71-40)42(73)46-15-33(61)47-26(16-56)35(62)51-30-20-76-75-19-29(37(64)48-24(44(68)69)10-12-74-3)52-36(63)27(17-57)53-41(72)28(18-58)50-39(66)31-5-4-11-55(31)43(67)25(49-38(30)65)14-22-6-8-23(59)9-7-22;/h6-9,18,21,24-27,29-31,40,56-57H,4-5,10-17,19-20H2,1-3H3,(H12,46,47,48,49,50,51,52,53,58,59,61,62,63,64,65,66,68,69,70,72,73);/q-1;+6/p-3/t24?,25-,26+,27?,29-,30+,31-,40?;/m0./s1" 
PRD_000762 InChIKey         InChI                1.03  OOXQWGQIAHQGHU-BOORZAAKSA-K                                                                                                                                                                                                                                                                                                                                                                                                                              
PRD_000762 SMILES_CANONICAL CACTVS               3.370 "CSCC[C@H](NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CO)NC(=O)CNC3=C4N([C](OC4=O)C(=O)CC(C)C)[Cu@@++]5(S3)SC(=C([C]=O)[N@]5C(=O)[C@@H]6CCCN6C(=O)[C@H](Cc7ccc(O)cc7)NC2=O)N[C@@H](CO)C(=O)N1)C(O)=O"                                                                                                                                                                                                                                                           
PRD_000762 SMILES           CACTVS               3.370 "CSCC[CH](NC(=O)[CH]1CSSC[CH]2NC(=O)[CH](CO)NC(=O)CNC3=C4N([C](OC4=O)C(=O)CC(C)C)[Cu++]5(S3)SC(=C([C]=O)[N]5C(=O)[CH]6CCCN6C(=O)[CH](Cc7ccc(O)cc7)NC2=O)N[CH](CO)C(=O)N1)C(O)=O"                                                                                                                                                                                                                                                                         
PRD_000762 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)CC(=O)[C]1N2C(=C3NCC(=O)N[C@H](C(=O)N[C@H]4CSSC[C@H](NC(=O)[C@@H](NC5=C(N([Cu+2]2(S5)S3)C(=O)[C@@H]6CCCN6C(=O)[C@@H](NC4=O)Cc7ccc(cc7)O)[C]=O)CO)C(=O)N[C@@H](CCSC)C(=O)O)CO)C(=O)O1"                                                                                                                                                                                                                                                              
PRD_000762 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)CC(=O)[C]1N2C(=C3NCC(=O)NC(C(=O)NC4CSSCC(NC(=O)C(NC5=C(N([Cu+2]2(S5)S3)C(=O)C6CCCN6C(=O)C(NC4=O)Cc7ccc(cc7)O)[C]=O)CO)C(=O)NC(CCSC)C(=O)O)CO)C(=O)O1"                                                                                                                                                                                                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           PRD_000762 
_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-{[(2R)-2-(3-methylbutanoyl)-5-oxo-1,3-oxazolidin-4-ylidene-kappaN](sulfanyl-kappaS)methyl}glycyl-N-[(6R,9R,14S,17S,22aR)-9-{[(1R)-1-carboxy-3-(methylsulfanyl)propyl]carbamoyl}-3-formyl-17-(4-hydroxybenzyl)-6-(hydroxymethyl)-1,7,15,18-tetraoxo-4-(sulfanyl-kappaS)-1,2,5,6,7,8,9,10,13,14,15,16,17,18,20,21,22,22a-octadecahydropyrrolo[2,1-m][1,2,5,8,11,14,17]dithiapentaazacycloicosin-14-yl-kappaN~2~]-L-serinamidato(4-)]copper(2+)" 
# 
