data_PL1
# 
_chem_comp.id                                    PL1 
_chem_comp.name                                  "COBALT (III)-DEGLYCOPEPLEOMYCIN" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C48 H68 Co N17 O12 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        1198.223 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PL1 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1AO1 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
PL1 C1  C1  C  0 1 N N N 18.439 -13.557 23.318 6.755   -5.769 -5.308 C1  PL1 1   
PL1 C10 C10 C  0 1 Y N N 18.552 -8.918  19.364 6.768   -2.256 1.854  C10 PL1 2   
PL1 C12 C12 C  0 1 N N N 19.976 -9.101  19.523 6.470   -0.829 2.132  C12 PL1 3   
PL1 C13 C13 C  0 1 N N S 21.811 -10.579 20.104 6.906   1.545  1.800  C13 PL1 4   
PL1 C14 C14 C  0 1 N N R 21.884 -11.564 21.250 7.799   2.185  2.866  C14 PL1 5   
PL1 C2  C2  C  0 1 N N S 17.646 -12.492 22.550 7.324   -5.840 -3.915 C2  PL1 6   
PL1 C27 C27 C  0 1 Y N N 21.388 -12.902 20.807 7.538   1.530  4.198  C27 PL1 7   
PL1 C28 C28 C  0 1 Y N N 22.175 -13.995 20.732 8.463   0.957  4.992  C28 PL1 8   
PL1 C29 C29 C  0 1 Y N N 20.188 -14.515 20.082 6.496   0.794  5.938  C29 PL1 9   
PL1 C3  C3  C  0 1 N N N 16.870 -13.186 21.427 6.307   -5.279 -2.919 C3  PL1 10  
PL1 C30 C30 C  0 1 N N N 22.601 -11.015 18.864 7.094   2.266  0.490  C30 PL1 11  
PL1 C31 C31 C  0 1 N N R 22.277 -11.484 16.414 6.667   4.157  -0.986 C31 PL1 12  
PL1 C33 C33 C  0 1 N N S 21.418 -12.701 16.068 5.426   4.972  -1.356 C33 PL1 13  
PL1 C34 C34 C  0 1 N N S 21.606 -14.082 16.854 4.250   4.025  -1.604 C34 PL1 14  
PL1 C36 C36 C  0 1 N N N 20.425 -15.080 16.544 3.006   4.831  -1.879 C36 PL1 15  
PL1 C37 C37 C  0 1 N N S 18.471 -15.854 15.101 0.630   4.988  -2.394 C37 PL1 16  
PL1 C38 C38 C  0 1 N N R 17.539 -15.241 16.206 0.579   5.357  -3.877 C38 PL1 17  
PL1 C4  C4  C  0 1 N N N 14.094 -11.851 21.577 3.892   -5.495 0.675  C4  PL1 18  
PL1 C40 C40 C  0 1 N N N 17.897 -15.419 13.680 -0.586  4.172  -2.037 C40 PL1 19  
PL1 C41 C41 C  0 1 N N N 15.814 -14.249 12.538 -2.967  3.987  -1.552 C41 PL1 20  
PL1 C42 C42 C  0 1 N N N 15.967 -12.723 12.755 -4.157  4.920  -1.318 C42 PL1 21  
PL1 C43 C43 C  0 1 Y N N 15.010 -11.741 12.179 -5.395  4.100  -1.061 C43 PL1 22  
PL1 C44 C44 C  0 1 Y N N 13.802 -9.768  11.288 -7.628  2.672  -1.035 C44 PL1 23  
PL1 C45 C45 C  0 1 Y N N 13.032 -10.768 11.774 -6.978  2.944  0.141  C45 PL1 24  
PL1 C46 C46 C  0 1 Y N N 11.699 -10.695 11.849 -7.501  2.454  1.434  C46 PL1 25  
PL1 C47 C47 C  0 1 Y N N 9.295  -10.917 12.264 -8.057  1.797  3.943  C47 PL1 26  
PL1 C48 C48 C  0 1 Y N N 9.660  -9.753  11.676 -8.882  1.394  2.923  C48 PL1 27  
PL1 C49 C49 C  0 1 N N N 8.786  -8.622  11.303 -10.084 0.592  3.208  C49 PL1 28  
PL1 C5  C5  C  0 1 N N N 15.040 -10.867 21.070 5.011   -5.974 -0.213 C5  PL1 29  
PL1 C51 C51 C  0 1 N N N 6.484  -7.533  11.219 -12.083 -0.596 2.484  C51 PL1 30  
PL1 C52 C52 C  0 1 N N N 7.148  -6.113  11.079 -12.814 -0.904 1.175  C52 PL1 31  
PL1 C53 C53 C  0 1 N N N 6.213  -4.828  10.930 -14.062 -1.737 1.472  C53 PL1 32  
PL1 C54 C54 C  0 1 N N S 6.928  -2.136  11.068 -15.945 -2.830 0.569  C54 PL1 33  
PL1 C56 C56 C  0 1 Y N N 7.235  -1.001  9.941  -16.359 -3.667 -0.614 C56 PL1 34  
PL1 C57 C57 C  0 1 Y N N 8.474  -0.342  9.806  -16.786 -4.968 -0.425 C57 PL1 35  
PL1 C58 C58 C  0 1 Y N N 8.703  0.625   8.852  -17.165 -5.736 -1.510 C58 PL1 36  
PL1 C59 C59 C  0 1 Y N N 7.718  0.987   7.983  -17.118 -5.203 -2.784 C59 PL1 37  
PL1 C6  C6  C  0 1 N N S 15.887 -11.370 19.873 5.855   -4.779 -0.660 C6  PL1 38  
PL1 C60 C60 C  0 1 Y N N 6.501  0.386   8.064  -16.692 -3.901 -2.974 C60 PL1 39  
PL1 C61 C61 C  0 1 Y N N 6.260  -0.581  9.014  -16.317 -3.132 -1.888 C61 PL1 40  
PL1 C7  C7  C  0 1 Y N N 16.544 -10.088 19.572 6.488   -4.132 0.545  C7  PL1 41  
PL1 C8  C8  C  0 1 Y N N 16.524 -7.784  19.143 7.861   -4.318 2.384  C8  PL1 42  
PL1 C9  C9  C  0 1 Y N N 17.883 -7.736  19.127 7.614   -2.976 2.691  C9  PL1 43  
PL1 CA  CA  C  0 1 N N N 18.501 -6.395  18.752 8.246   -2.329 3.896  CA  PL1 44  
PL1 CB  CB  C  0 1 N N N 22.039 -10.048 15.798 7.848   5.103  -0.756 CB  PL1 45  
PL1 CC  CC  C  0 1 N N N 23.055 -14.592 16.865 4.557   3.135  -2.810 CC  PL1 46  
PL1 CD  CD  C  0 1 N N N 17.666 -13.702 16.075 1.837   6.142  -4.252 CD  PL1 47  
PL1 CE  CE  C  0 1 N N N 7.900  -2.132  12.340 -17.093 -1.896 0.959  CE  PL1 48  
PL1 NA  NA  N  0 1 N N N 17.800 -14.347 24.184 5.880   -6.705 -5.727 NA  PL1 49  
PL1 NB  NB  N  0 1 N N N 18.484 -11.380 21.987 8.560   -5.048 -3.850 NB  PL1 50  
PL1 NC  NC  N  0 1 N N N 16.954 -12.439 20.136 6.906   -5.237 -1.578 NC  PL1 51  
PL1 ND  ND  N  0 1 N N N 13.128 -12.353 20.817 3.077   -6.386 1.273  ND  PL1 52  
PL1 NE  NE  N  0 1 Y N N 15.851 -8.940  19.353 7.284   -4.850 1.312  NE  PL1 53  
PL1 NF  NF  N  0 1 N N N 15.776 -6.707  19.005 8.695   -5.081 3.185  NF  PL1 54  
PL1 NG  NG  N  1 1 Y N N 17.865 -10.052 19.611 6.225   -2.868 0.802  NG  PL1 55  
PL1 NH  NH  N  0 1 N N N 20.374 -10.343 19.873 7.272   0.136  1.639  NH  PL1 56  
PL1 NI  NI  N  0 1 Y N N 21.423 -14.991 20.271 7.802   0.490  6.096  NI  PL1 57  
PL1 NJ  NJ  N  0 1 Y N N 20.125 -13.194 20.395 6.346   1.420  4.803  NJ  PL1 58  
PL1 NK  NK  N  0 1 N N N 21.895 -11.170 17.759 6.405   3.397  0.238  NK  PL1 59  
PL1 NL  NL  N  0 1 N N N 19.787 -15.153 15.335 1.839   4.205  -2.127 NL  PL1 60  
PL1 NM  NM  N  0 1 N N N 16.645 -14.876 13.583 -1.763  4.784  -1.803 NM  PL1 61  
PL1 NN  NN  N  0 1 Y N N 13.687 -11.842 12.249 -5.862  3.657  0.080  NN  PL1 62  
PL1 NO  NO  N  0 1 Y N N 10.977 -9.643  11.452 -8.585  1.740  1.678  NO  PL1 63  
PL1 NP  NP  N  0 1 N N N 7.454  -8.608  11.528 -10.888 0.201  2.200  NP  PL1 64  
PL1 NQ  NQ  N  0 1 N N N 6.951  -3.552  10.502 -14.763 -2.033 0.215  NQ  PL1 65  
PL1 O1  O1  O  0 1 N N N 19.641 -13.665 23.126 7.083   -4.870 -6.053 O1  PL1 66  
PL1 O12 O12 O  0 1 N N N 20.755 -8.164  19.367 5.503   -0.530 2.804  O12 PL1 67  
PL1 O1P O1P O  0 1 N N N 18.998 -11.897 18.112 4.076   -1.067 -1.342 O1P PL1 68  
PL1 O2P O2P O  0 1 N N N 19.236 -10.694 17.344 3.856   0.245  -0.718 O2P PL1 69  
PL1 O30 O30 O  0 1 N N N 23.818 -11.202 18.913 7.865   1.829  -0.338 O30 PL1 70  
PL1 O36 O36 O  0 1 N N N 20.032 -15.786 17.475 3.056   6.043  -1.876 O36 PL1 71  
PL1 O4  O4  O  0 1 N N N 14.303 -12.151 22.732 3.724   -4.307 0.851  O4  PL1 72  
PL1 O40 O40 O  0 1 N N N 18.614 -15.546 12.693 -0.505  2.964  -1.960 O40 PL1 73  
PL1 O49 O49 O  0 1 N N N 9.352  -7.665  10.780 -10.351 0.283  4.354  O49 PL1 74  
PL1 OH1 OH1 O  0 1 N N N 21.077 -11.039 22.300 7.507   3.581  2.957  OH1 PL1 75  
PL1 OH2 OH2 O  0 1 N N N 21.493 -13.057 14.717 5.688   5.727  -2.541 OH2 PL1 76  
PL1 OH3 OH3 O  0 1 N N N 16.153 -15.464 16.069 0.509   4.165  -4.663 OH3 PL1 77  
PL1 S43 S43 S  0 1 Y N N 15.548 -10.180 11.461 -6.556  3.498  -2.202 S43 PL1 78  
PL1 S46 S46 S  0 1 Y N N 10.707 -11.987 12.575 -6.838  2.679  3.076  S46 PL1 79  
PL1 CO  CO  CO 0 0 N N N 18.829 -11.660 20.045 5.123   -1.945 -0.297 CO  PL1 80  
PL1 H13 H13 H  0 1 N N N 22.319 -9.670  20.435 5.863   1.618  2.109  H13 PL1 81  
PL1 H14 H14 H  0 1 N N N 22.918 -11.652 21.539 8.845   2.049  2.593  H14 PL1 82  
PL1 H2  H2  H  0 1 N N N 16.898 -12.166 23.300 7.544   -6.877 -3.664 H2  PL1 83  
PL1 H28 H28 H  0 1 N N N 23.227 -14.086 20.979 9.522   0.880  4.796  H28 PL1 84  
PL1 H29 H29 H  0 1 N N N 19.483 -15.211 19.715 5.706   0.562  6.637  H29 PL1 85  
PL1 H3E H3E H  0 1 N N N 15.836 -13.286 21.780 5.425   -5.919 -2.902 H3E PL1 86  
PL1 H3X H3X H  0 1 N N N 17.275 -14.197 21.320 6.020   -4.272 -3.220 H3X PL1 87  
PL1 H31 H31 H  0 1 N N N 23.209 -11.968 16.166 6.906   3.469  -1.797 H31 PL1 88  
PL1 H33 H33 H  0 1 N N N 20.517 -12.135 16.134 5.180   5.651  -0.540 H33 PL1 89  
PL1 H34 H34 H  0 1 N N N 21.603 -14.028 17.963 4.093   3.403  -0.723 H34 PL1 90  
PL1 H37 H37 H  0 1 N N N 18.469 -16.948 15.299 0.646   5.897  -1.793 H37 PL1 91  
PL1 H38 H38 H  0 1 N N N 17.652 -15.713 17.197 -0.302  5.970  -4.069 H38 PL1 92  
PL1 H1E H1E H  0 1 N N N 14.785 -14.542 12.757 -3.167  3.352  -2.415 H1E PL1 93  
PL1 H1X H1X H  0 1 N N N 15.997 -14.511 11.509 -2.814  3.365  -0.670 H1X PL1 94  
PL1 H2E H2E H  0 1 N N N 16.915 -12.360 12.366 -3.956  5.555  -0.456 H2E PL1 95  
PL1 H2X H2X H  0 1 N N N 15.821 -12.527 13.812 -4.310  5.542  -2.200 H2X PL1 96  
PL1 H44 H44 H  0 1 N N N 13.409 -8.830  10.906 -8.536  2.114  -1.208 H44 PL1 97  
PL1 H47 H47 H  0 1 N N N 8.332  -11.244 12.563 -8.143  1.614  5.003  H47 PL1 98  
PL1 H5E H5E H  0 1 N N N 15.635 -10.597 21.969 4.594   -6.472 -1.088 H5E PL1 99  
PL1 H5X H5X H  0 1 N N N 14.360 -10.067 20.776 5.638   -6.675 0.339  H5X PL1 100 
PL1 H6E H6E H  0 1 N N N 5.756  -7.547  12.023 -11.792 -1.530 2.966  H6E PL1 101 
PL1 H6X H6X H  0 1 N N N 5.935  -7.868  10.327 -12.744 -0.037 3.146  H6X PL1 102 
PL1 H7E H7E H  0 1 N N N 7.755  -6.224  10.185 -13.105 0.029  0.694  H7E PL1 103 
PL1 H7X H7X H  0 1 N N N 7.900  -6.053  11.897 -12.152 -1.464 0.513  H7X PL1 104 
PL1 H8E H8E H  0 1 N N N 5.625  -4.725  11.857 -13.771 -2.671 1.953  H8E PL1 105 
PL1 H8X H8X H  0 1 N N N 5.414  -4.995  10.185 -14.723 -1.178 2.134  H8X PL1 106 
PL1 H54 H54 H  0 1 N N N 5.858  -2.025  11.433 -15.706 -3.482 1.409  H54 PL1 107 
PL1 H57 H57 H  0 1 N N N 9.373  -0.502  10.405 -16.822 -5.385 0.571  H57 PL1 108 
PL1 H58 H58 H  0 1 N N N 9.672  1.137   8.759  -17.498 -6.753 -1.362 H58 PL1 109 
PL1 H59 H59 H  0 1 N N N 7.903  1.757   7.220  -17.414 -5.803 -3.632 H59 PL1 110 
PL1 H6  H6  H  0 1 N N N 15.232 -11.654 19.015 5.219   -4.055 -1.169 H6  PL1 111 
PL1 H60 H60 H  0 1 N N N 5.725  0.704   7.349  -16.656 -3.485 -3.969 H60 PL1 112 
PL1 H61 H61 H  0 1 N N N 5.234  -0.946  8.927  -15.985 -2.115 -2.036 H61 PL1 113 
PL1 HAA HAA H  0 1 N N N 17.896 -5.922  17.959 7.560   -2.386 4.741  HAA PL1 114 
PL1 HAB HAB H  0 1 N N N 19.490 -6.489  18.327 9.172   -2.848 4.144  HAB PL1 115 
PL1 HAC HAC H  0 1 N N N 18.442 -5.697  19.581 8.464   -1.284 3.675  HAC PL1 116 
PL1 HBA HBA H  0 1 N N N 21.051 -9.651  16.089 7.993   5.724  -1.639 HBA PL1 117 
PL1 HBB HBB H  0 1 N N N 22.124 -9.941  14.725 7.642   5.738  0.106  HBB PL1 118 
PL1 HBC HBC H  0 1 N N N 22.708 -9.298  16.251 8.750   4.519  -0.570 HBC PL1 119 
PL1 HCA HCA H  0 1 N N N 23.648 -13.892 17.472 5.491   2.599  -2.637 HCA PL1 120 
PL1 HCB HCB H  0 1 N N N 23.489 -14.615 15.871 3.747   2.419  -2.948 HCB PL1 121 
PL1 HCC HCC H  0 1 N N N 23.149 -15.565 17.352 4.653   3.753  -3.703 HCC PL1 122 
PL1 HDA HDA H  0 1 N N N 17.562 -13.381 15.035 1.747   6.507  -5.275 HDA PL1 123 
PL1 HDB HDB H  0 1 N N N 18.663 -13.368 16.321 1.954   6.987  -3.573 HDB PL1 124 
PL1 HDC HDC H  0 1 N N N 16.901 -13.202 16.642 2.708   5.491  -4.174 HDC PL1 125 
PL1 HEA HEA H  0 1 N N N 8.934  -2.447  12.132 -17.332 -1.244 0.118  HEA PL1 126 
PL1 HEB HEB H  0 1 N N N 7.598  -2.831  13.137 -17.970 -2.487 1.221  HEB PL1 127 
PL1 HEC HEC H  0 1 N N N 8.012  -1.176  12.864 -16.794 -1.290 1.814  HEC PL1 128 
PL1 HA1 HA1 H  0 1 N N N 16.810 -14.183 24.349 5.617   -7.424 -5.131 HA1 PL1 129 
PL1 HA2 HA2 H  0 1 N N N 18.286 -15.067 24.701 5.513   -6.659 -6.624 HA2 PL1 130 
PL1 HB1 HB1 H  0 1 N N N 19.378 -11.297 22.474 8.310   -4.100 -4.088 HB1 PL1 131 
PL1 HB2 HB2 H  0 1 N N N 17.932 -10.537 22.059 8.848   -5.038 -2.883 HB2 PL1 132 
PL1 HNC HNC H  0 1 N N N 16.788 -13.107 19.393 7.610   -4.514 -1.598 HNC PL1 133 
PL1 HD1 HD1 H  0 1 N N N 13.019 -12.100 19.842 3.211   -7.337 1.132  HD1 PL1 134 
PL1 HD2 HD2 H  0 1 N N N 12.551 -13.037 21.276 2.356   -6.078 1.844  HD2 PL1 135 
PL1 HF1 HF1 H  0 1 N N N 16.151 -5.783  18.915 9.113   -4.685 3.965  HF1 PL1 136 
PL1 HF2 HF2 H  0 1 N N N 14.763 -6.777  19.000 8.862   -6.011 2.965  HF2 PL1 137 
PL1 HNH HNH H  0 1 N N N 19.643 -11.050 19.956 8.090   -0.103 1.177  HNH PL1 138 
PL1 HNI HNI H  0 1 N N N 21.718 -15.941 20.081 8.198   0.027  6.851  HNI PL1 139 
PL1 HNK HNK H  0 1 N N N 20.905 -11.039 17.807 5.735   3.707  0.867  HNK PL1 140 
PL1 HNL HNL H  0 1 N N N 20.121 -14.580 14.559 1.799   3.236  -2.129 HNL PL1 141 
PL1 HNM HNM H  0 1 N N N 16.147 -14.829 14.460 -1.814  5.753  -1.800 HNM PL1 142 
PL1 HNP HNP H  0 1 N N N 7.052  -9.427  11.964 -10.675 0.447  1.286  HNP PL1 143 
PL1 HNQ HNQ H  0 1 N N N 7.376  -3.610  9.580  -15.104 -1.152 -0.141 HNQ PL1 144 
PL1 H2P H2P H  0 1 N N N 19.437 -10.846 16.418 3.316   0.760  -1.333 H2P PL1 145 
PL1 HO1 HO1 H  0 1 N N N 21.418 -10.158 22.510 7.772   3.977  2.115  HO1 PL1 146 
PL1 HO2 HO2 H  0 1 N N N 21.222 -12.329 14.139 5.901   5.090  -3.237 HO2 PL1 147 
PL1 HO3 HO3 H  0 1 N N N 15.987 -16.411 16.111 -0.296  3.702  -4.397 HO3 PL1 148 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
PL1 C1  C2  SING N N 1   
PL1 C1  NA  SING N N 2   
PL1 C1  O1  DOUB N N 3   
PL1 C10 C12 SING N N 4   
PL1 C10 C9  SING Y N 5   
PL1 C10 NG  DOUB Y N 6   
PL1 C12 NH  SING N N 7   
PL1 C12 O12 DOUB N N 8   
PL1 C13 C14 SING N N 9   
PL1 C13 C30 SING N N 10  
PL1 C13 NH  SING N N 11  
PL1 C13 H13 SING N N 12  
PL1 C14 C27 SING N N 13  
PL1 C14 OH1 SING N N 14  
PL1 C14 H14 SING N N 15  
PL1 C2  C3  SING N N 16  
PL1 C2  NB  SING N N 17  
PL1 C2  H2  SING N N 18  
PL1 C27 C28 DOUB Y N 19  
PL1 C27 NJ  SING Y N 20  
PL1 C28 NI  SING Y N 21  
PL1 C28 H28 SING N N 22  
PL1 C29 NI  SING Y N 23  
PL1 C29 NJ  DOUB Y N 24  
PL1 C29 H29 SING N N 25  
PL1 C3  NC  SING N N 26  
PL1 C3  H3E SING N N 27  
PL1 C3  H3X SING N N 28  
PL1 C30 NK  SING N N 29  
PL1 C30 O30 DOUB N N 30  
PL1 C31 C33 SING N N 31  
PL1 C31 CB  SING N N 32  
PL1 C31 NK  SING N N 33  
PL1 C31 H31 SING N N 34  
PL1 C33 C34 SING N N 35  
PL1 C33 OH2 SING N N 36  
PL1 C33 H33 SING N N 37  
PL1 C34 C36 SING N N 38  
PL1 C34 CC  SING N N 39  
PL1 C34 H34 SING N N 40  
PL1 C36 NL  SING N N 41  
PL1 C36 O36 DOUB N N 42  
PL1 C37 C38 SING N N 43  
PL1 C37 C40 SING N N 44  
PL1 C37 NL  SING N N 45  
PL1 C37 H37 SING N N 46  
PL1 C38 CD  SING N N 47  
PL1 C38 OH3 SING N N 48  
PL1 C38 H38 SING N N 49  
PL1 C4  C5  SING N N 50  
PL1 C4  ND  SING N N 51  
PL1 C4  O4  DOUB N N 52  
PL1 C40 NM  SING N N 53  
PL1 C40 O40 DOUB N N 54  
PL1 C41 C42 SING N N 55  
PL1 C41 NM  SING N N 56  
PL1 C41 H1E SING N N 57  
PL1 C41 H1X SING N N 58  
PL1 C42 C43 SING N N 59  
PL1 C42 H2E SING N N 60  
PL1 C42 H2X SING N N 61  
PL1 C43 NN  DOUB Y N 62  
PL1 C43 S43 SING Y N 63  
PL1 C44 C45 DOUB Y N 64  
PL1 C44 S43 SING Y N 65  
PL1 C44 H44 SING N N 66  
PL1 C45 C46 SING N N 67  
PL1 C45 NN  SING Y N 68  
PL1 C46 NO  DOUB Y N 69  
PL1 C46 S46 SING Y N 70  
PL1 C47 C48 DOUB Y N 71  
PL1 C47 S46 SING Y N 72  
PL1 C47 H47 SING N N 73  
PL1 C48 C49 SING N N 74  
PL1 C48 NO  SING Y N 75  
PL1 C49 NP  SING N N 76  
PL1 C49 O49 DOUB N N 77  
PL1 C5  C6  SING N N 78  
PL1 C5  H5E SING N N 79  
PL1 C5  H5X SING N N 80  
PL1 C51 C52 SING N N 81  
PL1 C51 NP  SING N N 82  
PL1 C51 H6E SING N N 83  
PL1 C51 H6X SING N N 84  
PL1 C52 C53 SING N N 85  
PL1 C52 H7E SING N N 86  
PL1 C52 H7X SING N N 87  
PL1 C53 NQ  SING N N 88  
PL1 C53 H8E SING N N 89  
PL1 C53 H8X SING N N 90  
PL1 C54 C56 SING N N 91  
PL1 C54 CE  SING N N 92  
PL1 C54 NQ  SING N N 93  
PL1 C54 H54 SING N N 94  
PL1 C56 C57 DOUB Y N 95  
PL1 C56 C61 SING Y N 96  
PL1 C57 C58 SING Y N 97  
PL1 C57 H57 SING N N 98  
PL1 C58 C59 DOUB Y N 99  
PL1 C58 H58 SING N N 100 
PL1 C59 C60 SING Y N 101 
PL1 C59 H59 SING N N 102 
PL1 C6  C7  SING N N 103 
PL1 C6  NC  SING N N 104 
PL1 C6  H6  SING N N 105 
PL1 C60 C61 DOUB Y N 106 
PL1 C60 H60 SING N N 107 
PL1 C61 H61 SING N N 108 
PL1 C7  NE  DOUB Y N 109 
PL1 C7  NG  SING Y N 110 
PL1 C8  C9  DOUB Y N 111 
PL1 C8  NE  SING Y N 112 
PL1 C8  NF  SING N N 113 
PL1 C9  CA  SING N N 114 
PL1 CA  HAA SING N N 115 
PL1 CA  HAB SING N N 116 
PL1 CA  HAC SING N N 117 
PL1 CB  HBA SING N N 118 
PL1 CB  HBB SING N N 119 
PL1 CB  HBC SING N N 120 
PL1 CC  HCA SING N N 121 
PL1 CC  HCB SING N N 122 
PL1 CC  HCC SING N N 123 
PL1 CD  HDA SING N N 124 
PL1 CD  HDB SING N N 125 
PL1 CD  HDC SING N N 126 
PL1 CE  HEA SING N N 127 
PL1 CE  HEB SING N N 128 
PL1 CE  HEC SING N N 129 
PL1 NA  HA1 SING N N 130 
PL1 NA  HA2 SING N N 131 
PL1 NB  HB1 SING N N 132 
PL1 NB  HB2 SING N N 133 
PL1 NC  HNC SING N N 134 
PL1 ND  HD1 SING N N 135 
PL1 ND  HD2 SING N N 136 
PL1 NF  HF1 SING N N 137 
PL1 NF  HF2 SING N N 138 
PL1 NG  CO  SING N N 139 
PL1 NH  HNH SING N N 140 
PL1 NI  HNI SING N N 141 
PL1 NK  HNK SING N N 142 
PL1 NL  HNL SING N N 143 
PL1 NM  HNM SING N N 144 
PL1 NP  HNP SING N N 145 
PL1 NQ  HNQ SING N N 146 
PL1 O1P O2P SING N N 147 
PL1 O1P CO  SING N N 148 
PL1 O2P H2P SING N N 149 
PL1 OH1 HO1 SING N N 150 
PL1 OH2 HO2 SING N N 151 
PL1 OH3 HO3 SING N N 152 
# 
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 
PL1 SMILES           ACDLabs              10.04 O=C(N)C(N)CNC(c1nc(N)c(c([n+]1[Co]OO)C(=O)NC(C(=O)NC(C)C(O)C(C(=O)NC(C(=O)NCCc2nc(cs2)c4nc(C(=O)NCCCNC(c3ccccc3)C)cs4)C(O)C)C)C(O)c5ncnc5)C)CC(=O)N 
PL1 InChI            InChI                1.02b 
;InChI=1/C48H67N17O10S2.Co.H2O2/c1-22-35(62-42(65-40(22)51)29(16-33(50)67)57-17-28(49)41(52)70)46(74)64-37(39(69)30-18-53-21-58-30)47(75)59-25(4)38(68)23(2)43(71)63-36(26(5)66)45(73)56-15-12-34-60-32(20-76-34)48-61-31(19-77-48)44(72)55-14-9-13-54-24(3)27-10-7-6-8-11-27;;1-2/h6-8,10-11,18-21,23-26,28-29,36-39,54,57,66,68-69H,9,12-17,49H2,1-5H3,(H2,50,67)(H2,52,70)(H,53,58)(H,55,72)(H,56,73)(H,59,75)(H,63,71)(H,64,74)(H2,51,62,65);;1-2H/q;+2;/p-1/t23-,24-,25+,26+,28-,29-,36-,37-,38-,39-;;/m0../s1/fC48H67N17O10S2.Co.HO2/h53,55-56,59,63-64H,50-52H2;;1h/q;m;-1/rC48H67CoN17O12S2/c1-22-37(66(49-78-77)42(65-40(22)52)29(16-33(51)68)58-17-28(50)41(53)71)47(76)64-36(39(70)30-18-54-21-59-30)46(75)60-25(4)38(69)23(2)43(72)63-35(26(5)67)45(74)57-15-12-34-61-32(20-79-34)48-62-31(19-80-48)44(73)56-14-9-13-55-24(3)27-10-7-6-8-11-27/h6-8,10-11,18-21,23-26,28-29,35-36,38-39,52,55,58,67,69-70H,9,12-17,50H2,1-5H3,(H11,51,53,54,56,57,59,60,63,64,68,71,72,73,74,75,76,77)/p+1/t23-,24-,25+,26+,28-,29-,35-,36-,38-,39-/m0/s1/fC48H68CoN17O12S2/h52,54,56-57,60,63-64,77H,51,53H2/q+1
;
PL1 InChIKey         InChI                1.02b ZRTJCPBCZBKABC-WFSQOOHADF 
PL1 SMILES_CANONICAL CACTVS               3.341 C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1c(C)c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)[n+]1[Co]OO)[C@@H](O)c2c[nH]cn2)C(=O)NCCc3scc(n3)c4scc(n4)C(=O)NCCCN[C@@H](C)c5ccccc5 
PL1 SMILES           CACTVS               3.341 C[CH](O)[CH](NC(=O)[CH](C)[CH](O)[CH](C)NC(=O)[CH](NC(=O)c1c(C)c(N)nc([CH](CC(N)=O)NC[CH](N)C(N)=O)[n+]1[Co]OO)[CH](O)c2c[nH]cn2)C(=O)NCCc3scc(n3)c4scc(n4)C(=O)NCCCN[CH](C)c5ccccc5 
PL1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c([n+](c(nc1N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)[Co]OO)C(=O)N[C@@H]([C@H](c2c[nH]cn2)O)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCc3nc(cs3)c4nc(cs4)C(=O)NCCCN[C@@H](C)c5ccccc5)O 
PL1 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c([n+](c(nc1N)C(CC(=O)N)NCC(C(=O)N)N)[Co]OO)C(=O)NC(C(c2c[nH]cn2)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCc3nc(cs3)c4nc(cs4)C(=O)NCCCNC(C)c5ccccc5)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 
PL1 "SYSTEMATIC NAME" ACDLabs              10.04 "For multi-component charged structures, a total zero charge is required!" 
PL1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;[4-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxo-propyl]amino]-3-oxo-propyl]-6-[[(1R,2S)-1-hydroxy-3-[[(2R,3S,4S)-3-hydroxy-5-[[(2S,3R)-3-hydroxy-1-oxo-1-[2-[4-[4-[3-[[(1S)-1-phenylethyl]amino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]butan-2-yl]amino]-4-methyl-5-oxo-pentan-2-yl]amino]-1-(1H-imidazol-4-yl)-3-oxo-propan-2-yl]carbamoyl]-5-methyl-pyrimidin-1-ium-1-yl]-hydroperoxy-cobalt
;
# 
