data_PVD
# 
_chem_comp.id                                    PVD 
_chem_comp.name                                  
;N-({(1R,4AR)-5-[(3-CARBOXYPROPANOYL)AMINO]-8,9-DIHYDROXY-2,3,4,4A-TETRAHYDRO-1H-PYRIMIDO[1,2-A]QUINOLIN-1-YL}CARBONYL)SERYLARGINYLSERYL-N~5~-FORMYL-N~1~-[9-{3-[FORMYL(HYDROXY)AMINO]PROPYL}-3,6-BIS(1-HYDROXYETHYL)-2,5,8,11-TETRAOXO-1,4,7,10-TETRAAZACYCLOHEXADECAN-12-YL]-N~5~-HYDROXYORNITHINAMIDE
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C55 H85 N17 O22" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         PYOVERDINE-CHROMOPHORE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-10-05 
_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                        1336.364 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PVD 
_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        1XKH 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
PVD N1   N1   N 0 1 N N N 3.231  13.365 53.917 -10.056 1.261  0.006  N1   PVD 1   
PVD C2   C2   C 0 1 N N R 3.176  11.980 54.211 -11.363 1.059  0.627  C2   PVD 2   
PVD C3   C3   C 0 1 N N N 4.292  11.128 53.925 -11.259 0.152  1.826  C3   PVD 3   
PVD C4   C4   C 0 1 N N N 5.460  11.698 53.341 -10.197 0.273  2.640  C4   PVD 4   
PVD C5   C5   C 0 1 Y N N 6.723  13.623 52.454 -8.328  1.825  3.230  C5   PVD 5   
PVD C6   C6   C 0 1 Y N N 6.811  15.013 52.147 -7.414  2.796  2.862  C6   PVD 6   
PVD C7   C7   C 0 1 Y N N 5.712  15.872 52.425 -7.378  3.256  1.547  C7   PVD 7   
PVD C8   C8   C 0 1 Y N N 4.522  15.347 53.008 -8.253  2.748  0.600  C8   PVD 8   
PVD C9   C9   C 0 1 Y N N 4.412  13.942 53.327 -9.174  1.774  0.957  C9   PVD 9   
PVD C10  C10  C 0 1 Y N N 5.536  13.084 53.041 -9.208  1.313  2.280  C10  PVD 10  
PVD N11  N11  N 0 1 N N N 2.056  11.492 54.758 -12.300 0.474  -0.340 N11  PVD 11  
PVD C12  C12  C 0 1 N N N 0.755  11.978 54.254 -12.547 1.489  -1.371 C12  PVD 12  
PVD C13  C13  C 0 1 N N N 0.848  13.411 53.658 -11.227 1.829  -2.068 C13  PVD 13  
PVD C14  C14  C 0 1 N N R 2.078  14.116 54.233 -10.216 2.302  -1.020 C14  PVD 14  
PVD C15  C15  C 0 1 N N N 1.606  15.403 54.925 -8.888  2.564  -1.683 C15  PVD 15  
PVD O16  O16  O 0 1 N N N 1.496  16.457 54.316 -8.660  3.648  -2.176 O16  PVD 16  
PVD N17  N17  N 0 1 N N N 4.267  9.802  54.188 -12.245 -0.792 2.085  N17  PVD 17  
PVD C18  C18  C 0 1 N N N 4.083  9.280  55.403 -13.523 -0.401 2.264  C18  PVD 18  
PVD O19  O19  O 0 1 N N N 4.928  9.370  56.288 -13.817 0.772  2.168  O19  PVD 19  
PVD C20  C20  C 0 1 N N N 2.757  8.537  55.642 -14.586 -1.421 2.582  C20  PVD 20  
PVD C21  C21  C 0 1 N N N 2.653  7.323  54.691 -15.937 -0.719 2.734  C21  PVD 21  
PVD C22  C22  C 0 1 N N N 1.840  7.674  53.432 -17.000 -1.739 3.052  C22  PVD 22  
PVD O23  O23  O 0 1 N N N 2.393  8.333  52.562 -18.272 -1.349 3.229  O23  PVD 23  
PVD O24  O24  O 0 1 N N N 0.685  7.269  53.355 -16.707 -2.907 3.147  O24  PVD 24  
PVD O25  O25  O 0 1 N N N 7.910  15.510 51.602 -6.550  3.302  3.784  O25  PVD 25  
PVD O26  O26  O 0 1 N N N 5.797  17.156 52.137 -6.477  4.211  1.191  O26  PVD 26  
PVD N27  N27  N 0 1 N N N 1.329  15.354 56.186 -7.954  1.593  -1.727 N27  PVD 27  
PVD C28  C28  C 0 1 N N R 2.369  15.315 57.191 -6.664  1.847  -2.372 C28  PVD 28  
PVD C29  C29  C 0 1 N N N 1.732  15.531 58.564 -6.786  1.596  -3.876 C29  PVD 29  
PVD O30  O30  O 0 1 N N N 2.720  15.917 59.516 -7.058  0.212  -4.106 O30  PVD 30  
PVD C31  C31  C 0 1 N N N 3.422  16.393 56.886 -5.622  0.926  -1.791 C31  PVD 31  
PVD O32  O32  O 0 1 N N N 3.212  17.582 57.049 -5.928  0.135  -0.925 O32  PVD 32  
PVD N33  N33  N 0 1 N N N 4.555  15.929 56.430 -4.351  0.981  -2.235 N33  PVD 33  
PVD C34  C34  C 0 1 N N S 5.769  16.027 57.204 -3.338  0.086  -1.671 C34  PVD 34  
PVD C35  C35  C 0 1 N N N 6.516  14.674 57.313 -3.380  -1.257 -2.403 C35  PVD 35  
PVD C36  C36  C 0 1 N N N 5.638  13.585 57.924 -4.722  -1.943 -2.134 C36  PVD 36  
PVD C37  C37  C 0 1 N N N 5.945  13.480 59.409 -4.764  -3.285 -2.866 C37  PVD 37  
PVD N38  N38  N 0 1 N N N 6.854  12.368 59.616 -6.048  -3.942 -2.609 N38  PVD 38  
PVD C39  C39  C 0 1 N N N 7.279  12.067 60.825 -6.317  -5.169 -3.167 C39  PVD 39  
PVD N40  N40  N 0 1 N N N 8.572  12.095 61.084 -5.380  -5.781 -3.965 N40  PVD 40  
PVD N41  N41  N 0 1 N N N 6.421  11.734 61.771 -7.460  -5.753 -2.938 N41  PVD 41  
PVD C42  C42  C 0 1 N N N 6.678  17.109 56.581 -1.973  0.704  -1.834 C42  PVD 42  
PVD O43  O43  O 0 1 N N N 7.824  16.855 56.256 -1.858  1.786  -2.369 O43  PVD 43  
PVD N44  N44  N 0 1 N N N 6.175  18.325 56.397 -0.881  0.054  -1.386 N44  PVD 44  
PVD C45  C45  C 0 1 N N R 6.345  19.366 57.392 0.445   0.655  -1.544 C45  PVD 45  
PVD C46  C46  C 0 1 N N N 5.024  20.121 57.639 0.995   0.318  -2.932 C46  PVD 46  
PVD O47  O47  O 0 1 N N N 4.255  20.181 56.436 1.205   -1.092 -3.032 O47  PVD 47  
PVD C48  C48  C 0 1 N N N 7.462  20.303 56.896 1.374   0.109  -0.490 C48  PVD 48  
PVD O49  O49  O 0 1 N N N 8.353  20.684 57.641 0.967   -0.702 0.314  O49  PVD 49  
PVD N50  N50  N 0 1 N N N 7.415  20.662 55.615 2.655   0.522  -0.442 N50  PVD 50  
PVD C52  C52  C 0 1 N N S 6.681  21.809 55.113 3.558   -0.008 0.583  C52  PVD 51  
PVD C53  C53  C 0 1 N N N 7.169  23.083 55.840 4.156   -1.331 0.100  C53  PVD 52  
PVD C54  C54  C 0 1 N N N 5.949  23.902 56.332 3.045   -2.373 -0.039 C54  PVD 53  
PVD C55  C55  C 0 1 N N N 6.335  25.373 56.660 3.643   -3.696 -0.522 C55  PVD 54  
PVD N56  N56  N 0 1 N N N 5.178  26.186 57.119 2.579   -4.693 -0.656 N56  PVD 55  
PVD O57  O57  O 0 1 N N N 3.898  25.736 56.963 2.448   -5.723 0.308  O57  PVD 56  
PVD C58  C58  C 0 1 N N N 5.400  27.370 57.681 1.723   -4.631 -1.695 C58  PVD 57  
PVD O59  O59  O 0 1 N N N 4.487  28.083 58.073 0.842   -5.457 -1.806 O59  PVD 58  
PVD C61  C61  C 0 1 N N N 6.860  21.900 53.582 4.666   0.981  0.838  C61  PVD 59  
PVD O62  O62  O 0 1 N N N 7.930  21.616 53.055 4.698   2.026  0.224  O62  PVD 60  
PVD N63  N63  N 0 1 N N N 5.783  22.260 52.855 5.620   0.704  1.748  N63  PVD 61  
PVD C64  C64  C 0 1 N N S 5.589  23.561 52.170 6.697   1.665  1.996  C64  PVD 62  
PVD C65  C65  C 0 1 N N N 6.488  24.707 52.669 7.250   1.459  3.408  C65  PVD 63  
PVD C66  C66  C 0 1 N N N 5.598  25.907 53.062 7.349   -0.038 3.704  C66  PVD 64  
PVD C67  C67  C 0 1 N N N 5.518  26.980 51.958 8.389   -0.274 4.801  C67  PVD 65  
PVD C68  C68  C 0 1 N N N 4.173  27.709 52.089 8.857   -1.730 4.757  C68  PVD 66  
PVD N69  N69  N 0 1 N N N 3.104  26.860 51.567 10.079  -1.806 3.919  N69  PVD 67  
PVD C70  C70  C 0 1 N N N 5.802  23.392 50.670 7.799   1.456  0.990  C70  PVD 68  
PVD O71  O71  O 0 1 N N N 6.604  24.098 50.055 8.874   1.014  1.337  O71  PVD 69  
PVD N72  N72  N 0 1 N N N 5.090  22.471 50.080 7.569   1.770  -0.316 N72  PVD 70  
PVD C73  C73  C 0 1 N N S 5.236  22.249 48.656 8.692   1.535  -1.249 C73  PVD 71  
PVD C74  C74  C 0 1 N N N 4.771  20.823 48.177 9.840   2.494  -0.927 C74  PVD 72  
PVD C75  C75  C 0 1 N N N 4.743  19.708 49.280 9.397   3.932  -1.209 C75  PVD 73  
PVD C76  C76  C 0 1 N N N 6.144  19.330 49.874 10.545  4.891  -0.888 C76  PVD 74  
PVD N77  N77  N 0 1 N N N 6.771  18.089 49.339 10.122  6.267  -1.158 N77  PVD 75  
PVD O78  O78  O 0 1 N N N 7.803  17.596 50.073 10.595  6.941  -2.310 O78  PVD 76  
PVD C79  C79  C 0 1 N N N 5.918  17.144 49.051 9.281   6.892  -0.309 C79  PVD 77  
PVD O80  O80  O 0 1 N N N 6.109  16.014 49.430 8.931   8.032  -0.533 O80  PVD 78  
PVD C81  C81  C 0 1 N N N 4.502  23.417 47.887 9.163   0.113  -1.090 C81  PVD 79  
PVD O82  O82  O 0 1 N N N 5.137  24.099 47.099 8.437   -0.730 -0.606 O82  PVD 80  
PVD N83  N83  N 0 1 N N N 3.206  23.662 48.099 10.429  -0.208 -1.503 N83  PVD 81  
PVD C84  C84  C 0 1 N N S 2.518  24.753 47.375 10.800  -1.630 -1.295 C84  PVD 82  
PVD C85  C85  C 0 1 N N R 1.337  24.246 46.484 11.961  -2.001 -2.221 C85  PVD 83  
PVD O86  O86  O 0 1 N N N 1.184  22.835 46.552 13.114  -1.235 -1.869 O86  PVD 84  
PVD C87  C87  C 0 1 N N N 1.549  24.667 45.027 11.572  -1.703 -3.670 C87  PVD 85  
PVD C88  C88  C 0 1 N N N 1.970  25.837 48.337 11.221  -1.807 0.141  C88  PVD 86  
PVD O89  O89  O 0 1 N N N 1.949  27.017 47.994 11.840  -0.935 0.713  O89  PVD 87  
PVD N90  N90  N 0 1 N N N 1.515  25.441 49.518 10.894  -2.961 0.788  N90  PVD 88  
PVD C91  C91  C 0 1 N N S 0.943  26.365 50.515 11.332  -3.063 2.197  C91  PVD 89  
PVD C92  C92  C 0 1 N N R 0.366  25.556 51.682 12.353  -1.964 2.497  C92  PVD 90  
PVD O93  O93  O 0 1 N N N 1.336  24.627 52.150 13.411  -2.021 1.539  O93  PVD 91  
PVD C94  C94  C 0 1 N N N -0.887 24.801 51.224 12.925  -2.169 3.901  C94  PVD 92  
PVD C95  C95  C 0 1 N N N 1.998  27.360 51.050 10.133  -2.898 3.093  C95  PVD 93  
PVD O96  O96  O 0 1 N N N 1.798  28.563 50.977 9.233   -3.712 3.082  O96  PVD 94  
PVD H2   H2   H 0 1 N N N 3.979  11.209 54.145 -11.745 2.028  0.948  H2   PVD 95  
PVD H4   H4   H 0 1 N N N 6.325  11.052 53.116 -10.072 -0.355 3.510  H4   PVD 96  
PVD H5   H5   H 0 1 N N N 7.578  12.961 52.236 -8.359  1.465  4.248  H5   PVD 97  
PVD H8   H8   H 0 1 N N N 3.682  16.032 53.213 -8.217  3.111  -0.416 H8   PVD 98  
PVD H11  H11  H 0 1 N N N 2.093  11.631 55.768 -13.173 0.338  0.148  H11  PVD 99  
PVD H121 1H12 H 0 0 N N N -0.029 11.922 55.045 -12.956 2.387  -0.908 H121 PVD 100 
PVD H122 2H12 H 0 0 N N N 0.317  11.264 53.518 -13.255 1.101  -2.103 H122 PVD 101 
PVD H131 1H13 H 0 0 N N N -0.088 13.997 53.816 -11.393 2.622  -2.798 H131 PVD 102 
PVD H132 2H13 H 0 0 N N N 0.845  13.407 52.543 -10.841 0.943  -2.573 H132 PVD 103 
PVD H14  H14  H 0 1 N N N 2.979  14.589 54.689 -10.577 3.219  -0.554 H14  PVD 104 
PVD H17  H17  H 0 1 N N N 4.396  9.149  53.415 -12.014 -1.733 2.138  H17  PVD 105 
PVD H201 1H20 H 0 0 N N N 1.876  9.215  55.553 -14.644 -2.150 1.773  H201 PVD 106 
PVD H202 2H20 H 0 0 N N N 2.629  8.244  56.710 -14.334 -1.930 3.512  H202 PVD 107 
PVD H211 1H21 H 0 0 N N N 2.239  6.428  55.211 -15.879 0.010  3.542  H211 PVD 108 
PVD H212 2H21 H 0 0 N N N 3.659  6.918  54.431 -16.188 -0.210 1.803  H212 PVD 109 
PVD H23  H23  H 0 1 N N N 1.891  8.550  51.785 -18.954 -2.004 3.434  H23  PVD 110 
PVD H25  H25  H 0 1 N N N 7.969  16.436 51.398 -6.987  4.065  4.187  H25  PVD 111 
PVD H26  H26  H 0 1 N N N 5.063  17.730 52.323 -6.906  5.066  1.332  H26  PVD 112 
PVD H27  H27  H 0 1 N N N 0.328  15.346 56.381 -8.137  0.726  -1.332 H27  PVD 113 
PVD H28  H28  H 0 1 N N N 2.882  14.325 57.185 -6.369  2.883  -2.200 H28  PVD 114 
PVD H291 1H29 H 0 0 N N N 1.159  14.636 58.901 -7.600  2.198  -4.280 H291 PVD 115 
PVD H292 2H29 H 0 0 N N N 0.890  16.261 58.521 -5.853  1.870  -4.367 H292 PVD 116 
PVD H30  H30  H 0 1 N N N 2.324  16.051 60.369 -7.127  0.096  -5.064 H30  PVD 117 
PVD H33  H33  H 0 1 N N N 4.494  15.506 55.504 -4.106  1.614  -2.929 H33  PVD 118 
PVD H34  H34  H 0 1 N N N 5.494  16.315 58.245 -3.542  -0.071 -0.612 H34  PVD 119 
PVD H351 1H35 H 0 0 N N N 7.474  14.784 57.874 -3.265  -1.091 -3.474 H351 PVD 120 
PVD H352 2H35 H 0 0 N N N 6.926  14.357 56.326 -2.570  -1.892 -2.045 H352 PVD 121 
PVD H361 1H36 H 0 0 N N N 5.745  12.608 57.398 -4.837  -2.109 -1.063 H361 PVD 122 
PVD H362 2H36 H 0 0 N N N 4.554  13.752 57.725 -5.532  -1.308 -2.493 H362 PVD 123 
PVD H371 1H37 H 0 0 N N N 5.023  13.400 60.031 -4.649  -3.119 -3.938 H371 PVD 124 
PVD H372 2H37 H 0 0 N N N 6.334  14.435 59.834 -3.954  -3.920 -2.508 H372 PVD 125 
PVD H38  H38  H 0 1 N N N 7.668  12.505 59.016 -6.709  -3.510 -2.046 H38  PVD 126 
PVD H401 1H40 H 0 0 N N N 8.935  13.014 60.831 -5.570  -6.648 -4.359 H401 PVD 127 
PVD H402 2H40 H 0 0 N N N 8.901  11.862 62.021 -4.530  -5.347 -4.136 H402 PVD 128 
PVD H41  H41  H 0 1 N N N 5.867  12.180 61.040 -7.649  -6.619 -3.331 H41  PVD 129 
PVD H44  H44  H 0 1 N N N 5.674  18.455 55.518 -0.973  -0.812 -0.958 H44  PVD 130 
PVD H45  H45  H 0 1 N N N 6.633  18.925 58.375 0.369   1.737  -1.436 H45  PVD 131 
PVD H461 1H46 H 0 0 N N N 5.198  21.134 58.072 0.281   0.635  -3.692 H461 PVD 132 
PVD H462 2H46 H 0 0 N N N 4.444  19.679 58.482 1.941   0.838  -3.084 H462 PVD 133 
PVD H47  H47  H 0 1 N N N 3.441  20.646 56.588 1.550   -1.260 -3.919 H47  PVD 134 
PVD H50  H50  H 0 1 N N N 7.953  20.046 55.006 2.981   1.171  -1.085 H50  PVD 135 
PVD H52  H52  H 0 1 N N N 5.590  21.701 55.317 3.002   -0.177 1.505  H52  PVD 136 
PVD H531 1H53 H 0 0 N N N 7.856  23.692 55.206 4.637   -1.181 -0.866 H531 PVD 137 
PVD H532 2H53 H 0 0 N N N 7.879  22.849 56.667 4.894   -1.681 0.822  H532 PVD 138 
PVD H541 1H54 H 0 0 N N N 5.453  23.409 57.200 2.564   -2.523 0.928  H541 PVD 139 
PVD H542 2H54 H 0 0 N N N 5.108  23.856 55.601 2.307   -2.023 -0.761 H542 PVD 140 
PVD H551 1H55 H 0 0 N N N 6.842  25.855 55.792 4.124   -3.546 -1.489 H551 PVD 141 
PVD H552 2H55 H 0 0 N N N 7.168  25.411 57.400 4.381   -4.046 0.200  H552 PVD 142 
PVD H57  H57  H 0 1 N N N 3.159  26.256 57.256 1.695   -6.266 0.037  H57  PVD 143 
PVD H58  H58  H 0 1 N N N 6.409  27.789 57.832 1.822   -3.846 -2.430 H58  PVD 144 
PVD H63  H63  H 0 1 N N N 5.085  21.517 52.822 5.594   -0.132 2.239  H63  PVD 145 
PVD H64  H64  H 0 1 N N N 4.543  23.860 52.413 6.308   2.679  1.903  H64  PVD 146 
PVD H651 1H65 H 0 0 N N N 7.273  24.985 51.928 8.240   1.910  3.480  H651 PVD 147 
PVD H652 2H65 H 0 0 N N N 7.162  24.388 53.498 6.583   1.929  4.131  H652 PVD 148 
PVD H661 1H66 H 0 0 N N N 5.933  26.353 54.028 6.379   -0.408 4.037  H661 PVD 149 
PVD H662 2H66 H 0 0 N N N 4.580  25.567 53.362 7.648   -0.568 2.800  H662 PVD 150 
PVD H671 1H67 H 0 0 N N N 5.680  26.559 50.938 9.241   0.387  4.641  H671 PVD 151 
PVD H672 2H67 H 0 0 N N N 6.388  27.678 51.974 7.944   -0.064 5.774  H672 PVD 152 
PVD H681 1H68 H 0 0 N N N 4.189  28.712 51.603 9.083   -2.072 5.767  H681 PVD 153 
PVD H682 2H68 H 0 0 N N N 3.974  28.041 53.135 8.075   -2.353 4.323  H682 PVD 154 
PVD H69  H69  H 0 1 N N N 3.132  25.840 51.563 10.783  -1.139 3.954  H69  PVD 155 
PVD H72  H72  H 0 1 N N N 4.459  21.957 50.694 6.719   2.128  -0.616 H72  PVD 156 
PVD H73  H73  H 0 1 N N N 6.324  22.265 48.413 8.357   1.697  -2.273 H73  PVD 157 
PVD H741 1H74 H 0 0 N N N 5.396  20.489 47.316 10.111  2.397  0.124  H741 PVD 158 
PVD H742 2H74 H 0 0 N N N 3.774  20.895 47.684 10.702  2.251  -1.549 H742 PVD 159 
PVD H751 1H75 H 0 0 N N N 4.230  18.797 48.894 9.126   4.029  -2.261 H751 PVD 160 
PVD H752 2H75 H 0 0 N N N 4.042  19.993 50.099 8.536   4.175  -0.588 H752 PVD 161 
PVD H761 1H76 H 0 0 N N N 6.079  19.271 50.986 10.816  4.794  0.163  H761 PVD 162 
PVD H762 2H76 H 0 0 N N N 6.847  20.188 49.759 11.407  4.648  -1.509 H762 PVD 163 
PVD H78  H78  H 0 1 N N N 8.203  16.805 49.732 10.201  7.823  -2.299 H78  PVD 164 
PVD H79  H79  H 0 1 N N N 4.999  17.307 48.464 8.920   6.379  0.569  H79  PVD 165 
PVD H83  H83  H 0 1 N N N 2.763  23.046 48.781 11.033  0.440  -1.899 H83  PVD 166 
PVD H84  H84  H 0 1 N N N 3.302  25.194 46.717 9.943   -2.269 -1.508 H84  PVD 167 
PVD H85  H85  H 0 1 N N N 0.405  24.713 46.880 12.184  -3.063 -2.116 H85  PVD 168 
PVD H86  H86  H 0 1 N N N 0.467  22.527 46.011 13.820  -1.499 -2.475 H86  PVD 169 
PVD H871 1H87 H 0 0 N N N 2.538  24.330 44.637 12.399  -1.967 -4.330 H871 PVD 170 
PVD H872 2H87 H 0 0 N N N 0.707  24.306 44.392 10.692  -2.288 -3.938 H872 PVD 171 
PVD H873 3H87 H 0 0 N N N 1.699  25.768 44.930 11.349  -0.641 -3.775 H873 PVD 172 
PVD H90  H90  H 0 1 N N N 1.604  24.435 49.658 10.404  -3.674 0.350  H90  PVD 173 
PVD H91  H91  H 0 1 N N N 0.140  26.956 50.016 11.786  -4.039 2.369  H91  PVD 174 
PVD H92  H92  H 0 1 N N N 0.094  26.254 52.508 11.865  -0.990 2.442  H92  PVD 175 
PVD H93  H93  H 0 1 N N N 0.978  24.126 52.873 13.764  -2.921 1.565  H93  PVD 176 
PVD H941 1H94 H 0 0 N N N -0.689 24.164 50.331 13.711  -1.436 4.084  H941 PVD 177 
PVD H942 2H94 H 0 0 N N N -1.307 24.213 52.073 12.132  -2.043 4.639  H942 PVD 178 
PVD H943 3H94 H 0 0 N N N -1.645 25.483 50.772 13.340  -3.174 3.981  H943 PVD 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 
PVD N1  C2   SING N N 1   
PVD N1  C9   SING N N 2   
PVD N1  C14  SING N N 3   
PVD C2  C3   SING N N 4   
PVD C2  N11  SING N N 5   
PVD C2  H2   SING N N 6   
PVD C3  C4   DOUB N N 7   
PVD C3  N17  SING N N 8   
PVD C4  C10  SING N N 9   
PVD C4  H4   SING N N 10  
PVD C5  C6   DOUB Y N 11  
PVD C5  C10  SING Y N 12  
PVD C5  H5   SING N N 13  
PVD C6  C7   SING Y N 14  
PVD C6  O25  SING N N 15  
PVD C7  C8   DOUB Y N 16  
PVD C7  O26  SING N N 17  
PVD C8  C9   SING Y N 18  
PVD C8  H8   SING N N 19  
PVD C9  C10  DOUB Y N 20  
PVD N11 C12  SING N N 21  
PVD N11 H11  SING N N 22  
PVD C12 C13  SING N N 23  
PVD C12 H121 SING N N 24  
PVD C12 H122 SING N N 25  
PVD C13 C14  SING N N 26  
PVD C13 H131 SING N N 27  
PVD C13 H132 SING N N 28  
PVD C14 C15  SING N N 29  
PVD C14 H14  SING N N 30  
PVD C15 O16  DOUB N N 31  
PVD C15 N27  SING N N 32  
PVD N17 C18  SING N N 33  
PVD N17 H17  SING N N 34  
PVD C18 O19  DOUB N N 35  
PVD C18 C20  SING N N 36  
PVD C20 C21  SING N N 37  
PVD C20 H201 SING N N 38  
PVD C20 H202 SING N N 39  
PVD C21 C22  SING N N 40  
PVD C21 H211 SING N N 41  
PVD C21 H212 SING N N 42  
PVD C22 O23  SING N N 43  
PVD C22 O24  DOUB N N 44  
PVD O23 H23  SING N N 45  
PVD O25 H25  SING N N 46  
PVD O26 H26  SING N N 47  
PVD N27 C28  SING N N 48  
PVD N27 H27  SING N N 49  
PVD C28 C29  SING N N 50  
PVD C28 C31  SING N N 51  
PVD C28 H28  SING N N 52  
PVD C29 O30  SING N N 53  
PVD C29 H291 SING N N 54  
PVD C29 H292 SING N N 55  
PVD O30 H30  SING N N 56  
PVD C31 O32  DOUB N N 57  
PVD C31 N33  SING N N 58  
PVD N33 C34  SING N N 59  
PVD N33 H33  SING N N 60  
PVD C34 C35  SING N N 61  
PVD C34 C42  SING N N 62  
PVD C34 H34  SING N N 63  
PVD C35 C36  SING N N 64  
PVD C35 H351 SING N N 65  
PVD C35 H352 SING N N 66  
PVD C36 C37  SING N N 67  
PVD C36 H361 SING N N 68  
PVD C36 H362 SING N N 69  
PVD C37 N38  SING N N 70  
PVD C37 H371 SING N N 71  
PVD C37 H372 SING N N 72  
PVD N38 C39  SING N N 73  
PVD N38 H38  SING N N 74  
PVD C39 N40  SING N N 75  
PVD C39 N41  DOUB N N 76  
PVD N40 H401 SING N N 77  
PVD N40 H402 SING N N 78  
PVD N41 H41  SING N N 79  
PVD C42 O43  DOUB N N 80  
PVD C42 N44  SING N N 81  
PVD N44 C45  SING N N 82  
PVD N44 H44  SING N N 83  
PVD C45 C46  SING N N 84  
PVD C45 C48  SING N N 85  
PVD C45 H45  SING N N 86  
PVD C46 O47  SING N N 87  
PVD C46 H461 SING N N 88  
PVD C46 H462 SING N N 89  
PVD O47 H47  SING N N 90  
PVD C48 O49  DOUB N N 91  
PVD C48 N50  SING N N 92  
PVD N50 C52  SING N N 93  
PVD N50 H50  SING N N 94  
PVD C52 C53  SING N N 95  
PVD C52 C61  SING N N 96  
PVD C52 H52  SING N N 97  
PVD C53 C54  SING N N 98  
PVD C53 H531 SING N N 99  
PVD C53 H532 SING N N 100 
PVD C54 C55  SING N N 101 
PVD C54 H541 SING N N 102 
PVD C54 H542 SING N N 103 
PVD C55 N56  SING N N 104 
PVD C55 H551 SING N N 105 
PVD C55 H552 SING N N 106 
PVD N56 O57  SING N N 107 
PVD N56 C58  SING N N 108 
PVD O57 H57  SING N N 109 
PVD C58 O59  DOUB N N 110 
PVD C58 H58  SING N N 111 
PVD C61 O62  DOUB N N 112 
PVD C61 N63  SING N N 113 
PVD N63 C64  SING N N 114 
PVD N63 H63  SING N N 115 
PVD C64 C65  SING N N 116 
PVD C64 C70  SING N N 117 
PVD C64 H64  SING N N 118 
PVD C65 C66  SING N N 119 
PVD C65 H651 SING N N 120 
PVD C65 H652 SING N N 121 
PVD C66 C67  SING N N 122 
PVD C66 H661 SING N N 123 
PVD C66 H662 SING N N 124 
PVD C67 C68  SING N N 125 
PVD C67 H671 SING N N 126 
PVD C67 H672 SING N N 127 
PVD C68 N69  SING N N 128 
PVD C68 H681 SING N N 129 
PVD C68 H682 SING N N 130 
PVD N69 C95  SING N N 131 
PVD N69 H69  SING N N 132 
PVD C70 O71  DOUB N N 133 
PVD C70 N72  SING N N 134 
PVD N72 C73  SING N N 135 
PVD N72 H72  SING N N 136 
PVD C73 C74  SING N N 137 
PVD C73 C81  SING N N 138 
PVD C73 H73  SING N N 139 
PVD C74 C75  SING N N 140 
PVD C74 H741 SING N N 141 
PVD C74 H742 SING N N 142 
PVD C75 C76  SING N N 143 
PVD C75 H751 SING N N 144 
PVD C75 H752 SING N N 145 
PVD C76 N77  SING N N 146 
PVD C76 H761 SING N N 147 
PVD C76 H762 SING N N 148 
PVD N77 O78  SING N N 149 
PVD N77 C79  SING N N 150 
PVD O78 H78  SING N N 151 
PVD C79 O80  DOUB N N 152 
PVD C79 H79  SING N N 153 
PVD C81 O82  DOUB N N 154 
PVD C81 N83  SING N N 155 
PVD N83 C84  SING N N 156 
PVD N83 H83  SING N N 157 
PVD C84 C85  SING N N 158 
PVD C84 C88  SING N N 159 
PVD C84 H84  SING N N 160 
PVD C85 O86  SING N N 161 
PVD C85 C87  SING N N 162 
PVD C85 H85  SING N N 163 
PVD O86 H86  SING N N 164 
PVD C87 H871 SING N N 165 
PVD C87 H872 SING N N 166 
PVD C87 H873 SING N N 167 
PVD C88 O89  DOUB N N 168 
PVD C88 N90  SING N N 169 
PVD N90 C91  SING N N 170 
PVD N90 H90  SING N N 171 
PVD C91 C92  SING N N 172 
PVD C91 C95  SING N N 173 
PVD C91 H91  SING N N 174 
PVD C92 O93  SING N N 175 
PVD C92 C94  SING N N 176 
PVD C92 H92  SING N N 177 
PVD O93 H93  SING N N 178 
PVD C94 H941 SING N N 179 
PVD C94 H942 SING N N 180 
PVD C94 H943 SING N N 181 
PVD C95 O96  DOUB N N 182 
# 
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 
PVD SMILES           ACDLabs              10.04 O=CN(O)CCCC4NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C1N2c3c(C=C(NC(=O)CCC(=O)O)C2NCC1)cc(O)c(O)c3)CO)CCCNC(=[N@H])N)CO)CCCN(O)C=O)CCCCNC(=O)C(NC(=O)C(NC4=O)C(O)C)C(O)C 
PVD InChI            InChI                1.02b 
;InChI=1/C55H85N17O22/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/h20-22,25-28,30-33,35-37,43-45,58,73-74,77-80,93-94H,3-19,23-24H2,1-2H3,(H,59,91)(H,61,81)(H,62,85)(H,63,84)(H,64,89)(H,65,88)(H,66,86)(H,67,90)(H,68,87)(H,69,92)(H,82,83)(H4,56,57,60)/t27-,28-,30+,31+,32+,33+,35-,36-,37?,43+,44+,45-/m1/s1/f/h56,59-69,82H,57H2/b56-55-
;
PVD InChIKey         InChI                1.02b IXTLVPXCZJJUQB-KXVFFIBSDH 
PVD SMILES_CANONICAL CACTVS               3.341 
C[C@@H](O)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCCN(O)C=O)NC(=O)[C@H](CCCCNC1=O)NC(=O)[C@H](CCCN(O)C=O)NC(=O)[C@@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CO)NC(=O)[C@H]2CCN[C@@H]3N2c4cc(O)c(O)cc4C=C3NC(=O)CCC(O)=O)[C@@H](C)O 
PVD SMILES           CACTVS               3.341 C[CH](O)[CH]1NC(=O)[CH](NC(=O)[CH](CCCN(O)C=O)NC(=O)[CH](CCCCNC1=O)NC(=O)[CH](CCCN(O)C=O)NC(=O)[CH](CO)NC(=O)[CH](CCCNC(N)=N)NC(=O)[CH](CO)NC(=O)[CH]2CCN[CH]3N2c4cc(O)c(O)cc4C=C3NC(=O)CCC(O)=O)[CH](C)O 
PVD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 
C[C@H]([C@H]1C(=O)N[C@H](C(=O)NCCCC[C@@H](C(=O)N[C@H](C(=O)N1)CCCN(C=O)O)NC(=O)[C@H](CCCN(C=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CO)NC(=O)C2CCNC3N2c4cc(c(cc4C=C3NC(=O)CCC(=O)O)O)O)[C@@H](C)O)O 
PVD SMILES           "OpenEye OEToolkits" 1.5.0 CC(C1C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)N1)CCCN(C=O)O)NC(=O)C(CCCN(C=O)O)NC(=O)C(CO)NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C2CCNC3N2c4cc(c(cc4C=C3NC(=O)CCC(=O)O)O)O)C(C)O)O 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
PVD "SYSTEMATIC NAME" ACDLabs              10.04 
;N-({(1R,4aR)-5-[(3-carboxypropanoyl)amino]-8,9-dihydroxy-2,3,4,4a-tetrahydro-1H-pyrimido[1,2-a]quinolin-1-yl}carbonyl)-D-seryl-L-arginyl-D-seryl-N~5~-formyl-N-{(3S,6S,9S,12S)-9-{3-[formyl(hydroxy)amino]propyl}-3,6-bis[(1R)-1-hydroxyethyl]-2,5,8,11-tetraoxo-1,4,7,10-tetraazacyclohexadecan-12-yl}-N~5~-hydroxy-L-ornithinamide
;
PVD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;4-[[1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(3S,6S,9S,12S)-3,6-bis(1-hydroxyethyl)-9-[3-(hydroxy-methanoyl-amino)propyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-5-(hydroxy-methanoyl-amino)-1-oxo-pentan-2-yl]amino]-3-hydroxy-1-oxo-propan-2-yl]amino]-5-carbamimidamido-1-oxo-pentan-2-yl]amino]-3-hydroxy-1-oxo-propan-2-yl]carbamoyl]-8,9-dihydroxy-2,3,4,4a-tetrahydro-1H-pyrimido[1,2-a]quinolin-5-yl]amino]-4-oxo-butanoic acid
;
# 
