data_DVV
# 
_chem_comp.id                                    DVV 
_chem_comp.name                                  "DESVANCOSAMINYL VANCOMYCIN" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C59 H62 Cl2 N8 O22" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-06-19 
_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                        1306.070 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DVV 
_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        1PN3 
_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 
DVV O71    O71    O  0 1 N N N 5.347  78.716 22.889 -2.731  -2.320 4.021  O71    DVV 1   
DVV C70    C70    C  0 1 N N N 6.208  77.838 22.643 -3.603  -1.288 4.138  C70    DVV 2   
DVV O80    O80    O  0 1 N N N 7.398  77.929 22.745 -4.275  -1.065 5.134  O80    DVV 3   
DVV C69    C69    C  0 1 N N S 5.612  76.496 22.043 -3.621  -0.466 2.884  C69    DVV 4   
DVV N68    N68    N  0 1 N N N 4.507  75.926 22.830 -4.658  0.548  3.005  N68    DVV 5   
DVV C56    C56    C  0 1 N N N 4.436  75.760 24.155 -6.017  0.298  3.114  C56    DVV 6   
DVV O57    O57    O  0 1 N N N 5.365  75.903 24.926 -6.535  -0.814 3.014  O57    DVV 7   
DVV C55    C55    C  0 1 N N S 3.084  75.195 24.649 -6.873  1.570  3.233  C55    DVV 8   
DVV N54    N54    N  0 1 N N N 3.258  73.920 25.205 -6.130  2.575  4.011  N54    DVV 9   
DVV C45    C45    C  0 1 N N N 2.991  72.706 24.723 -6.118  2.575  5.402  C45    DVV 10  
DVV O46    O46    O  0 1 N N N 3.128  71.724 25.434 -6.797  1.810  6.091  O46    DVV 11  
DVV C44    C44    C  0 1 N N R 2.446  72.480 23.267 -5.015  3.424  6.055  C44    DVV 12  
DVV N43    N43    N  0 1 N N N 1.571  71.382 23.387 -4.881  4.753  5.472  N43    DVV 13  
DVV C34    C34    C  0 1 N N N 0.578  71.166 22.510 -5.447  5.879  6.064  C34    DVV 14  
DVV O35    O35    O  0 1 N N N 0.360  71.854 21.533 -6.179  5.857  7.054  O35    DVV 15  
DVV C33    C33    C  0 1 N N R -0.258 69.981 22.898 -5.049  7.186  5.385  C33    DVV 16  
DVV N32    N32    N  0 1 N N N -0.534 69.124 21.717 -4.512  7.985  6.491  N32    DVV 17  
DVV C26    C26    C  0 1 N N N -0.041 67.896 21.697 -3.269  8.594  6.469  C26    DVV 18  
DVV O27    O27    O  0 1 N N N 0.676  67.444 22.620 -2.441  8.428  5.570  O27    DVV 19  
DVV C25    C25    C  0 1 N N S -0.275 66.954 20.485 -2.986  9.579  7.610  C25    DVV 20  
DVV N24    N24    N  0 1 N N N -1.553 67.121 19.741 -2.720  10.855 6.948  N24    DVV 21  
DVV C12    C12    C  0 1 N N N -2.488 66.132 19.731 -2.063  11.915 7.559  C12    DVV 22  
DVV O13    O13    O  0 1 N N N -2.360 65.084 20.340 -1.656  11.911 8.720  O13    DVV 23  
DVV C11    C11    C  0 1 N N R -3.805 66.337 18.899 -1.926  13.128 6.637  C11    DVV 24  
DVV N10    N10    N  0 1 N N N -3.817 67.588 18.179 -0.750  13.845 7.069  N10    DVV 25  
DVV C4     C4     C  0 1 N N N -4.251 67.644 16.908 0.099   14.515 6.198  C4     DVV 26  
DVV O5     O5     O  0 1 N N N -4.645 66.675 16.307 -0.050  14.575 4.979  O5     DVV 27  
DVV C3     C3     C  0 1 N N R -4.218 69.009 16.222 1.291   15.134 6.920  C3     DVV 28  
DVV N2     N2     N  0 1 N N N -5.406 69.099 15.307 1.635   16.341 6.214  N2     DVV 29  
DVV C1     C1     C  0 1 N N N -5.941 70.469 15.086 0.525   17.294 6.207  C1     DVV 30  
DVV C6     C6     C  0 1 N N N -2.923 69.098 15.438 2.456   14.138 6.970  C6     DVV 31  
DVV C7     C7     C  0 1 N N N -1.938 70.254 15.713 3.705   14.640 7.723  C7     DVV 32  
DVV C8     C8     C  0 1 N N N -0.531 69.753 15.453 3.328   15.007 9.161  C8     DVV 33  
DVV C9     C9     C  0 1 N N N -2.028 70.757 17.105 4.354   15.844 7.037  C9     DVV 34  
DVV C14    C14    C  0 1 N N R -5.127 66.020 19.751 -3.166  14.047 6.622  C14    DVV 35  
DVV O15    O15    O  0 1 N N N -6.267 66.252 18.964 -3.540  14.399 7.954  O15    DVV 36  
DVV C16    C16    C  0 1 Y N N -5.254 66.864 20.999 -4.335  13.437 5.871  C16    DVV 37  
DVV C18    C18    C  0 1 Y N N -5.698 68.235 20.976 -5.463  12.922 6.529  C18    DVV 38  
DVV C20    C20    C  0 1 Y N N -5.632 69.022 22.136 -6.468  12.270 5.813  C20    DVV 39  
DVV C21    C21    C  0 1 Y N N -5.115 68.447 23.326 -6.336  12.109 4.433  C21    DVV 40  
DVV O22    O22    O  0 1 N N N -4.835 69.183 24.473 -7.249  11.367 3.720  O22    DVV 41  
DVV C40    C40    C  0 1 Y N N -3.806 70.140 24.349 -7.211  9.993  3.892  C40    DVV 42  
DVV C38    C38    C  0 1 Y N N -2.662 69.801 23.601 -6.157  9.300  4.510  C38    DVV 43  
DVV C36    C36    C  0 1 Y N N -1.472 70.453 23.708 -6.203  7.910  4.706  C36    DVV 44  
DVV C37    C37    C  0 1 Y N N -1.404 71.501 24.598 -7.299  7.218  4.185  C37    DVV 45  
DVV C39    C39    C  0 1 Y N N -2.525 71.911 25.385 -8.318  7.890  3.484  C39    DVV 46  
DVV O66    O66    O  0 1 N N N -2.441 72.954 26.336 -9.375  7.228  2.872  O66    DVV 47  
DVV C65    C65    C  0 1 Y N N -1.385 73.882 26.235 -9.067  5.966  2.409  C65    DVV 48  
DVV C63    C63    C  0 1 Y N N -0.360 73.807 27.217 -8.108  5.800  1.407  C63    DVV 49  
DVV C61    C61    C  0 1 Y N N 0.811  74.563 27.093 -7.586  4.532  1.171  C61    DVV 50  
DVV C60    C60    C  0 1 Y N N 1.003  75.428 25.971 -8.029  3.426  1.914  C60    DVV 51  
DVV C62    C62    C  0 1 Y N N -0.022 75.533 24.994 -9.113  3.597  2.793  C62    DVV 52  
DVV C64    C64    C  0 1 Y N N -1.197 74.774 25.126 -9.632  4.866  3.047  C64    DVV 53  
DVV CL6    CL6    CL 0 0 N N N -2.438 74.994 23.889 -10.890 5.039  4.211  CL6    DVV 54  
DVV C58    C58    C  0 1 N N R 2.322  76.145 25.697 -7.315  2.086  1.841  C58    DVV 55  
DVV O59    O59    O  0 1 N N N 3.086  76.335 26.840 -6.178  2.175  0.978  O59    DVV 56  
DVV C41    C41    C  0 1 Y N N -3.760 71.224 25.260 -8.292  9.280  3.369  C41    DVV 57  
DVV O42    O42    O  0 1 N N N -4.883 71.546 26.053 -9.319  9.942  2.764  O42    DVV 58  
DVV "C1'"  "C1'"  C  0 1 N N S -5.908 72.368 25.491 -10.399 10.359 3.596  "C1'"  DVV 59  
DVV "O5'"  "O5'"  O  0 1 N N N -5.444 73.683 25.376 -10.991 9.224  4.224  "O5'"  DVV 60  
DVV "C5'"  "C5'"  C  0 1 N N R -6.379 74.587 24.807 -12.069 9.578  5.092  "C5'"  DVV 61  
DVV "C6'"  "C6'"  C  0 1 N N N -5.565 75.919 24.696 -12.530 8.305  5.795  "C6'"  DVV 62  
DVV "O6'"  "O6'"  O  0 1 N N N -4.935 76.603 25.692 -11.434 7.762  6.509  "O6'"  DVV 63  
DVV "C4'"  "C4'"  C  0 1 N N S -7.702 74.634 25.597 -13.199 10.222 4.286  "C4'"  DVV 64  
DVV "O4'"  "O4'"  O  0 1 N N N -8.659 75.286 24.773 -14.230 10.646 5.174  "O4'"  DVV 65  
DVV "C3'"  "C3'"  C  0 1 N N S -8.216 73.215 25.976 -12.685 11.427 3.497  "C3'"  DVV 66  
DVV "O3'"  "O3'"  O  0 1 N N N -9.208 73.329 26.962 -13.698 11.866 2.591  "O3'"  DVV 67  
DVV "C2'"  "C2'"  C  0 1 N N R -7.058 72.354 26.427 -11.421 11.076 2.713  "C2'"  DVV 68  
DVV "O2'"  "O2'"  O  0 1 N N N -7.569 71.015 26.585 -10.845 12.272 2.189  "O2'"  DVV 69  
DVV C19    C19    C  0 1 Y N N -4.717 67.110 23.347 -5.263  12.677 3.750  C19    DVV 70  
DVV CL2    CL2    CL 0 0 N N N -3.967 66.443 24.754 -5.099  12.529 2.040  CL2    DVV 71  
DVV C17    C17    C  0 1 Y N N -4.784 66.323 22.213 -4.267  13.335 4.470  C17    DVV 72  
DVV C28    C28    C  0 1 N N N 0.934  66.992 19.553 -4.063  9.733  8.679  C28    DVV 73  
DVV C29    C29    C  0 1 N N N 1.082  68.230 18.672 -4.341  8.434  9.402  C29    DVV 74  
DVV O30    O30    O  0 1 N N N 1.067  69.369 19.142 -3.511  7.544  9.565  O30    DVV 75  
DVV N31    N31    N  0 1 N N N 1.289  67.981 17.398 -5.639  8.364  9.860  N31    DVV 76  
DVV C47    C47    C  0 1 Y N N 3.666  72.522 22.312 -3.712  2.640  6.054  C47    DVV 77  
DVV C49    C49    C  0 1 Y N N 4.737  71.595 22.353 -3.252  2.028  7.225  C49    DVV 78  
DVV C51    C51    C  0 1 Y N N 5.879  71.842 21.569 -2.169  1.148  7.184  C51    DVV 79  
DVV C52    C52    C  0 1 Y N N 5.974  72.981 20.742 -1.572  0.824  5.964  C52    DVV 80  
DVV O53    O53    O  0 1 N N N 7.104  73.268 20.038 -0.528  -0.053 5.962  O53    DVV 81  
DVV C50    C50    C  0 1 Y N N 4.894  73.906 20.668 -2.026  1.410  4.775  C50    DVV 82  
DVV C48    C48    C  0 1 Y N N 3.759  73.628 21.463 -3.032  2.384  4.855  C48    DVV 83  
DVV C73    C73    C  0 1 Y N N 4.950  75.217 19.878 -1.515  0.979  3.463  C73    DVV 84  
DVV C75    C75    C  0 1 Y N N 4.666  75.221 18.482 -0.245  1.441  3.063  C75    DVV 85  
DVV O79    O79    O  0 1 N N N 4.412  74.095 17.785 0.509   2.233  3.886  O79    DVV 86  
DVV C76    C76    C  0 1 Y N N 4.700  76.435 17.729 0.297   1.091  1.828  C76    DVV 87  
DVV C77    C77    C  0 1 Y N N 5.021  77.645 18.338 -0.419  0.272  0.964  C77    DVV 88  
DVV O78    O78    O  0 1 N N N 5.060  78.815 17.686 0.105   -0.064 -0.246 O78    DVV 89  
DVV C74    C74    C  0 1 Y N N 5.329  77.677 19.742 -1.676  -0.203 1.337  C74    DVV 90  
DVV C72    C72    C  0 1 Y N N 5.300  76.491 20.519 -2.248  0.129  2.582  C72    DVV 91  
DVV H71    H71    H  0 1 N N N 4.403  78.644 22.808 -2.703  -2.869 4.833  H71    DVV 92  
DVV H69    H69    H  0 1 N N N 6.483  75.807 22.144 -3.935  -1.148 2.084  H69    DVV 93  
DVV H68    H68    H  0 1 N N N 3.652  75.592 22.385 -4.388  1.511  2.843  H68    DVV 94  
DVV H55    H55    H  0 1 N N N 2.434  75.137 23.745 -7.754  1.296  3.825  H55    DVV 95  
DVV H54    H54    H  0 1 N N N 3.656  73.865 26.142 -5.528  3.221  3.511  H54    DVV 96  
DVV H44    H44    H  0 1 N N N 1.802  73.243 22.771 -5.329  3.567  7.097  H44    DVV 97  
DVV H43    H43    H  0 1 N N N 1.661  70.709 24.148 -4.356  4.856  4.609  H43    DVV 98  
DVV H33    H33    H  0 1 N N N 0.293  69.299 23.587 -4.263  7.015  4.642  H33    DVV 99  
DVV H32    H32    H  0 1 N N N -1.078 69.387 20.895 -5.130  8.142  7.281  H32    DVV 100 
DVV H25    H25    H  0 1 N N N -0.389 65.940 20.935 -2.060  9.256  8.101  H25    DVV 101 
DVV H24    H24    H  0 1 N N N -1.801 67.956 19.211 -3.028  10.964 5.986  H24    DVV 102 
DVV H11    H11    H  0 1 N N N -3.813 65.565 18.094 -1.690  12.778 5.625  H11    DVV 103 
DVV H10    H10    H  0 1 N N N -3.505 68.470 18.586 -0.537  13.842 8.063  H10    DVV 104 
DVV H3     H3     H  0 1 N N N -4.263 69.848 16.955 0.977   15.431 7.926  H3     DVV 105 
DVV HN2    HN2    H  0 1 N N N -6.149 68.483 15.638 1.881   16.122 5.243  HN2    DVV 106 
DVV H11A   1H1    H  0 0 N N N -5.129 71.142 14.725 0.709   18.079 5.469  H11A   DVV 107 
DVV H12    2H1    H  0 1 N N N -6.823 70.536 14.407 0.418   17.756 7.192  H12    DVV 108 
DVV H13    3H1    H  0 1 N N N -6.175 70.950 16.064 -0.409  16.785 5.955  H13    DVV 109 
DVV H61A   1H6    H  0 0 N N N -3.167 69.092 14.350 2.746   13.879 5.942  H61A   DVV 110 
DVV H62A   2H6    H  0 0 N N N -2.376 68.133 15.548 2.115   13.200 7.428  H62A   DVV 111 
DVV H7     H7     H  0 1 N N N -2.201 71.102 15.038 4.445   13.832 7.772  H7     DVV 112 
DVV H81    1H8    H  0 1 N N N -0.411 69.321 14.432 4.210   15.330 9.724  H81    DVV 113 
DVV H82    2H8    H  0 1 N N N 0.181  70.588 15.652 2.897   14.146 9.682  H82    DVV 114 
DVV H83    3H8    H  0 1 N N N -0.288 68.834 16.036 2.595   15.820 9.185  H83    DVV 115 
DVV H91    1H9    H  0 1 N N N -1.891 69.930 17.840 3.635   16.659 6.904  H91    DVV 116 
DVV H92    2H9    H  0 1 N N N -1.316 71.592 17.304 5.190   16.225 7.633  H92    DVV 117 
DVV H93    3H9    H  0 1 N N N -3.073 71.051 17.359 4.754   15.575 6.055  H93    DVV 118 
DVV H14    H14    H  0 1 N N N -5.044 64.952 20.060 -2.913  14.993 6.127  H14    DVV 119 
DVV H15    H15    H  0 1 N N N -7.050 66.064 19.469 -3.431  15.359 8.024  H15    DVV 120 
DVV H18    H18    H  0 1 N N N -6.096 68.690 20.054 -5.557  12.985 7.610  H18    DVV 121 
DVV H20    H20    H  0 1 N N N -5.979 70.069 22.113 -7.318  11.849 6.342  H20    DVV 122 
DVV H38    H38    H  0 1 N N N -2.701 68.966 22.881 -5.279  9.840  4.854  H38    DVV 123 
DVV H37    H37    H  0 1 N N N -0.435 72.021 24.682 -7.342  6.140  4.307  H37    DVV 124 
DVV H63    H63    H  0 1 N N N -0.476 73.148 28.094 -7.696  6.656  0.882  H63    DVV 125 
DVV H61    H61    H  0 1 N N N 1.581  74.477 27.878 -6.780  4.440  0.447  H61    DVV 126 
DVV H62    H62    H  0 1 N N N 0.095  76.207 24.129 -9.518  2.753  3.344  H62    DVV 127 
DVV H58    H58    H  0 1 N N N 2.143  77.174 25.306 -7.991  1.357  1.379  H58    DVV 128 
DVV H59    H59    H  0 1 N N N 2.635  76.897 27.460 -6.067  1.299  0.576  H59    DVV 129 
DVV "H1'"  "H1'"  H  0 1 N N N -6.200 71.989 24.484 -9.987  11.038 4.353  "H1'"  DVV 130 
DVV "H5'"  "H5'"  H  0 1 N N N -6.762 74.295 23.801 -11.703 10.270 5.863  "H5'"  DVV 131 
DVV "H6'1" "1H6'" H  0 0 N N N -6.251 76.653 24.213 -12.876 7.579  5.060  "H6'1" DVV 132 
DVV "H6'2" "2H6'" H  0 0 N N N -4.788 75.734 23.918 -13.335 8.536  6.493  "H6'2" DVV 133 
DVV "H6'"  "H6'"  H  0 1 N N N -4.441 77.412 25.625 -10.667 8.334  6.333  "H6'"  DVV 134 
DVV "H4'"  "H4'"  H  0 1 N N N -7.538 75.180 26.555 -13.637 9.489  3.596  "H4'"  DVV 135 
DVV H1     H1     H  0 1 N N N -9.474 75.315 25.260 -13.790 10.954 5.981  H1     DVV 136 
DVV "H3'"  "H3'"  H  0 1 N N N -8.672 72.718 25.088 -12.500 12.272 4.171  "H3'"  DVV 137 
DVV H2     H2     H  0 1 N N N -9.522 72.463 27.193 -13.236 12.279 1.846  H2     DVV 138 
DVV "H2'"  "H2'"  H  0 1 N N N -6.656 72.762 27.384 -11.676 10.451 1.848  "H2'"  DVV 139 
DVV H4     H4     H  0 1 N N N -8.306 71.006 27.185 -11.514 12.966 2.292  H4     DVV 140 
DVV H17    H17    H  0 1 N N N -4.464 65.269 22.277 -3.412  13.738 3.932  H17    DVV 141 
DVV H281   1H28   H  0 0 N N N 0.944  66.077 18.916 -4.988  10.081 8.211  H281   DVV 142 
DVV H282   2H28   H  0 0 N N N 1.867  66.840 20.144 -3.742  10.481 9.408  H282   DVV 143 
DVV H311   1H31   H  0 0 N N N 1.388  68.808 16.809 -6.272  9.139  9.689  H311   DVV 144 
DVV H312   2H31   H  0 0 N N N 1.301  67.038 17.009 -5.971  7.550  10.366 H312   DVV 145 
DVV H49    H49    H  0 1 N N N 4.683  70.694 22.986 -3.751  2.206  8.174  H49    DVV 146 
DVV H51    H51    H  0 1 N N N 6.718  71.127 21.604 -1.816  0.677  8.096  H51    DVV 147 
DVV H53    H53    H  0 1 N N N 7.168  74.035 19.481 0.198   0.294  5.422  H53    DVV 148 
DVV H48    H48    H  0 1 N N N 2.896  74.314 21.418 -3.348  2.887  3.944  H48    DVV 149 
DVV H79    H79    H  0 1 N N N 4.223  74.098 16.854 0.134   3.125  3.917  H79    DVV 150 
DVV H76    H76    H  0 1 N N N 4.473  76.438 16.650 1.277   1.460  1.541  H76    DVV 151 
DVV H78    H78    H  0 1 N N N 5.279  79.641 18.102 -0.436  -0.750 -0.666 H78    DVV 152 
DVV H74    H74    H  0 1 N N N 5.593  78.629 20.232 -2.208  -0.845 0.640  H74    DVV 153 
# 
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 
DVV O71   C70    SING N N 1   
DVV O71   H71    SING N N 2   
DVV C70   O80    DOUB N N 3   
DVV C70   C69    SING N N 4   
DVV C69   N68    SING N N 5   
DVV C69   C72    SING N N 6   
DVV C69   H69    SING N N 7   
DVV N68   C56    SING N N 8   
DVV N68   H68    SING N N 9   
DVV C56   O57    DOUB N N 10  
DVV C56   C55    SING N N 11  
DVV C55   N54    SING N N 12  
DVV C55   C58    SING N N 13  
DVV C55   H55    SING N N 14  
DVV N54   C45    SING N N 15  
DVV N54   H54    SING N N 16  
DVV C45   O46    DOUB N N 17  
DVV C45   C44    SING N N 18  
DVV C44   N43    SING N N 19  
DVV C44   C47    SING N N 20  
DVV C44   H44    SING N N 21  
DVV N43   C34    SING N N 22  
DVV N43   H43    SING N N 23  
DVV C34   O35    DOUB N N 24  
DVV C34   C33    SING N N 25  
DVV C33   N32    SING N N 26  
DVV C33   C36    SING N N 27  
DVV C33   H33    SING N N 28  
DVV N32   C26    SING N N 29  
DVV N32   H32    SING N N 30  
DVV C26   O27    DOUB N N 31  
DVV C26   C25    SING N N 32  
DVV C25   N24    SING N N 33  
DVV C25   C28    SING N N 34  
DVV C25   H25    SING N N 35  
DVV N24   C12    SING N N 36  
DVV N24   H24    SING N N 37  
DVV C12   O13    DOUB N N 38  
DVV C12   C11    SING N N 39  
DVV C11   N10    SING N N 40  
DVV C11   C14    SING N N 41  
DVV C11   H11    SING N N 42  
DVV N10   C4     SING N N 43  
DVV N10   H10    SING N N 44  
DVV C4    O5     DOUB N N 45  
DVV C4    C3     SING N N 46  
DVV C3    N2     SING N N 47  
DVV C3    C6     SING N N 48  
DVV C3    H3     SING N N 49  
DVV N2    C1     SING N N 50  
DVV N2    HN2    SING N N 51  
DVV C1    H11A   SING N N 52  
DVV C1    H12    SING N N 53  
DVV C1    H13    SING N N 54  
DVV C6    C7     SING N N 55  
DVV C6    H61A   SING N N 56  
DVV C6    H62A   SING N N 57  
DVV C7    C8     SING N N 58  
DVV C7    C9     SING N N 59  
DVV C7    H7     SING N N 60  
DVV C8    H81    SING N N 61  
DVV C8    H82    SING N N 62  
DVV C8    H83    SING N N 63  
DVV C9    H91    SING N N 64  
DVV C9    H92    SING N N 65  
DVV C9    H93    SING N N 66  
DVV C14   O15    SING N N 67  
DVV C14   C16    SING N N 68  
DVV C14   H14    SING N N 69  
DVV O15   H15    SING N N 70  
DVV C16   C18    DOUB Y N 71  
DVV C16   C17    SING Y N 72  
DVV C18   C20    SING Y N 73  
DVV C18   H18    SING N N 74  
DVV C20   C21    DOUB Y N 75  
DVV C20   H20    SING N N 76  
DVV C21   O22    SING N N 77  
DVV C21   C19    SING Y N 78  
DVV O22   C40    SING N N 79  
DVV C40   C38    DOUB Y N 80  
DVV C40   C41    SING Y N 81  
DVV C38   C36    SING Y N 82  
DVV C38   H38    SING N N 83  
DVV C36   C37    DOUB Y N 84  
DVV C37   C39    SING Y N 85  
DVV C37   H37    SING N N 86  
DVV C39   O66    SING N N 87  
DVV C39   C41    DOUB Y N 88  
DVV O66   C65    SING N N 89  
DVV C65   C63    DOUB Y N 90  
DVV C65   C64    SING Y N 91  
DVV C63   C61    SING Y N 92  
DVV C63   H63    SING N N 93  
DVV C61   C60    DOUB Y N 94  
DVV C61   H61    SING N N 95  
DVV C60   C62    SING Y N 96  
DVV C60   C58    SING N N 97  
DVV C62   C64    DOUB Y N 98  
DVV C62   H62    SING N N 99  
DVV C64   CL6    SING N N 100 
DVV C58   O59    SING N N 101 
DVV C58   H58    SING N N 102 
DVV O59   H59    SING N N 103 
DVV C41   O42    SING N N 104 
DVV O42   "C1'"  SING N N 105 
DVV "C1'" "O5'"  SING N N 106 
DVV "C1'" "C2'"  SING N N 107 
DVV "C1'" "H1'"  SING N N 108 
DVV "O5'" "C5'"  SING N N 109 
DVV "C5'" "C6'"  SING N N 110 
DVV "C5'" "C4'"  SING N N 111 
DVV "C5'" "H5'"  SING N N 112 
DVV "C6'" "O6'"  SING N N 113 
DVV "C6'" "H6'1" SING N N 114 
DVV "C6'" "H6'2" SING N N 115 
DVV "O6'" "H6'"  SING N N 116 
DVV "C4'" "O4'"  SING N N 117 
DVV "C4'" "C3'"  SING N N 118 
DVV "C4'" "H4'"  SING N N 119 
DVV "O4'" H1     SING N N 120 
DVV "C3'" "O3'"  SING N N 121 
DVV "C3'" "C2'"  SING N N 122 
DVV "C3'" "H3'"  SING N N 123 
DVV "O3'" H2     SING N N 124 
DVV "C2'" "O2'"  SING N N 125 
DVV "C2'" "H2'"  SING N N 126 
DVV "O2'" H4     SING N N 127 
DVV C19   CL2    SING N N 128 
DVV C19   C17    DOUB Y N 129 
DVV C17   H17    SING N N 130 
DVV C28   C29    SING N N 131 
DVV C28   H281   SING N N 132 
DVV C28   H282   SING N N 133 
DVV C29   O30    DOUB N N 134 
DVV C29   N31    SING N N 135 
DVV N31   H311   SING N N 136 
DVV N31   H312   SING N N 137 
DVV C47   C49    DOUB Y N 138 
DVV C47   C48    SING Y N 139 
DVV C49   C51    SING Y N 140 
DVV C49   H49    SING N N 141 
DVV C51   C52    DOUB Y N 142 
DVV C51   H51    SING N N 143 
DVV C52   O53    SING N N 144 
DVV C52   C50    SING Y N 145 
DVV O53   H53    SING N N 146 
DVV C50   C48    DOUB Y N 147 
DVV C50   C73    SING N N 148 
DVV C48   H48    SING N N 149 
DVV C73   C75    DOUB Y N 150 
DVV C73   C72    SING Y N 151 
DVV C75   O79    SING N N 152 
DVV C75   C76    SING Y N 153 
DVV O79   H79    SING N N 154 
DVV C76   C77    DOUB Y N 155 
DVV C76   H76    SING N N 156 
DVV C77   O78    SING N N 157 
DVV C77   C74    SING Y N 158 
DVV O78   H78    SING N N 159 
DVV C74   C72    DOUB Y N 160 
DVV C74   H74    SING N N 161 
# 
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 
DVV SMILES           ACDLabs              10.04 O=C(O)C3c1cc(O)cc(O)c1c2c(O)ccc(c2)C8C(=O)NC(C(=O)N3)C(O)c9ccc(Oc7c(OC4OC(CO)C(O)C(O)C4O)c6Oc5ccc(cc5Cl)C(O)C(NC(=O)C(NC)CC(C)C)C(=O)NC(C(=O)NC(c(c6)c7)C(=O)N8)CC(=O)N)c(Cl)c9 
DVV InChI            InChI                1.02b 
;InChI=1/C59H62Cl2N8O22/c1-20(2)10-30(63-3)52(80)68-44-46(75)22-5-8-34(28(60)12-22)88-36-14-24-15-37(51(36)91-59-50(79)49(78)48(77)38(19-70)90-59)89-35-9-6-23(13-29(35)61)47(76)45-57(85)67-43(58(86)87)27-16-25(71)17-33(73)40(27)26-11-21(4-7-32(26)72)41(54(82)69-45)66-55(83)42(24)65-53(81)31(18-39(62)74)64-56(44)84/h4-9,11-17,20,30-31,38,41-50,59,63,70-73,75-79H,10,18-19H2,1-3H3,(H2,62,74)(H,64,84)(H,65,81)(H,66,83)(H,67,85)(H,68,80)(H,69,82)(H,86,87)/t30-,31+,38-,41-,42-,43+,44-,45+,46-,47-,48-,49+,50-,59+/m1/s1/f/h64-69,86H,62H2
;
DVV InChIKey         InChI                1.02b QCHYVJAUGVHJHX-RSTRBZIVDS 
DVV SMILES_CANONICAL CACTVS               3.341 
CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]6NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c7ccc(O)c(c7)c8c(O)cc(O)cc8[C@H](NC6=O)C(O)=O)c3O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)c(Cl)c2 
DVV SMILES           CACTVS               3.341 
CN[CH](CC(C)C)C(=O)N[CH]1[CH](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[CH](O)[CH]6NC(=O)[CH](NC(=O)[CH]4NC(=O)[CH](CC(N)=O)NC1=O)c7ccc(O)c(c7)c8c(O)cc(O)cc8[CH](NC6=O)C(O)=O)c3O[CH]9O[CH](CO)[CH](O)[CH](O)[CH]9O)c(Cl)c2 
DVV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 
CC(C)C[C@H](C(=O)N[C@@H]1[C@@H](c2ccc(c(c2)Cl)Oc3cc4cc(c3O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)Oc6ccc(cc6Cl)[C@H]([C@H]7C(=O)N[C@@H](c8cc(cc(c8-c9cc(ccc9O)[C@H](C(=O)N7)NC(=O)[C@@H]4NC(=O)[C@@H](NC1=O)CC(=O)N)O)O)C(=O)O)O)O)NC 
DVV SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CC(C(=O)NC1C(c2ccc(c(c2)Cl)Oc3cc4cc(c3OC5C(C(C(C(O5)CO)O)O)O)Oc6ccc(cc6Cl)C(C7C(=O)NC(c8cc(cc(c8-c9cc(ccc9O)C(C(=O)N7)NC(=O)C4NC(=O)C(NC1=O)CC(=O)N)O)O)C(=O)O)O)O)NC 
# 
_pdbx_chem_comp_identifier.comp_id           DVV 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        
;(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-{[(2R)-4-methyl-2-(methylamino)pentanoyl]amino}-20,23,26,42,44-pentaoxo-48-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2~3,6~.2~14,17~.1~8,12~.1~29,33~.0~10,25~.0~34,39~]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid (non-preferred name)
;
# 
