data_DBL
# 
_chem_comp.id                                    DBL 
_chem_comp.name                                  DEGLUCOBALHIMYCIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C60 H65 Cl2 N9 O20" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-01-08 
_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                        1303.112 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DBL 
_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        1HHY 
_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 
DBL C1     C1     C  0 1 N N N 11.755 29.159 34.168 1.500  -15.840 -10.549 C1     DBL 1   
DBL N2     N2     N  0 1 N N N 12.868 28.136 33.976 1.578  -16.222 -9.139  N2     DBL 2   
DBL C3     C3     C  0 1 N N R 12.967 27.572 32.597 2.484  -15.374 -8.410  C3     DBL 3   
DBL C4     C4     C  0 1 N N N 13.040 28.748 31.607 1.950  -13.949 -8.517  C4     DBL 4   
DBL O5     O5     O  0 1 N N N 14.001 29.484 31.706 0.750  -13.684 -8.543  O5     DBL 5   
DBL C6     C6     C  0 1 N N N 14.105 26.585 32.558 2.607  -15.785 -6.937  C6     DBL 6   
DBL C7     C7     C  0 1 N N N 14.082 25.652 31.312 3.185  -17.196 -6.705  C7     DBL 7   
DBL C8     C8     C  0 1 N N N 14.882 24.408 31.619 4.571  -17.298 -7.347  C8     DBL 8   
DBL C9     C9     C  0 1 N N N 14.624 26.321 30.162 2.278  -18.296 -7.260  C9     DBL 9   
DBL N10    N10    N  0 1 N N N 11.998 28.823 30.660 2.971  -13.008 -8.528  N10    DBL 10  
DBL CL1    CL1    CL 0 0 N N N 7.127  30.389 26.489 3.738  -6.078  -11.219 CL1    DBL 11  
DBL CL2    CL2    CL 0 0 N N N 5.022  23.431 29.263 -2.341 -1.690  -4.680  CL2    DBL 12  
DBL C11    C11    C  0 1 N N R 12.159 29.951 29.604 2.737  -11.583 -8.572  C11    DBL 13  
DBL C12    C12    C  0 1 N N N 12.023 29.401 28.188 3.844  -10.921 -7.746  C12    DBL 14  
DBL O13    O13    O  0 1 N N N 12.151 30.256 27.252 4.965  -11.410 -7.617  O13    DBL 15  
DBL C14    C14    C  0 1 N N R 11.054 31.058 29.821 2.669  -11.077 -10.030 C14    DBL 16  
DBL O15    O15    O  0 1 N N N 11.201 31.479 31.215 3.929  -11.285 -10.670 O15    DBL 17  
DBL C16    C16    C  0 1 Y N N 9.636  30.482 29.633 2.225  -9.630  -10.143 C16    DBL 18  
DBL C17    C17    C  0 1 Y N N 9.051  30.742 28.326 3.089  -8.612  -10.579 C17    DBL 19  
DBL C18    C18    C  0 1 Y N N 9.003  29.716 30.563 0.917  -9.283  -9.760  C18    DBL 20  
DBL C19    C19    C  0 1 Y N N 7.859  30.156 28.076 2.678  -7.278  -10.576 C19    DBL 21  
DBL C20    C20    C  0 1 Y N N 7.789  29.107 30.271 0.507  -7.950  -9.738  C20    DBL 22  
DBL C21    C21    C  0 1 Y N N 7.250  29.328 28.968 1.406  -6.951  -10.108 C21    DBL 23  
DBL O22    O22    O  0 1 N N N 6.112  28.647 28.684 1.054  -5.625  -9.999  O22    DBL 24  
DBL N24    N24    N  0 1 N N N 11.827 28.201 27.958 3.441  -9.709  -7.204  N24    DBL 25  
DBL C25    C25    C  0 1 N N S 11.986 27.574 26.633 4.298  -8.848  -6.386  C25    DBL 26  
DBL C26    C26    C  0 1 N N N 10.688 26.997 26.022 3.317  -7.896  -5.686  C26    DBL 27  
DBL O27    O27    O  0 1 N N N 10.372 27.386 24.884 2.272  -8.323  -5.187  O27    DBL 28  
DBL C28    C28    C  0 1 N N N 13.014 26.471 26.694 5.378  -8.201  -7.247  C28    DBL 29  
DBL C29    C29    C  0 1 N N N 14.433 26.997 26.666 6.280  -7.290  -6.446  C29    DBL 30  
DBL O30    O30    O  0 1 N N N 14.659 28.186 26.828 6.151  -7.075  -5.244  O30    DBL 31  
DBL N31    N31    N  0 1 N N N 15.383 26.072 26.612 7.269  -6.726  -7.223  N31    DBL 32  
DBL N32    N32    N  0 1 N N N 10.046 26.068 26.706 3.679  -6.558  -5.669  N32    DBL 33  
DBL C33    C33    C  0 1 N N R 8.887  25.398 26.119 2.756  -5.499  -5.267  C33    DBL 34  
DBL C34    C34    C  0 1 N N N 8.969  23.887 26.432 3.631  -4.348  -4.776  C34    DBL 35  
DBL O35    O35    O  0 1 N N N 9.014  23.460 27.569 4.568  -3.902  -5.437  O35    DBL 36  
DBL C36    C36    C  0 1 Y N N 7.553  25.890 26.693 1.856  -5.012  -6.403  C36    DBL 37  
DBL C37    C37    C  0 1 Y N N 6.406  25.164 26.388 0.956  -3.958  -6.173  C37    DBL 38  
DBL C38    C38    C  0 1 Y N N 7.484  27.020 27.449 1.899  -5.566  -7.692  C38    DBL 39  
DBL C39    C39    C  0 1 Y N N 5.193  25.583 26.949 0.175  -3.434  -7.216  C39    DBL 40  
DBL C40    C40    C  0 1 Y N N 6.244  27.470 27.947 1.059  -5.100  -8.717  C40    DBL 41  
DBL C41    C41    C  0 1 Y N N 5.092  26.713 27.729 0.208  -4.020  -8.482  C41    DBL 42  
DBL O42    O42    O  0 1 N N N 3.888  27.104 28.282 -0.575 -3.534  -9.487  O42    DBL 43  
DBL N43    N43    N  0 1 N N N 8.956  23.083 25.349 3.184  -3.820  -3.571  N43    DBL 44  
DBL C44    C44    C  0 1 N N R 8.669  21.676 25.514 3.541  -2.475  -3.140  C44    DBL 45  
DBL C45    C45    C  0 1 N N N 7.741  21.247 24.344 2.441  -1.985  -2.194  C45    DBL 46  
DBL O46    O46    O  0 1 N N N 7.882  21.839 23.247 1.826  -2.771  -1.467  O46    DBL 47  
DBL C47    C47    C  0 1 Y N N 9.861  20.723 25.456 4.895  -2.369  -2.474  C47    DBL 48  
DBL C48    C48    C  0 1 Y N N 9.984  19.732 26.414 5.800  -1.400  -2.932  C48    DBL 49  
DBL C49    C49    C  0 1 Y N N 10.712 20.695 24.315 5.223  -3.103  -1.330  C49    DBL 50  
DBL C50    C50    C  0 1 Y N N 10.889 18.649 26.273 6.951  -1.060  -2.206  C50    DBL 51  
DBL C51    C51    C  0 1 Y N N 11.621 19.670 24.200 6.406  -2.834  -0.639  C51    DBL 52  
DBL C52    C52    C  0 1 Y N N 11.687 18.632 25.127 7.255  -1.807  -1.061  C52    DBL 53  
DBL O53    O53    O  0 1 N N N 12.559 17.593 24.959 8.369  -1.538  -0.320  O53    DBL 54  
DBL N54    N54    N  0 1 N N N 6.894  20.263 24.488 2.183  -0.630  -2.141  N54    DBL 55  
DBL C55    C55    C  0 1 N N S 6.696  19.433 25.678 2.803  0.468   -2.892  C55    DBL 56  
DBL C56    C56    C  0 1 N N N 7.351  18.078 25.440 3.743  1.162   -1.911  C56    DBL 57  
DBL O57    O57    O  0 1 N N N 7.467  17.608 24.300 3.465  1.330   -0.725  O57    DBL 58  
DBL C58    C58    C  0 1 N N R 5.211  19.350 26.062 1.751  1.386   -3.539  C58    DBL 59  
DBL O59    O59    O  0 1 N N N 4.543  18.694 24.964 0.921  1.966   -2.536  O59    DBL 60  
DBL C60    C60    C  0 1 Y N N 4.703  20.757 26.289 0.961  0.577   -4.561  C60    DBL 61  
DBL C61    C61    C  0 1 Y N N 4.158  21.532 25.263 1.533  0.327   -5.819  C61    DBL 62  
DBL C62    C62    C  0 1 Y N N 4.967  21.376 27.536 -0.238 -0.072  -4.222  C62    DBL 63  
DBL C63    C63    C  0 1 Y N N 3.913  22.874 25.462 0.972  -0.615  -6.681  C63    DBL 64  
DBL C64    C64    C  0 1 Y N N 4.704  22.720 27.733 -0.807 -1.011  -5.084  C64    DBL 65  
DBL C65    C65    C  0 1 Y N N 4.222  23.461 26.671 -0.166 -1.319  -6.283  C65    DBL 66  
DBL O66    O66    O  0 1 N N N 4.026  24.838 26.824 -0.670 -2.350  -7.047  O66    DBL 67  
DBL N68    N68    N  0 1 N N N 7.886  17.503 26.521 4.949  1.520   -2.505  N68    DBL 68  
DBL C69    C69    C  0 1 N N S 8.842  16.447 26.380 6.146  1.823   -1.734  C69    DBL 69  
DBL C70    C70    C  0 1 N N N 8.231  15.049 26.339 6.020  3.277   -1.400  C70    DBL 70  
DBL O71    O71    O  0 1 N N N 7.050  14.908 26.763 5.519  4.123   -2.125  O71    DBL 71  
DBL C72    C72    C  0 1 Y N N 9.953  16.573 27.413 7.427  1.430   -2.465  C72    DBL 72  
DBL C73    C73    C  0 1 Y N N 10.935 17.588 27.293 7.796  0.064   -2.645  C73    DBL 73  
DBL C74    C74    C  0 1 Y N N 9.995  15.651 28.498 8.289  2.423   -2.974  C74    DBL 74  
DBL C75    C75    C  0 1 Y N N 11.973 17.599 28.274 9.009  -0.241  -3.297  C75    DBL 75  
DBL C76    C76    C  0 1 Y N N 12.000 16.679 29.304 9.844  0.764   -3.778  C76    DBL 76  
DBL C77    C77    C  0 1 Y N N 11.013 15.733 29.435 9.481  2.094   -3.621  C77    DBL 77  
DBL O78    O78    O  0 1 N N N 11.057 14.810 30.456 10.291 3.081   -4.095  O78    DBL 78  
DBL O79    O79    O  0 1 N N N 12.930 18.569 28.099 9.395  -1.538  -3.496  O79    DBL 79  
DBL O80    O80    O  0 1 N N N 8.974  14.124 25.893 6.541  3.534   -0.175  O80    DBL 80  
DBL "C1'"  "C1'"  C  0 1 N N R 3.218  18.307 25.258 0.463  3.256   -2.922  "C1'"  DBL 81  
DBL "C2'"  "C2'"  C  0 1 N N N 2.551  17.873 23.958 -0.929 3.531   -2.348  "C2'"  DBL 82  
DBL "C3'"  "C3'"  C  0 1 N N S 2.969  16.477 23.522 -0.917 3.839   -0.833  "C3'"  DBL 83  
DBL "C4'"  "C4'"  C  0 1 N N N 2.911  15.468 24.673 0.168  4.919   -0.536  "C4'"  DBL 84  
DBL "C5'"  "C5'"  C  0 1 N N S 3.754  16.014 25.861 1.520  4.507   -1.168  "C5'"  DBL 85  
DBL "O6'"  "O6'"  O  0 1 N N N 3.154  17.284 26.247 1.380  4.291   -2.576  "O6'"  DBL 86  
DBL "C7'"  "C7'"  C  0 1 N N N 4.301  16.520 22.889 -0.705 2.557   -0.002  "C7'"  DBL 87  
DBL "N8'"  "N8'"  N  0 1 N N N 1.933  16.103 22.519 -2.265 4.311   -0.469  "N8'"  DBL 88  
DBL "O9'"  "O9'"  O  0 1 N N N 1.524  15.359 25.005 -0.186 6.177   -1.119  "O9'"  DBL 89  
DBL "O1'"  'O1"'  O  0 1 N N N 3.408  14.181 24.271 0.388  5.082   0.864   "O1'"  DBL 90  
DBL C2B    'C2"'  C  0 1 N N N 3.566  15.116 27.112 2.608  5.569   -0.994  C2B    DBL 91  
DBL HC1    1HC    H  0 1 N N N 11.681 29.580 35.198 0.638  -16.318 -11.021 HC1    DBL 92  
DBL HC2    2HC    H  0 1 N N N 10.775 28.728 33.855 2.407  -16.150 -11.075 HC2    DBL 93  
DBL HC3    3HC    H  0 1 N N N 11.852 29.980 33.420 1.395  -14.755 -10.641 HC3    DBL 94  
DBL HN2    2HN    H  0 1 N N N 13.496 27.858 34.730 0.637  -16.163 -8.735  HN2    DBL 95  
DBL HA     HA     H  0 1 N N N 12.025 27.012 32.391 3.451  -15.426 -8.920  HA     DBL 96  
DBL HC61   1HC6   H  0 0 N N N 14.138 25.986 33.498 1.613  -15.731 -6.470  HC61   DBL 97  
DBL HC62   2HC6   H  0 0 N N N 15.085 27.111 32.637 3.227  -15.052 -6.405  HC62   DBL 98  
DBL HC7    7HC    H  0 1 N N N 13.027 25.360 31.097 3.307  -17.362 -5.628  HC7    DBL 99  
DBL HA1    1HA    H  0 1 N N N 14.866 23.740 30.727 5.016  -18.281 -7.160  HA1    DBL 100 
DBL HB2    2HB    H  0 1 N N N 14.530 23.893 32.543 5.248  -16.543 -6.933  HB2    DBL 101 
DBL HD3    3HD    H  0 1 N N N 15.919 24.641 31.957 4.520  -17.150 -8.431  HD3    DBL 102 
DBL HB1    1HB    H  0 1 N N N 14.608 25.653 29.270 2.070  -18.139 -8.324  HB1    DBL 103 
DBL HD2    2HD    H  0 1 N N N 15.647 26.719 30.360 2.748  -19.279 -7.150  HD2    DBL 104 
DBL HE3    3HE    H  0 1 N N N 14.103 27.287 29.963 1.324  -18.333 -6.727  HE3    DBL 105 
DBL HN01   1HN0   H  0 0 N N N 11.201 28.187 30.668 3.937  -13.324 -8.493  HN01   DBL 106 
DBL HC11   1HC1   H  0 0 N N N 13.166 30.415 29.719 1.779  -11.432 -8.063  HC11   DBL 107 
DBL HC41   1HC4   H  0 0 N N N 11.222 31.919 29.132 1.949  -11.687 -10.591 HC41   DBL 108 
DBL HO51   1HO5   H  0 0 N N N 10.536 32.145 31.346 3.945  -12.214 -10.947 HO51   DBL 109 
DBL HC71   1HC7   H  0 0 N N N 9.553  31.382 27.581 4.104  -8.833  -10.895 HC71   DBL 110 
DBL HC81   1HC8   H  0 0 N N N 9.458  29.577 31.558 0.219  -10.052 -9.438  HC81   DBL 111 
DBL HC02   2HC0   H  0 0 N N N 7.265  28.481 31.013 -0.494 -7.699  -9.400  HC02   DBL 112 
DBL HN42   2HN4   H  0 0 N N N 11.537 27.607 28.735 2.490  -9.397  -7.377  HN42   DBL 113 
DBL HC52   2HC5   H  0 0 N N N 12.370 28.354 25.935 4.774  -9.469  -5.620  HC52   DBL 114 
DBL H281   1H28   H  0 0 N N N 12.848 25.723 25.884 4.904  -7.619  -8.042  H281   DBL 115 
DBL H282   2H28   H  0 0 N N N 12.847 25.816 27.581 5.987  -8.983  -7.709  H282   DBL 116 
DBL H311   1H31   H  0 0 N N N 16.417 26.455 26.592 7.316  -6.949  -8.212  H311   DBL 117 
DBL H312   2H31   H  0 0 N N N 15.179 24.998 26.466 7.950  -6.092  -6.820  H312   DBL 118 
DBL HN23   3HN2   H  0 0 N N N 10.359 25.818 27.644 4.577  -6.278  -6.052  HN23   DBL 119 
DBL HC33   3HC3   H  0 0 N N N 8.893  25.548 25.014 2.120  -5.889  -4.464  HC33   DBL 120 
DBL HC73   3HC7   H  0 0 N N N 6.451  24.284 25.724 0.886  -3.532  -5.176  HC73   DBL 121 
DBL HC83   3HC8   H  0 0 N N N 8.403  27.587 27.673 2.601  -6.365  -7.902  HC83   DBL 122 
DBL HO24   4HO2   H  0 0 N N N 3.104  26.589 28.134 -1.468 -3.909  -9.426  HO24   DBL 123 
DBL HN34   4HN3   H  0 0 N N N 9.147  23.464 24.422 2.468  -4.316  -3.048  HN34   DBL 124 
DBL HC44   4HC4   H  0 0 N N N 8.130  21.526 26.479 3.523  -1.886  -4.060  HC44   DBL 125 
DBL HC84   4HC8   H  0 0 N N N 9.356  19.786 27.319 5.568  -0.847  -3.841  HC84   DBL 126 
DBL HC94   4HC9   H  0 0 N N N 10.644 21.478 23.541 4.548  -3.864  -0.948  HC94   DBL 127 
DBL HC15   5HC1   H  0 0 N N N 12.320 19.669 23.347 6.654  -3.400  0.254   HC15   DBL 128 
DBL HO35   5HO3   H  0 0 N N N 13.102 17.581 24.179 8.445  -0.583  -0.169  HO35   DBL 129 
DBL HN45   5HN4   H  0 0 N N N 6.306  20.049 23.683 1.477  -0.350  -1.465  HN45   DBL 130 
DBL HC55   5HC5   H  0 0 N N N 7.234  19.923 26.523 3.413  0.052   -3.694  HC55   DBL 131 
DBL HC85   5HC8   H  0 0 N N N 5.092  18.748 26.993 2.244  2.223   -4.046  HC85   DBL 132 
DBL HC16   6HC1   H  0 0 N N N 3.923  21.069 24.290 2.462  0.816   -6.106  HC16   DBL 133 
DBL HC26   6HC2   H  0 0 N N N 5.388  20.778 28.361 -0.703 0.089   -3.254  HC26   DBL 134 
DBL HC36   6HC3   H  0 0 N N N 3.469  23.479 24.653 1.457  -0.829  -7.629  HC36   DBL 135 
DBL HN86   6HN8   H  0 0 N N N 7.612  17.818 27.451 5.033  1.480   -3.517  HN86   DBL 136 
DBL HC96   6HC9   H  0 0 N N N 9.326  16.601 25.387 6.103  1.293   -0.775  HC96   DBL 137 
DBL HC47   7HC4   H  0 0 N N N 9.219  14.873 28.592 8.050  3.479   -2.876  HC47   DBL 138 
DBL HC67   7HC6   H  0 0 N N N 12.827 16.705 30.033 10.771 0.507   -4.279  HC67   DBL 139 
DBL HO87   7HO8   H  0 0 N N N 11.755 14.866 31.098 9.840  3.938   -4.045  HO87   DBL 140 
DBL HO97   7HO9   H  0 0 N N N 13.620 18.576 28.751 9.685  -1.928  -2.659  HO97   DBL 141 
DBL HO08   8HO0   H  0 0 N N N 8.593  13.253 25.867 6.470  4.483   0.062   HO08   DBL 142 
DBL "HC'1" "1HC'" H  0 0 N N N 2.674  19.199 25.646 0.396  3.244   -4.015  "HC'1" DBL 143 
DBL "H2'1" "1H2'" H  0 0 N N N 2.733  18.617 23.147 -1.339 4.400   -2.880  "H2'1" DBL 144 
DBL "H2'2" "2H2'" H  0 0 N N N 1.441  17.954 24.031 -1.591 2.680   -2.554  "H2'2" DBL 145 
DBL "HC'5" "5HC'" H  0 0 N N N 4.829  16.128 25.589 1.896  3.590   -0.699  "HC'5" DBL 146 
DBL "H7'1" "1H7'" H  0 0 N N N 4.607  15.497 22.569 -1.518 1.847   -0.176  "H7'1" DBL 147 
DBL "H7'2" "2H7'" H  0 0 N N N 5.062  16.996 23.551 0.239  2.074   -0.273  "H7'2" DBL 148 
DBL "H7'3" "3H7'" H  0 0 N N N 4.339  17.249 22.046 -0.676 2.792   1.067   "H7'3" DBL 149 
DBL "H8'1" "1H8'" H  0 0 N N N 2.213  15.167 22.227 -2.325 5.039   0.198   "H8'1" DBL 150 
DBL "H8'2" "2H8'" H  0 0 N N N 1.824  16.770 21.755 -3.031 3.750   -0.748  "H8'2" DBL 151 
DBL "H9'O" "OH9'" H  0 0 N N N 1.488  14.733 25.718 0.450  6.819   -0.776  "H9'O" DBL 152 
DBL "HO'1" '1HO"' H  0 0 N N N 3.372  13.555 24.985 1.348  5.101   0.992   "HO'1" DBL 153 
DBL H2A1   '1H2"' H  0 0 N N N 4.025  14.144 26.816 2.422  6.168   -0.097  H2A1   DBL 154 
DBL H2A2   '2H2"' H  0 0 N N N 2.511  15.037 27.465 3.592  5.099   -0.896  H2A2   DBL 155 
DBL "H2'3" '3H2"' H  0 0 N N N 3.976  15.550 28.054 2.632  6.240   -1.858  "H2'3" DBL 156 
# 
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 
DBL C1    N2     SING N N 1   
DBL C1    HC1    SING N N 2   
DBL C1    HC2    SING N N 3   
DBL C1    HC3    SING N N 4   
DBL N2    C3     SING N N 5   
DBL N2    HN2    SING N N 6   
DBL C3    C4     SING N N 7   
DBL C3    C6     SING N N 8   
DBL C3    HA     SING N N 9   
DBL C4    O5     DOUB N N 10  
DBL C4    N10    SING N N 11  
DBL C6    C7     SING N N 12  
DBL C6    HC61   SING N N 13  
DBL C6    HC62   SING N N 14  
DBL C7    C8     SING N N 15  
DBL C7    C9     SING N N 16  
DBL C7    HC7    SING N N 17  
DBL C8    HA1    SING N N 18  
DBL C8    HB2    SING N N 19  
DBL C8    HD3    SING N N 20  
DBL C9    HB1    SING N N 21  
DBL C9    HD2    SING N N 22  
DBL C9    HE3    SING N N 23  
DBL N10   C11    SING N N 24  
DBL N10   HN01   SING N N 25  
DBL CL1   C19    SING N N 26  
DBL CL2   C64    SING N N 27  
DBL C11   C12    SING N N 28  
DBL C11   C14    SING N N 29  
DBL C11   HC11   SING N N 30  
DBL C12   O13    DOUB N N 31  
DBL C12   N24    SING N N 32  
DBL C14   O15    SING N N 33  
DBL C14   C16    SING N N 34  
DBL C14   HC41   SING N N 35  
DBL O15   HO51   SING N N 36  
DBL C16   C17    DOUB Y N 37  
DBL C16   C18    SING Y N 38  
DBL C17   C19    SING Y N 39  
DBL C17   HC71   SING N N 40  
DBL C18   C20    DOUB Y N 41  
DBL C18   HC81   SING N N 42  
DBL C19   C21    DOUB Y N 43  
DBL C20   C21    SING Y N 44  
DBL C20   HC02   SING N N 45  
DBL C21   O22    SING N N 46  
DBL O22   C40    SING N N 47  
DBL N24   C25    SING N N 48  
DBL N24   HN42   SING N N 49  
DBL C25   C26    SING N N 50  
DBL C25   C28    SING N N 51  
DBL C25   HC52   SING N N 52  
DBL C26   O27    DOUB N N 53  
DBL C26   N32    SING N N 54  
DBL C28   C29    SING N N 55  
DBL C28   H281   SING N N 56  
DBL C28   H282   SING N N 57  
DBL C29   O30    DOUB N N 58  
DBL C29   N31    SING N N 59  
DBL N31   H311   SING N N 60  
DBL N31   H312   SING N N 61  
DBL N32   C33    SING N N 62  
DBL N32   HN23   SING N N 63  
DBL C33   C34    SING N N 64  
DBL C33   C36    SING N N 65  
DBL C33   HC33   SING N N 66  
DBL C34   O35    DOUB N N 67  
DBL C34   N43    SING N N 68  
DBL C36   C37    DOUB Y N 69  
DBL C36   C38    SING Y N 70  
DBL C37   C39    SING Y N 71  
DBL C37   HC73   SING N N 72  
DBL C38   C40    DOUB Y N 73  
DBL C38   HC83   SING N N 74  
DBL C39   C41    DOUB Y N 75  
DBL C39   O66    SING N N 76  
DBL C40   C41    SING Y N 77  
DBL C41   O42    SING N N 78  
DBL O42   HO24   SING N N 79  
DBL N43   C44    SING N N 80  
DBL N43   HN34   SING N N 81  
DBL C44   C45    SING N N 82  
DBL C44   C47    SING N N 83  
DBL C44   HC44   SING N N 84  
DBL C45   O46    DOUB N N 85  
DBL C45   N54    SING N N 86  
DBL C47   C48    DOUB Y N 87  
DBL C47   C49    SING Y N 88  
DBL C48   C50    SING Y N 89  
DBL C48   HC84   SING N N 90  
DBL C49   C51    DOUB Y N 91  
DBL C49   HC94   SING N N 92  
DBL C50   C52    DOUB Y N 93  
DBL C50   C73    SING N N 94  
DBL C51   C52    SING Y N 95  
DBL C51   HC15   SING N N 96  
DBL C52   O53    SING N N 97  
DBL O53   HO35   SING N N 98  
DBL N54   C55    SING N N 99  
DBL N54   HN45   SING N N 100 
DBL C55   C56    SING N N 101 
DBL C55   C58    SING N N 102 
DBL C55   HC55   SING N N 103 
DBL C56   O57    DOUB N N 104 
DBL C56   N68    SING N N 105 
DBL C58   O59    SING N N 106 
DBL C58   C60    SING N N 107 
DBL C58   HC85   SING N N 108 
DBL O59   "C1'"  SING N N 109 
DBL C60   C61    DOUB Y N 110 
DBL C60   C62    SING Y N 111 
DBL C61   C63    SING Y N 112 
DBL C61   HC16   SING N N 113 
DBL C62   C64    DOUB Y N 114 
DBL C62   HC26   SING N N 115 
DBL C63   C65    DOUB Y N 116 
DBL C63   HC36   SING N N 117 
DBL C64   C65    SING Y N 118 
DBL C65   O66    SING N N 119 
DBL N68   C69    SING N N 120 
DBL N68   HN86   SING N N 121 
DBL C69   C70    SING N N 122 
DBL C69   C72    SING N N 123 
DBL C69   HC96   SING N N 124 
DBL C70   O71    DOUB N N 125 
DBL C70   O80    SING N N 126 
DBL C72   C73    DOUB Y N 127 
DBL C72   C74    SING Y N 128 
DBL C73   C75    SING Y N 129 
DBL C74   C77    DOUB Y N 130 
DBL C74   HC47   SING N N 131 
DBL C75   C76    DOUB Y N 132 
DBL C75   O79    SING N N 133 
DBL C76   C77    SING Y N 134 
DBL C76   HC67   SING N N 135 
DBL C77   O78    SING N N 136 
DBL O78   HO87   SING N N 137 
DBL O79   HO97   SING N N 138 
DBL O80   HO08   SING N N 139 
DBL "C1'" "C2'"  SING N N 140 
DBL "C1'" "O6'"  SING N N 141 
DBL "C1'" "HC'1" SING N N 142 
DBL "C2'" "C3'"  SING N N 143 
DBL "C2'" "H2'1" SING N N 144 
DBL "C2'" "H2'2" SING N N 145 
DBL "C3'" "C4'"  SING N N 146 
DBL "C3'" "C7'"  SING N N 147 
DBL "C3'" "N8'"  SING N N 148 
DBL "C4'" "C5'"  SING N N 149 
DBL "C4'" "O9'"  SING N N 150 
DBL "C4'" "O1'"  SING N N 151 
DBL "C5'" "O6'"  SING N N 152 
DBL "C5'" C2B    SING N N 153 
DBL "C5'" "HC'5" SING N N 154 
DBL "C7'" "H7'1" SING N N 155 
DBL "C7'" "H7'2" SING N N 156 
DBL "C7'" "H7'3" SING N N 157 
DBL "N8'" "H8'1" SING N N 158 
DBL "N8'" "H8'2" SING N N 159 
DBL "O9'" "H9'O" SING N N 160 
DBL "O1'" "HO'1" SING N N 161 
DBL C2B   H2A1   SING N N 162 
DBL C2B   H2A2   SING N N 163 
DBL C2B   "H2'3" SING N N 164 
# 
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 
DBL SMILES           ACDLabs              10.04 O=C(O)C6c9cc(O)cc(O)c9c1c(O)ccc(c1)C7NC(=O)C3c8cc(Oc2ccc(cc2Cl)C(O)C(NC(=O)C(NC)CC(C)C)C(=O)NC(C(=O)N3)CC(=O)N)c(O)c(Oc4ccc(cc4Cl)C(OC5OC(C)C(O)(O)C(N)(C)C5)C(C(=O)N6)NC7=O)c8 
DBL InChI            InChI                1.02b 
;InChI=1/C60H65Cl2N9O20/c1-22(2)12-33(65-5)52(78)70-47-49(76)25-7-10-37(31(61)14-25)89-39-16-27-17-40(50(39)77)90-38-11-8-26(15-32(38)62)51(91-42-21-59(4,64)60(86,87)23(3)88-42)48-57(83)69-46(58(84)85)30-18-28(72)19-36(74)43(30)29-13-24(6-9-35(29)73)44(54(80)71-48)68-55(81)45(27)67-53(79)34(20-41(63)75)66-56(47)82/h6-11,13-19,22-23,33-34,42,44-49,51,65,72-74,76-77,86-87H,12,20-21,64H2,1-5H3,(H2,63,75)(H,66,82)(H,67,79)(H,68,81)(H,69,83)(H,70,78)(H,71,80)(H,84,85)/t23-,33+,34-,42-,44+,45+,46-,47+,48-,49+,51+,59-/m0/s1/f/h66-71,84H,63H2
;
DBL InChIKey         InChI                1.02b ABWSMPORYONAHZ-LLOYBSAADZ 
DBL 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]6C[C@](C)(N)C(O)(O)[C@H](C)O6)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c8ccc(O)c(c8)c9c(O)cc(O)cc9[C@H](NC7=O)C(O)=O)c3O)c(Cl)c2 
DBL SMILES           CACTVS               3.341 
CN[CH](CC(C)C)C(=O)N[CH]1[CH](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[CH](O[CH]6C[C](C)(N)C(O)(O)[CH](C)O6)[CH]7NC(=O)[CH](NC(=O)[CH]4NC(=O)[CH](CC(N)=O)NC1=O)c8ccc(O)c(c8)c9c(O)cc(O)cc9[CH](NC7=O)C(O)=O)c3O)c(Cl)c2 
DBL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 
C[C@H]1C([C@@](C[C@@H](O1)O[C@@H]2c3ccc(c(c3)Cl)Oc4cc5cc(c4O)Oc6ccc(cc6Cl)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7c8ccc(c(c8)-c9c(cc(cc9O)O)[C@H](NC(=O)[C@H]2NC7=O)C(=O)O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)(C)N)(O)O 
DBL SMILES           "OpenEye OEToolkits" 1.5.0 CC1C(C(CC(O1)OC2c3ccc(c(c3)Cl)Oc4cc5cc(c4O)Oc6ccc(cc6Cl)C(C(C(=O)NC(C(=O)NC5C(=O)NC7c8ccc(c(c8)-c9c(cc(cc9O)O)C(NC(=O)C2NC7=O)C(=O)O)O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)(C)N)(O)O 
# 
_pdbx_chem_comp_identifier.comp_id           DBL 
_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)-2-{[(2R,4S,6S)-4-amino-5,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37,48-pentahydroxy-19-{[(2R)-4-methyl-2-(methylamino)pentanoyl]amino}-20,23,26,42,44-pentaoxo-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)
;
# 
