data_DPI
# 
_chem_comp.id                                    DPI 
_chem_comp.name                                  DECAPLANIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C72 H86 Cl N9 O28" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-01-16 
_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                        1560.950 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DPI 
_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        1HH3 
_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 
DPI C1     C1     C  0 1 N N N 1.270  -3.562 4.012  -12.992 -1.293 -10.812 C1     DPI 1   
DPI N2     N2     N  0 1 N N N 1.218  -3.284 2.577  -12.780 -0.695 -9.499  N2     DPI 2   
DPI C3     C3     C  0 1 N N R 2.428  -2.578 2.080  -12.555 -1.696 -8.450  C3     DPI 3   
DPI C4     C4     C  0 1 N N N 3.576  -3.595 2.259  -11.087 -1.596 -8.026  C4     DPI 4   
DPI O5     O5     O  0 1 N N N 3.402  -4.783 2.068  -10.415 -0.576 -8.171  O5     DPI 5   
DPI C6     C6     C  0 1 N N N 2.287  -2.252 0.624  -13.469 -1.590 -7.208  C6     DPI 6   
DPI C7     C7     C  0 1 N N N 1.213  -1.259 0.199  -14.492 -2.726 -6.974  C7     DPI 7   
DPI C8     C8     C  0 1 N N N 1.311  0.031  1.037  -14.219 -3.864 -7.964  C8     DPI 8   
DPI C9     C9     C  0 1 N N N 1.391  -0.938 -1.255 -15.947 -2.280 -7.108  C9     DPI 9   
DPI CL1    CL1    CL 0 0 N N N 9.528  -0.697 6.193  -4.684  -5.784 -4.194  CL1    DPI 10  
DPI N10    N10    N  0 1 N N N 4.750  -3.036 2.560  -10.629 -2.770 -7.442  N10    DPI 11  
DPI C11    C11    C  0 1 N N R 5.889  -3.852 2.930  -9.298  -2.910 -6.856  C11    DPI 12  
DPI C12    C12    C  0 1 N N N 7.210  -3.369 2.338  -9.457  -2.578 -5.363  C12    DPI 13  
DPI O13    O13    O  0 1 N N N 8.263  -3.890 2.741  -10.554 -2.539 -4.807  O13    DPI 14  
DPI C14    C14    C  0 1 N N R 6.007  -4.085 4.476  -8.731  -4.313 -7.177  C14    DPI 15  
DPI O15    O15    O  0 1 N N N 4.755  -4.641 4.855  -9.454  -5.332 -6.488  O15    DPI 16  
DPI C16    C16    C  0 1 Y N N 6.265  -2.777 5.191  -7.234  -4.410 -6.956  C16    DPI 17  
DPI C17    C17    C  0 1 Y N N 7.570  -2.424 5.469  -6.679  -5.087 -5.860  C17    DPI 18  
DPI C18    C18    C  0 1 Y N N 5.239  -1.875 5.468  -6.376  -3.728 -7.837  C18    DPI 19  
DPI C19    C19    C  0 1 Y N N 7.879  -1.173 6.000  -5.314  -4.986 -5.587  C19    DPI 20  
DPI C20    C20    C  0 1 Y N N 5.549  -0.629 5.982  -5.012  -3.633 -7.575  C20    DPI 21  
DPI C21    C21    C  0 1 Y N N 6.863  -0.251 6.182  -4.499  -4.204 -6.409  C21    DPI 22  
DPI O22    O22    O  0 1 N N N 7.120  1.063  6.551  -3.197  -3.922 -6.070  O22    DPI 23  
DPI N24    N24    N  0 1 N N N 7.170  -2.379 1.442  -8.248  -2.335 -4.723  N24    DPI 24  
DPI C25    C25    C  0 1 N N S 8.347  -1.919 0.724  -8.143  -1.911 -3.329  C25    DPI 25  
DPI C26    C26    C  0 1 N N N 8.935  -0.601 1.248  -6.670  -1.611 -3.036  C26    DPI 26  
DPI O27    O27    O  0 1 N N N 10.158 -0.481 1.248  -5.969  -2.339 -2.338  O27    DPI 27  
DPI N32    N32    N  0 1 N N N 8.103  0.364  1.612  -6.229  -0.445 -3.655  N32    DPI 28  
DPI C33    C33    C  0 1 N N R 8.584  1.724  1.854  -4.863  0.096  -3.587  C33    DPI 29  
DPI C34    C34    C  0 1 N N N 7.922  2.679  0.848  -4.698  0.702  -2.193  C34    DPI 30  
DPI O35    O35    O  0 1 N N N 6.715  2.703  0.655  -4.977  0.092  -1.162  O35    DPI 31  
DPI C36    C36    C  0 1 Y N N 8.256  2.258  3.245  -3.754  -0.892 -3.949  C36    DPI 32  
DPI C37    C37    C  0 1 Y N N 8.474  3.584  3.563  -2.453  -0.767 -3.430  C37    DPI 33  
DPI C38    C38    C  0 1 Y N N 7.779  1.438  4.223  -3.988  -1.916 -4.877  C38    DPI 34  
DPI C39    C39    C  0 1 Y N N 8.186  4.072  4.821  -1.436  -1.680 -3.758  C39    DPI 35  
DPI C40    C40    C  0 1 Y N N 7.556  1.891  5.515  -2.998  -2.857 -5.203  C40    DPI 36  
DPI C41    C41    C  0 1 Y N N 7.732  3.221  5.821  -1.726  -2.736 -4.630  C41    DPI 37  
DPI O42    O42    O  0 1 N N N 7.497  3.688  7.115  -0.732  -3.615 -4.985  O42    DPI 38  
DPI N43    N43    N  0 1 N N N 8.776  3.547  0.271  -4.111  1.964  -2.223  N43    DPI 39  
DPI C44    C44    C  0 1 N N R 8.310  4.723  -0.376 -3.473  2.531  -1.043  C44    DPI 40  
DPI C45    C45    C  0 1 N N N 9.368  5.817  -0.153 -2.349  3.458  -1.509  C45    DPI 41  
DPI O46    O46    O  0 1 N N N 10.519 5.449  0.112  -2.432  4.080  -2.572  O46    DPI 42  
DPI C47    C47    C  0 1 Y N N 8.056  4.605  -1.879 -4.419  3.265  -0.118  C47    DPI 43  
DPI C48    C48    C  0 1 Y N N 6.896  5.092  -2.446 -4.457  2.902  1.237   C48    DPI 44  
DPI C49    C49    C  0 1 Y N N 9.019  4.102  -2.734 -5.151  4.381  -0.534  C49    DPI 45  
DPI C50    C50    C  0 1 Y N N 6.687  5.153  -3.810 -5.096  3.698  2.201   C50    DPI 46  
DPI C51    C51    C  0 1 Y N N 8.819  4.097  -4.093 -5.855  5.148  0.397   C51    DPI 47  
DPI C52    C52    C  0 1 Y N N 7.677  4.635  -4.646 -5.806  4.819  1.755   C52    DPI 48  
DPI O53    O53    O  0 1 N N N 7.503  4.713  -5.996 -6.451  5.610  2.669   O53    DPI 49  
DPI N54    N54    N  0 1 N N N 9.053  7.107  -0.291 -1.255  3.617  -0.682  N54    DPI 50  
DPI C55    C55    C  0 1 N N S 7.736  7.684  -0.455 -0.970  2.999  0.621   C55    DPI 51  
DPI C56    C56    C  0 1 N N N 7.577  8.185  -1.875 -1.258  4.078  1.660   C56    DPI 52  
DPI O57    O57    O  0 1 N N N 8.555  8.559  -2.534 -1.013  5.268  1.474   O57    DPI 53  
DPI C58    C58    C  0 1 N N R 7.464  8.727  0.665  0.450   2.396  0.681   C58    DPI 54  
DPI O59    O59    O  0 1 N N N 8.409  9.773  0.433  1.409   3.426  0.422   O59    DPI 55  
DPI C60    C60    C  0 1 Y N N 7.663  8.025  2.003  0.510   1.264  -0.343  C60    DPI 56  
DPI C61    C61    C  0 1 Y N N 8.889  7.999  2.642  0.912   1.495  -1.670  C61    DPI 57  
DPI C62    C62    C  0 1 Y N N 6.629  7.233  2.520  0.000   -0.000 0.000   C62    DPI 58  
DPI C63    C63    C  0 1 Y N N 9.135  7.165  3.724  0.736   0.516  -2.647  C63    DPI 59  
DPI C64    C64    C  0 1 Y N N 6.863  6.402  3.579  -0.178  -0.983 -0.974  C64    DPI 60  
DPI C65    C65    C  0 1 Y N N 8.130  6.330  4.140  0.141   -0.697 -2.301  C65    DPI 61  
DPI O66    O66    O  0 1 N N N 8.384  5.408  5.156  -0.131  -1.607 -3.293  O66    DPI 62  
DPI N68    N68    N  0 1 N N N 6.349  8.084  -2.394 -1.873  3.564  2.798   N68    DPI 63  
DPI C69    C69    C  0 1 N N S 6.142  8.093  -3.838 -2.617  4.404  3.733   C69    DPI 64  
DPI C70    C70    C  0 1 N N N 5.885  9.505  -4.423 -1.602  4.973  4.708   C70    DPI 65  
DPI O71    O71    O  0 1 N N N 5.579  10.429 -3.634 -2.016  6.150  5.248   O71    DPI 66  
DPI C72    C72    C  0 1 Y N N 5.070  7.080  -4.229 -3.784  3.646  4.371   C72    DPI 67  
DPI C73    C73    C  0 1 Y N N 5.392  5.717  -4.320 -4.970  3.341  3.629   C73    DPI 68  
DPI C74    C74    C  0 1 Y N N 3.800  7.522  -4.554 -3.696  3.216  5.710   C74    DPI 69  
DPI C75    C75    C  0 1 Y N N 4.404  4.824  -4.754 -6.015  2.648  4.281   C75    DPI 70  
DPI C76    C76    C  0 1 Y N N 3.141  5.277  -5.099 -5.913  2.255  5.615   C76    DPI 71  
DPI C77    C77    C  0 1 Y N N 2.815  6.615  -4.981 -4.751  2.536  6.316   C77    DPI 72  
DPI O78    O78    O  0 1 N N N 1.548  7.028  -5.289 -4.667  2.126  7.618   O78    DPI 73  
DPI O79    O79    O  0 1 N N N 4.723  3.512  -4.828 -7.185  2.304  3.651   O79    DPI 74  
DPI O80    O80    O  0 1 N N N 5.988  9.606  -5.650 -0.546  4.437  5.020   O80    DPI 75  
DPI "C1'"  "C1'"  C  0 1 N N R 8.234  10.915 1.209  2.729   3.119  0.881   "C1'"  DPI 76  
DPI "C2'"  "C2'"  C  0 1 N N N 9.415  11.816 0.994  3.736   4.091  0.257   "C2'"  DPI 77  
DPI "C3'"  "C3'"  C  0 1 N N S 9.397  12.528 -0.344 3.680   5.510  0.862   "C3'"  DPI 78  
DPI "C4'"  "C4'"  C  0 1 N N R 8.042  13.195 -0.521 3.702   5.400  2.404   "C4'"  DPI 79  
DPI "C5'"  "C5'"  C  0 1 N N S 6.935  12.166 -0.411 2.665   4.387  2.915   "C5'"  DPI 80  
DPI "O6'"  "O6'"  O  0 1 N N N 7.001  11.562 0.913  2.859   3.111  2.304   "O6'"  DPI 81  
DPI "C7'"  "C7'"  C  0 1 N N N 9.791  11.642 -1.517 2.470   6.307  0.342   "C7'"  DPI 82  
DPI "N8'"  "N8'"  N  0 1 N N N 10.421 13.628 -0.287 4.888   6.228  0.418   "N8'"  DPI 83  
DPI "O9'"  "O9'"  O  0 1 N N N 7.984  13.861 -1.773 3.450   6.661  3.016   "O9'"  DPI 84  
DPI C1D    'C1"'  C  0 1 N N N 5.539  12.764 -0.502 2.784   4.179  4.423   C1D    DPI 85  
DPI C2D    'C2"'  C  0 1 N N S 6.140  3.899  7.451  -0.743  -4.782 -4.137  C2D    DPI 86  
DPI C3D    'C3"'  C  0 1 N N R 6.013  3.903  8.928  -0.144  -5.936 -4.954  C3D    DPI 87  
DPI C4D    'C4"'  C  0 1 N N S 4.595  4.288  9.344  -0.021  -7.197 -4.091  C4D    DPI 88  
DPI C5D    'C5"'  C  0 1 N N S 4.273  5.620  8.675  0.667   -6.891 -2.758  C5D    DPI 89  
DPI "C6'"  'C6"'  C  0 1 N N R 4.413  5.518  7.135  0.020   -5.681 -2.076  "C6'"  DPI 90  
DPI "O7'"  'O7"'  O  0 1 N N N 5.789  5.133  6.888  0.041   -4.560 -2.963  "O7'"  DPI 91  
DPI "O8'"  'O8"'  O  0 1 N N N 6.278  2.608  9.463  -1.044  -6.198 -6.039  "O8'"  DPI 92  
DPI O9D    'O9"'  O  0 1 N N N 4.442  4.458  10.743 0.754   -8.164 -4.800  O9D    DPI 93  
DPI O1A    O1A    O  0 1 N N N 2.805  5.898  8.941  0.554   -8.019 -1.895  O1A    DPI 94  
DPI C4A    C4A    C  0 1 N N S 7.089  2.449  10.638 -0.395  -6.430 -7.296  C4A    DPI 95  
DPI C5A    C5A    C  0 1 N N R 6.743  1.177  11.242 -1.461  -6.954 -8.273  C5A    DPI 96  
DPI C6A    C6A    C  0 1 N N R 7.183  0.146  10.523 -1.113  -6.620 -9.724  C6A    DPI 97  
DPI C7A    C7A    C  0 1 N N R 8.730  0.301  10.180 -0.971  -5.101 -9.893  C7A    DPI 98  
DPI C8A    C8A    C  0 1 N N S 8.901  1.635  9.467  -0.592  -4.411 -8.569  C8A    DPI 99  
DPI O9A    O9A    O  0 1 N N N 8.422  2.656  10.354 0.261   -5.256 -7.799  O9A    DPI 100 
DPI O1B    O1B    O  0 1 N N N 7.293  1.220  12.629 -1.614  -8.361 -8.108  O1B    DPI 101 
DPI O2B    O2B    O  0 1 N N N 7.018  -1.125 11.213 0.120   -7.251 -10.077 O2B    DPI 102 
DPI O3B    O3B    O  0 1 N N N 9.170  -0.758 9.322  -2.219  -4.576 -10.342 O3B    DPI 103 
DPI C4B    C4B    C  0 1 N N N 10.397 1.996  9.246  0.144   -3.098 -8.810  C4B    DPI 104 
DPI C28    C28    C  0 1 N N N 8.200  -1.892 -0.779 -8.765  -2.876 -2.307  C28    DPI 105 
DPI C29    C29    C  0 1 N N N 7.071  -0.891 -1.081 -9.512  -2.214 -1.164  C29    DPI 106 
DPI O30    O30    O  0 1 N N N 5.967  -0.982 -0.543 -9.199  -1.109 -0.726  O30    DPI 107 
DPI N31    N31    N  0 1 N N N 7.390  0.043  -1.966 -10.553 -2.962 -0.670  N31    DPI 108 
DPI C2A    C2A    C  0 1 N N N 4.094  6.761  6.450  0.732   -5.269 -0.785  C2A    DPI 109 
DPI O3A    O3A    O  0 1 N N N 3.962  6.528  5.137  -0.179  -5.264 0.307   O3A    DPI 110 
DPI HC1    1HC    H  0 1 N N N 0.385  -3.129 4.501  -12.158 -1.942 -11.099 HC1    DPI 111 
DPI HC2    2HC    H  0 1 N N N 2.181  -3.116 4.439  -13.924 -1.863 -10.857 HC2    DPI 112 
DPI HC3    3HC    H  0 1 N N N 1.283  -4.650 4.175  -13.068 -0.498 -11.561 HC3    DPI 113 
DPI HN2    2HN    H  0 1 N N N 1.139  -4.154 2.091  -11.964 -0.086 -9.557  HN2    DPI 114 
DPI HA     HA     H  0 1 N N N 2.598  -1.633 2.617  -12.694 -2.691 -8.893  HA     DPI 115 
DPI HC61   1HC6   H  0 0 N N N 1.981  -3.201 0.160  -12.857 -1.462 -6.307  HC61   DPI 116 
DPI HC62   2HC6   H  0 0 N N N 3.250  -1.828 0.304  -14.034 -0.651 -7.300  HC62   DPI 117 
DPI HC7    7HC    H  0 1 N N N 0.221  -1.705 0.363  -14.352 -3.137 -5.967  HC7    DPI 118 
DPI HA1    1HA    H  0 1 N N N 0.438  0.668  0.833  -13.198 -4.243 -7.851  HA1    DPI 119 
DPI HB2    2HB    H  0 1 N N N 2.231  0.572  0.770  -14.902 -4.703 -7.795  HB2    DPI 120 
DPI HD3    3HD    H  0 1 N N N 1.334  -0.227 2.106  -14.346 -3.528 -8.999  HD3    DPI 121 
DPI HB1    1HB    H  0 1 N N N 0.542  -1.343 -1.826 -16.236 -1.608 -6.296  HB1    DPI 122 
DPI HD2    2HD    H  0 1 N N N 2.326  -1.389 -1.618 -16.624 -3.140 -7.058  HD2    DPI 123 
DPI HE3    3HE    H  0 1 N N N 1.435  0.153  -1.387 -16.123 -1.771 -8.061  HE3    DPI 124 
DPI HN01   1HN0   H  0 0 N N N 4.845  -2.041 2.530  -11.274 -3.546 -7.326  HN01   DPI 125 
DPI HC11   1HC1   H  0 0 N N N 5.682  -4.830 2.471  -8.663  -2.133 -7.298  HC11   DPI 126 
DPI HC41   1HC4   H  0 0 N N N 6.844  -4.748 4.739  -8.900  -4.522 -8.242  HC41   DPI 127 
DPI HO51   1HO5   H  0 0 N N N 4.735  -4.765 5.797  -9.540  -5.074 -5.556  HO51   DPI 128 
DPI HC71   1HC7   H  0 0 N N N 8.364  -3.129 5.272  -7.318  -5.650 -5.185  HC71   DPI 129 
DPI HC81   1HC8   H  0 0 N N N 4.210  -2.147 5.283  -6.780  -3.216 -8.707  HC81   DPI 130 
DPI HC02   2HC0   H  0 0 N N N 4.753  0.058  6.230  -4.373  -3.050 -8.232  HC02   DPI 131 
DPI HN42   2HN4   H  0 0 N N N 6.293  -1.936 1.257  -7.398  -2.338 -5.278  HN42   DPI 132 
DPI HC52   2HC5   H  0 0 N N N 9.083  -2.705 0.948  -8.690  -0.962 -3.251  HC52   DPI 133 
DPI HN23   3HN2   H  0 0 N N N 7.131  0.159  1.723  -6.895  0.080  -4.215  HN23   DPI 134 
DPI HC33   3HC3   H  0 0 N N N 9.678  1.677  1.751  -4.832  0.897  -4.337  HC33   DPI 135 
DPI HC73   3HC7   H  0 0 N N N 8.877  4.250  2.814  -2.237  0.064  -2.766  HC73   DPI 136 
DPI HC83   3HC8   H  0 0 N N N 7.568  0.406  3.985  -4.970  -1.969 -5.337  HC83   DPI 137 
DPI HN34   4HN3   H  0 0 N N N 9.758  3.360  0.299  -3.995  2.441  -3.112  HN34   DPI 138 
DPI HC44   4HC4   H  0 0 N N N 7.328  4.947  0.066  -3.038  1.669  -0.531  HC44   DPI 139 
DPI HC84   4HC8   H  0 0 N N N 6.113  5.443  -1.791 -3.912  2.017  1.563   HC84   DPI 140 
DPI HC94   4HC9   H  0 0 N N N 9.939  3.708  -2.329 -5.148  4.687  -1.577  HC94   DPI 141 
DPI HC15   5HC1   H  0 0 N N N 9.569  3.664  -4.739 -6.406  6.021  0.057   HC15   DPI 142 
DPI HO35   5HO3   H  0 0 N N N 6.574  4.731  -6.196 -6.882  6.343  2.198   HO35   DPI 143 
DPI HN45   5HN4   H  0 0 N N N 9.818  7.751  -0.280 -0.557  4.279  -1.009  HN45   DPI 144 
DPI HC55   5HC5   H  0 0 N N N 6.947  6.929  -0.325 -1.677  2.187  0.793   HC55   DPI 145 
DPI HC85   5HC8   H  0 0 N N N 6.447  9.147  0.670  0.622   1.995  1.689   HC85   DPI 146 
DPI HC16   6HC1   H  0 0 N N N 9.678  8.646  2.289  1.306   2.463  -1.969  HC16   DPI 147 
DPI HC26   6HC2   H  0 0 N N N 5.644  7.280  2.080  -0.319  -0.203 1.019   HC26   DPI 148 
DPI HC36   6HC3   H  0 0 N N N 10.092 7.174  4.225  1.008   0.726  -3.677  HC36   DPI 149 
DPI HC46   6HC4   H  0 0 N N N 6.061  5.800  3.980  -0.617  -1.938 -0.703  HC46   DPI 150 
DPI HN86   6HN8   H  0 0 N N N 5.561  8.001  -1.784 -1.905  2.557  2.931   HN86   DPI 151 
DPI HC96   6HC9   H  0 0 N N N 7.089  7.779  -4.302 -3.010  5.255  3.161   HC96   DPI 152 
DPI HO17   7HO1   H  0 0 N N N 5.436  11.230 -4.124 -2.892  6.467  4.939   HO17   DPI 153 
DPI HC47   7HC4   H  0 0 N N N 3.563  8.573  -4.479 -2.802  3.409  6.297   HC47   DPI 154 
DPI HC67   7HC6   H  0 0 N N N 2.404  4.577  -5.464 -6.729  1.723  6.096   HC67   DPI 155 
DPI HO87   7HO8   H  0 0 N N N 1.043  7.124  -4.490 -3.802  2.391  7.974   HO87   DPI 156 
DPI HO97   7HO9   H  0 0 N N N 4.798  3.255  -5.739 -7.148  2.561  2.716   HO97   DPI 157 
DPI "HC'1" "1HC'" H  0 0 N N N 8.180  10.641 2.273  2.992   2.113  0.534   "HC'1" DPI 158 
DPI "H2'1" "1H2'" H  0 0 N N N 10.315 11.184 1.014  3.590   4.133  -0.830  "H2'1" DPI 159 
DPI "H2'2" "2H2'" H  0 0 N N N 9.414  12.578 1.787  4.739   3.678  0.435   "H2'2" DPI 160 
DPI "HC'4" "4HC'" H  0 0 N N N 7.904  13.941 0.276  4.697   5.063  2.726   "HC'4" DPI 161 
DPI "HC'5" "5HC'" H  0 0 N N N 7.087  11.462 -1.242 1.645   4.736  2.716   "HC'5" DPI 162 
DPI "H7'1" "1H7'" H  0 0 N N N 9.018  10.875 -1.673 1.522   5.908  0.709   "H7'1" DPI 163 
DPI "H7'2" "2H7'" H  0 0 N N N 10.753 11.155 -1.301 2.512   7.357  0.654   "H7'2" DPI 164 
DPI "H7'3" "3H7'" H  0 0 N N N 9.886  12.256 -2.425 2.430   6.295  -0.754  "H7'3" DPI 165 
DPI "H8'1" "1H8'" H  0 0 N N N 11.246 13.341 -0.774 4.904   6.282  -0.600  "H8'1" DPI 166 
DPI "H8'2" "2H8'" H  0 0 N N N 10.648 13.823 0.667  4.867   7.190  0.753   "H8'2" DPI 167 
DPI "HO'9" "9HO'" H  0 0 N N N 7.971  14.800 -1.632 4.158   7.268  2.744   "HO'9" DPI 168 
DPI "H1'1" '1H1"' H  0 0 N N N 4.884  12.082 -1.064 2.591   5.102  4.978   "H1'1" DPI 169 
DPI "H1'2" '2H1"' H  0 0 N N N 5.589  13.734 -1.018 2.073   3.416  4.759   "H1'2" DPI 170 
DPI "H1'3" '3H1"' H  0 0 N N N 5.135  12.908 0.511  3.781   3.811  4.690   "H1'3" DPI 171 
DPI "HC'2" '2HC"' H  0 0 N N N 5.472  3.113  7.069  -1.773  -5.030 -3.848  "HC'2" DPI 172 
DPI "HC'3" '3HC"' H  0 0 N N N 6.740  4.632  9.314  0.843   -5.641 -5.337  "HC'3" DPI 173 
DPI HCA4   '4HC"' H  0 0 N N N 3.924  3.471  9.040  -1.009  -7.646 -3.930  HCA4   DPI 174 
DPI HCA5   '5HC"' H  0 0 N N N 4.953  6.392  9.063  1.734   -6.711 -2.937  HCA5   DPI 175 
DPI "HC'6" '6HC"' H  0 0 N N N 3.696  4.784  6.740  -1.021  -5.906 -1.809  "HC'6" DPI 176 
DPI HOA9   '9HO"' H  0 0 N N N 4.408  3.607  11.164 0.724   -8.992 -4.291  HOA9   DPI 177 
DPI HOA1   1HOA   H  0 0 N N N 2.658  5.956  9.878  1.092   -8.735 -2.272  HOA1   DPI 178 
DPI HCAA   4HCA   H  0 0 N N N 6.884  3.219  11.397 0.378   -7.192 -7.150  HCAA   DPI 179 
DPI HCAB   5HCA   H  0 0 N N N 5.654  1.024  11.274 -2.437  -6.515 -8.030  HCAB   DPI 180 
DPI HCA6   6HCA   H  0 0 N N N 6.576  0.148  9.605  -1.876  -7.030 -10.396 HCA6   DPI 181 
DPI HCA7   7HCA   H  0 0 N N N 9.328  0.258  11.102 -0.224  -4.892 -10.669 HCA7   DPI 182 
DPI HCA8   8HCA   H  0 0 N N N 8.375  1.566  8.504  -1.490  -4.177 -7.988  HCA8   DPI 183 
DPI HOB1   1HOB   H  0 0 N N N 8.242  1.229  12.594 -0.786  -8.784 -8.391  HOB1   DPI 184 
DPI HOB2   2HOB   H  0 0 N N N 6.982  -1.829 10.576 0.830   -6.847 -9.550  HOB2   DPI 185 
DPI HOB3   3HOB   H  0 0 N N N 9.267  -0.429 8.436  -2.104  -3.621 -10.487 HOB3   DPI 186 
DPI H4B1   1H4B   H  0 0 N N N 11.032 1.207  9.676  -0.467  -2.393 -9.382  H4B1   DPI 187 
DPI H4B2   2H4B   H  0 0 N N N 10.619 2.955  9.737  0.410   -2.632 -7.854  H4B2   DPI 188 
DPI H4B3   3H4B   H  0 0 N N N 10.599 2.081  8.168  1.084   -3.267 -9.346  H4B3   DPI 189 
DPI H281   1H28   H  0 0 N N N 7.965  -2.891 -1.176 -7.971  -3.477 -1.845  H281   DPI 190 
DPI H282   2H28   H  0 0 N N N 9.139  -1.571 -1.254 -9.427  -3.594 -2.807  H282   DPI 191 
DPI H311   1H31   H  0 0 N N N 6.779  0.769  -2.283 -11.124 -2.619 0.096   H311   DPI 192 
DPI H312   2H31   H  0 0 N N N 8.334  -0.088 -2.269 -10.799 -3.871 -1.049  H312   DPI 193 
DPI H2A1   1H2A   H  0 0 N N N 4.904  7.487  6.613  1.166   -4.269 -0.880  H2A1   DPI 194 
DPI H2A2   2H2A   H  0 0 N N N 3.151  7.166  6.847  1.529   -5.982 -0.549  H2A2   DPI 195 
DPI HOA3   3HOA   H  0 0 N N N 3.931  7.355  4.670  0.331   -5.025 1.099   HOA3   DPI 196 
# 
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 
DPI C1    N2     SING N N 1   
DPI C1    HC1    SING N N 2   
DPI C1    HC2    SING N N 3   
DPI C1    HC3    SING N N 4   
DPI N2    C3     SING N N 5   
DPI N2    HN2    SING N N 6   
DPI C3    C4     SING N N 7   
DPI C3    C6     SING N N 8   
DPI C3    HA     SING N N 9   
DPI C4    O5     DOUB N N 10  
DPI C4    N10    SING N N 11  
DPI C6    C7     SING N N 12  
DPI C6    HC61   SING N N 13  
DPI C6    HC62   SING N N 14  
DPI C7    C8     SING N N 15  
DPI C7    C9     SING N N 16  
DPI C7    HC7    SING N N 17  
DPI C8    HA1    SING N N 18  
DPI C8    HB2    SING N N 19  
DPI C8    HD3    SING N N 20  
DPI C9    HB1    SING N N 21  
DPI C9    HD2    SING N N 22  
DPI C9    HE3    SING N N 23  
DPI CL1   C19    SING N N 24  
DPI N10   C11    SING N N 25  
DPI N10   HN01   SING N N 26  
DPI C11   C12    SING N N 27  
DPI C11   C14    SING N N 28  
DPI C11   HC11   SING N N 29  
DPI C12   O13    DOUB N N 30  
DPI C12   N24    SING N N 31  
DPI C14   O15    SING N N 32  
DPI C14   C16    SING N N 33  
DPI C14   HC41   SING N N 34  
DPI O15   HO51   SING N N 35  
DPI C16   C17    DOUB Y N 36  
DPI C16   C18    SING Y N 37  
DPI C17   C19    SING Y N 38  
DPI C17   HC71   SING N N 39  
DPI C18   C20    DOUB Y N 40  
DPI C18   HC81   SING N N 41  
DPI C19   C21    DOUB Y N 42  
DPI C20   C21    SING Y N 43  
DPI C20   HC02   SING N N 44  
DPI C21   O22    SING N N 45  
DPI O22   C40    SING N N 46  
DPI N24   C25    SING N N 47  
DPI N24   HN42   SING N N 48  
DPI C25   C26    SING N N 49  
DPI C25   C28    SING N N 50  
DPI C25   HC52   SING N N 51  
DPI C26   O27    DOUB N N 52  
DPI C26   N32    SING N N 53  
DPI N32   C33    SING N N 54  
DPI N32   HN23   SING N N 55  
DPI C33   C34    SING N N 56  
DPI C33   C36    SING N N 57  
DPI C33   HC33   SING N N 58  
DPI C34   O35    DOUB N N 59  
DPI C34   N43    SING N N 60  
DPI C36   C37    DOUB Y N 61  
DPI C36   C38    SING Y N 62  
DPI C37   C39    SING Y N 63  
DPI C37   HC73   SING N N 64  
DPI C38   C40    DOUB Y N 65  
DPI C38   HC83   SING N N 66  
DPI C39   C41    DOUB Y N 67  
DPI C39   O66    SING N N 68  
DPI C40   C41    SING Y N 69  
DPI C41   O42    SING N N 70  
DPI O42   C2D    SING N N 71  
DPI N43   C44    SING N N 72  
DPI N43   HN34   SING N N 73  
DPI C44   C45    SING N N 74  
DPI C44   C47    SING N N 75  
DPI C44   HC44   SING N N 76  
DPI C45   O46    DOUB N N 77  
DPI C45   N54    SING N N 78  
DPI C47   C48    DOUB Y N 79  
DPI C47   C49    SING Y N 80  
DPI C48   C50    SING Y N 81  
DPI C48   HC84   SING N N 82  
DPI C49   C51    DOUB Y N 83  
DPI C49   HC94   SING N N 84  
DPI C50   C52    DOUB Y N 85  
DPI C50   C73    SING N N 86  
DPI C51   C52    SING Y N 87  
DPI C51   HC15   SING N N 88  
DPI C52   O53    SING N N 89  
DPI O53   HO35   SING N N 90  
DPI N54   C55    SING N N 91  
DPI N54   HN45   SING N N 92  
DPI C55   C56    SING N N 93  
DPI C55   C58    SING N N 94  
DPI C55   HC55   SING N N 95  
DPI C56   O57    DOUB N N 96  
DPI C56   N68    SING N N 97  
DPI C58   O59    SING N N 98  
DPI C58   C60    SING N N 99  
DPI C58   HC85   SING N N 100 
DPI O59   "C1'"  SING N N 101 
DPI C60   C61    DOUB Y N 102 
DPI C60   C62    SING Y N 103 
DPI C61   C63    SING Y N 104 
DPI C61   HC16   SING N N 105 
DPI C62   C64    DOUB Y N 106 
DPI C62   HC26   SING N N 107 
DPI C63   C65    DOUB Y N 108 
DPI C63   HC36   SING N N 109 
DPI C64   C65    SING Y N 110 
DPI C64   HC46   SING N N 111 
DPI C65   O66    SING N N 112 
DPI N68   C69    SING N N 113 
DPI N68   HN86   SING N N 114 
DPI C69   C70    SING N N 115 
DPI C69   C72    SING N N 116 
DPI C69   HC96   SING N N 117 
DPI C70   O71    SING N N 118 
DPI C70   O80    DOUB N N 119 
DPI O71   HO17   SING N N 120 
DPI C72   C73    DOUB Y N 121 
DPI C72   C74    SING Y N 122 
DPI C73   C75    SING Y N 123 
DPI C74   C77    DOUB Y N 124 
DPI C74   HC47   SING N N 125 
DPI C75   C76    DOUB Y N 126 
DPI C75   O79    SING N N 127 
DPI C76   C77    SING Y N 128 
DPI C76   HC67   SING N N 129 
DPI C77   O78    SING N N 130 
DPI O78   HO87   SING N N 131 
DPI O79   HO97   SING N N 132 
DPI "C1'" "C2'"  SING N N 133 
DPI "C1'" "O6'"  SING N N 134 
DPI "C1'" "HC'1" SING N N 135 
DPI "C2'" "C3'"  SING N N 136 
DPI "C2'" "H2'1" SING N N 137 
DPI "C2'" "H2'2" SING N N 138 
DPI "C3'" "C4'"  SING N N 139 
DPI "C3'" "C7'"  SING N N 140 
DPI "C3'" "N8'"  SING N N 141 
DPI "C4'" "C5'"  SING N N 142 
DPI "C4'" "O9'"  SING N N 143 
DPI "C4'" "HC'4" SING N N 144 
DPI "C5'" "O6'"  SING N N 145 
DPI "C5'" C1D    SING N N 146 
DPI "C5'" "HC'5" SING N N 147 
DPI "C7'" "H7'1" SING N N 148 
DPI "C7'" "H7'2" SING N N 149 
DPI "C7'" "H7'3" SING N N 150 
DPI "N8'" "H8'1" SING N N 151 
DPI "N8'" "H8'2" SING N N 152 
DPI "O9'" "HO'9" SING N N 153 
DPI C1D   "H1'1" SING N N 154 
DPI C1D   "H1'2" SING N N 155 
DPI C1D   "H1'3" SING N N 156 
DPI C2D   C3D    SING N N 157 
DPI C2D   "O7'"  SING N N 158 
DPI C2D   "HC'2" SING N N 159 
DPI C3D   C4D    SING N N 160 
DPI C3D   "O8'"  SING N N 161 
DPI C3D   "HC'3" SING N N 162 
DPI C4D   C5D    SING N N 163 
DPI C4D   O9D    SING N N 164 
DPI C4D   HCA4   SING N N 165 
DPI C5D   "C6'"  SING N N 166 
DPI C5D   O1A    SING N N 167 
DPI C5D   HCA5   SING N N 168 
DPI "C6'" "O7'"  SING N N 169 
DPI "C6'" C2A    SING N N 170 
DPI "C6'" "HC'6" SING N N 171 
DPI "O8'" C4A    SING N N 172 
DPI O9D   HOA9   SING N N 173 
DPI O1A   HOA1   SING N N 174 
DPI C4A   C5A    SING N N 175 
DPI C4A   O9A    SING N N 176 
DPI C4A   HCAA   SING N N 177 
DPI C5A   C6A    SING N N 178 
DPI C5A   O1B    SING N N 179 
DPI C5A   HCAB   SING N N 180 
DPI C6A   C7A    SING N N 181 
DPI C6A   O2B    SING N N 182 
DPI C6A   HCA6   SING N N 183 
DPI C7A   C8A    SING N N 184 
DPI C7A   O3B    SING N N 185 
DPI C7A   HCA7   SING N N 186 
DPI C8A   O9A    SING N N 187 
DPI C8A   C4B    SING N N 188 
DPI C8A   HCA8   SING N N 189 
DPI O1B   HOB1   SING N N 190 
DPI O2B   HOB2   SING N N 191 
DPI O3B   HOB3   SING N N 192 
DPI C4B   H4B1   SING N N 193 
DPI C4B   H4B2   SING N N 194 
DPI C4B   H4B3   SING N N 195 
DPI C28   C29    SING N N 196 
DPI C28   H281   SING N N 197 
DPI C28   H282   SING N N 198 
DPI C29   O30    DOUB N N 199 
DPI C29   N31    SING N N 200 
DPI N31   H311   SING N N 201 
DPI N31   H312   SING N N 202 
DPI C2A   O3A    SING N N 203 
DPI C2A   H2A1   SING N N 204 
DPI C2A   H2A2   SING N N 205 
DPI O3A   HOA3   SING N N 206 
# 
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 
DPI SMILES           ACDLabs              10.04 
O=C(O)C3c1cc(O)cc(O)c1c2c(O)ccc(c2)C%10C(=O)NC(C(=O)N3)C(OC4OC(C(O)C(N)(C4)C)C)c%11ccc(Oc9c(OC6OC(CO)C(O)C(O)C6OC5OC(C)C(O)C(O)C5O)c8Oc7ccc(cc7Cl)C(O)C(NC(=O)C(NC)CC(C)C)C(=O)NC(C(=O)NC(c(c8)c9)C(=O)N%10)CC(=O)N)cc%11 
DPI InChI            InChI                1.02b 
;InChI=1/C72H86ClN9O28/c1-25(2)15-37(76-6)63(95)81-51-54(89)30-10-14-41(36(73)17-30)106-43-19-31-18-42(60(43)109-71-61(57(92)55(90)44(24-83)107-71)110-70-58(93)56(91)53(88)26(3)104-70)105-33-11-7-28(8-12-33)59(108-46-23-72(5,75)62(94)27(4)103-46)52-68(100)80-50(69(101)102)35-20-32(84)21-40(86)47(35)34-16-29(9-13-39(34)85)48(65(97)82-52)79-66(98)49(31)78-64(96)38(22-45(74)87)77-67(51)99/h7-14,16-21,25-27,37-38,44,46,48-59,61-62,70-71,76,83-86,88-94H,15,22-24,75H2,1-6H3,(H2,74,87)(H,77,99)(H,78,96)(H,79,98)(H,80,100)(H,81,95)(H,82,97)(H,101,102)/t26-,27-,37+,38-,44+,46-,48+,49+,50-,51+,52-,53-,54+,55+,56+,57-,58+,59+,61+,62-,70-,71-,72-/m0/s1/f/h77-82,101H,74H2
;
DPI InChIKey         InChI                1.02b SJSZMXQSCZCGFO-TXJCKPCLDS 
DPI SMILES_CANONICAL CACTVS               3.341 
;CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5)[C@@H](O[C@H]6C[C@](C)(N)[C@@H](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@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O[C@@H]%11O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%11O)c(Cl)c2
;
DPI SMILES           CACTVS               3.341 
;CN[CH](CC(C)C)C(=O)N[CH]1[CH](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5)[CH](O[CH]6C[C](C)(N)[CH](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[CH]%10O[CH](CO)[CH](O)[CH](O)[CH]%10O[CH]%11O[CH](C)[CH](O)[CH](O)[CH]%11O)c(Cl)c2
;
DPI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 
;C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3c4cc5cc3Oc6ccc(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]([C@@H](c1ccc(cc1)O4)O[C@H]1C[C@]([C@H]([C@@H](O1)C)O)(C)N)NC7=O)C(=O)O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)CO)O)O)O)O)O
;
DPI SMILES           "OpenEye OEToolkits" 1.5.0 
CC1C(C(C(C(O1)OC2C(C(C(OC2Oc3c4cc5cc3Oc6ccc(cc6Cl)C(C(C(=O)NC(C(=O)NC5C(=O)NC7c8ccc(c(c8)-c9c(cc(cc9O)O)C(NC(=O)C(C(c1ccc(cc1)O4)OC1CC(C(C(O1)C)O)(C)N)NC7=O)C(=O)O)O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)CO)O)O)O)O)O 
# 
_pdbx_chem_comp_identifier.comp_id           DPI 
_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,5R,6S)-4-amino-5-hydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-22-(2-amino-2-oxoethyl)-15-chloro-48-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-18,32,35,37-tetrahydroxy-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)
;
# 
