data_BDA
# 
_chem_comp.id                                    BDA 
_chem_comp.name                                  4-METHYLBENZYL-N-BIS[DAUNOMYCIN] 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C62 H66 N2 O20" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         WP631 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        1159.189 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BDA 
_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        1AL9 
_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 
BDA C1     C1     C 0 1 Y N N 15.426 18.683 5.521  -5.124 0.766  11.221  C1     BDA 1   
BDA C2     C2     C 0 1 Y N N 16.612 19.402 5.581  -6.293 0.534  10.512  C2     BDA 2   
BDA C3     C3     C 0 1 Y N N 17.830 18.753 5.436  -6.257 -0.099 9.287   C3     BDA 3   
BDA C4     C4     C 0 1 Y N N 17.876 17.375 5.209  -5.044 -0.514 8.744   C4     BDA 4   
BDA O4     O4     O 0 1 N N N 19.052 16.736 4.965  -5.014 -1.136 7.539   O4     BDA 5   
BDA C5     C5     C 0 1 Y N N 16.679 16.639 5.191  -3.859 -0.287 9.447   C5     BDA 6   
BDA C6     C6     C 0 1 N N N 16.700 15.159 5.129  -2.561 -0.717 8.891   C6     BDA 7   
BDA O6     O6     O 0 1 N N N 17.779 14.551 5.061  -2.519 -1.486 7.950   O6     BDA 8   
BDA C7     C7     C 0 1 Y N N 15.436 14.393 5.200  -1.315 -0.203 9.491   C7     BDA 9   
BDA C8     C8     C 0 1 Y N N 15.472 13.000 5.246  -0.095 -0.348 8.837   C8     BDA 10  
BDA O8     O8     O 0 1 N N N 16.704 12.272 5.133  -0.046 -0.971 7.634   O8     BDA 11  
BDA C9     C9     C 0 1 Y N N 14.295 12.270 5.333  1.083  0.145  9.415   C9     BDA 12  
BDA C10    C10    C 0 1 N N S 14.388 10.758 5.402  2.365  -0.056 8.649   C10    BDA 13  
BDA O10    O10    O 0 1 N N N 14.968 10.372 6.655  2.133  0.206  7.264   O10    BDA 14  
BDA C11    C11    C 0 1 N N N 13.102 10.018 5.031  3.453  0.882  9.164   C11    BDA 15  
BDA C12    C12    C 0 1 N N S 11.867 10.601 5.717  3.535  0.734  10.688  C12    BDA 16  
BDA O12    O12    O 0 1 N N N 11.969 10.395 7.130  4.684  1.428  11.178  O12    BDA 17  
BDA C13    C13    C 0 1 N N N 10.610 9.838  5.206  3.630  -0.724 11.052  C13    BDA 18  
BDA O13    O13    O 0 1 N N N 9.766  10.423 4.512  2.629  -1.349 11.310  O13    BDA 19  
BDA C14    C14    C 0 1 N N N 10.432 8.347  5.462  4.974  -1.405 11.094  C14    BDA 20  
BDA C15    C15    C 0 1 N N N 11.743 12.105 5.317  2.271  1.336  11.298  C15    BDA 21  
BDA C16    C16    C 0 1 Y N N 13.059 12.919 5.341  1.041  0.778  10.631  C16    BDA 22  
BDA C17    C17    C 0 1 Y N N 13.017 14.313 5.307  -0.179 0.929  11.303  C17    BDA 23  
BDA O17    O17    O 0 1 N N N 11.745 14.967 5.243  -0.212 1.553  12.507  O17    BDA 24  
BDA C18    C18    C 0 1 Y N N 14.207 15.057 5.262  -1.358 0.444  10.743  C18    BDA 25  
BDA C19    C19    C 0 1 N N N 14.186 16.538 5.360  -2.647 0.599  11.441  C19    BDA 26  
BDA O19    O19    O 0 1 N N N 13.110 17.145 5.517  -2.678 0.919  12.614  O19    BDA 27  
BDA C20    C20    C 0 1 Y N N 15.452 17.302 5.334  -3.903 0.359  10.697  C20    BDA 28  
BDA C21    C21    C 0 1 N N N 20.318 17.405 5.098  -6.366 -1.218 7.082   C21    BDA 29  
BDA "C1'"  C1*    C 0 1 N N R 16.222 9.675  6.476  2.593  -0.938 6.543   "C1'"  BDA 30  
BDA "C2'"  C2*    C 0 1 N N N 17.117 9.712  7.690  2.069  -0.879 5.106   "C2'"  BDA 31  
BDA "C3'"  C3*    C 0 1 N N S 16.347 9.074  8.821  2.564  0.412  4.446   "C3'"  BDA 32  
BDA "N3'"  N3*    N 1 1 N N N 17.195 9.197  9.949  2.201  0.409  3.023   "N3'"  BDA 33  
BDA "C4'"  C4*    C 0 1 N N S 15.954 7.639  8.441  4.088  0.487  4.588   "C4'"  BDA 34  
BDA "O4'"  O4*    O 0 1 N N N 17.063 6.734  8.403  4.689  -0.559 3.823   "O4'"  BDA 35  
BDA "C5'"  C5*    C 0 1 N N S 15.166 7.674  7.121  4.460  0.321  6.064   "C5'"  BDA 36  
BDA "O5'"  O5*    O 0 1 N N N 15.971 8.308  6.112  4.020  -0.950 6.536   "O5'"  BDA 37  
BDA "C6'"  C6*    C 0 1 N N N 14.725 6.275  6.629  5.979  0.423  6.218   "C6'"  BDA 38  
BDA "C7'"  C7*    C 0 1 N N N 16.773 8.629  11.196 0.740  0.329  2.890   "C7'"  BDA 39  
BDA "C8'"  C8*    C 0 1 Y N N 17.636 9.258  12.330 0.367  0.326  1.430   "C8'"  BDA 40  
BDA C9A    C9A    C 0 1 Y N N 18.615 10.216 12.057 0.263  -0.870 0.746   C9A    BDA 41  
BDA C9B    C9B    C 0 1 Y N N 17.348 8.956  13.644 0.130  1.519  0.774   C9B    BDA 42  
BDA C1B    "'C1"  C 0 1 Y N N 9.564  12.769 21.247 4.867  0.525  -11.842 C1B    BDA 43  
BDA C2B    "'C2"  C 0 1 Y N N 8.845  11.583 21.185 6.035  -0.119 -11.467 C2B    BDA 44  
BDA C3B    "'C3"  C 0 1 Y N N 9.495  10.364 21.325 6.105  -0.803 -10.270 C3B    BDA 45  
BDA C4B    "'C4"  C 0 1 Y N N 10.873 10.318 21.548 5.003  -0.854 -9.422  C4B    BDA 46  
BDA O4B    "'O4"  O 0 1 N N N 11.513 9.142  21.786 5.077  -1.527 -8.247  O4B    BDA 47  
BDA C5B    "'C5"  C 0 1 Y N N 11.609 11.516 21.568 3.817  -0.213 -9.791  C5B    BDA 48  
BDA C6B    "'C6"  C 0 1 N N N 13.089 11.496 21.627 2.637  -0.250 -8.907  C6B    BDA 49  
BDA "O6'"  "'O6"  O 0 1 N N N 13.698 10.416 21.689 2.742  -0.624 -7.754  "O6'"  BDA 50  
BDA C7B    "'C7"  C 0 1 Y N N 13.855 12.760 21.559 1.326  0.166  -9.440  C7B    BDA 51  
BDA C8B    "'C8"  C 0 1 Y N N 15.247 12.725 21.509 0.151  -0.122 -8.752  C8B    BDA 52  
BDA "O8'"  "'O8"  O 0 1 N N N 15.975 11.492 21.616 0.207  -0.791 -7.574  "O8'"  BDA 53  
BDA "C9'"  "'C9"  C 0 1 Y N N 15.977 13.903 21.423 -1.089 0.274  -9.269  "C9'"  BDA 54  
BDA "CA'"  "'C10" C 0 1 N N S 17.489 13.810 21.350 -2.317 -0.081 -8.470  "CA'"  BDA 55  
BDA "OA'"  "'O10" O 0 1 N N N 17.873 13.232 20.096 -2.059 0.151  -7.084  "OA'"  BDA 56  
BDA "CB'"  "'C11" C 0 1 N N N 18.230 15.096 21.724 -3.510 0.764  -8.909  "CB'"  BDA 57  
BDA "CC'"  "'C12" C 0 1 N N S 17.646 16.334 21.042 -3.633 0.670  -10.435 "CC'"  BDA 58  
BDA "OC'"  "'O12" O 0 1 N N N 17.848 16.236 19.629 -4.861 1.265  -10.857 "OC'"  BDA 59  
BDA "CD'"  "'C13" C 0 1 N N N 18.408 17.593 21.559 -3.596 -0.775 -10.859 "CD'"  BDA 60  
BDA "OD'"  "'O13" O 0 1 N N N 17.819 18.432 22.255 -2.550 -1.282 -11.186 "OD'"  BDA 61  
BDA "CE'"  "'C14" C 0 1 N N N 19.902 17.783 21.308 -4.866 -1.587 -10.877 "CE'"  BDA 62  
BDA "CF'"  "'C15" C 0 1 N N N 16.140 16.456 21.440 -2.457 1.419  -11.058 "CF'"  BDA 63  
BDA "CG'"  "'C16" C 0 1 Y N N 15.327 15.138 21.420 -1.154 0.957  -10.457 "CG'"  BDA 64  
BDA "CH'"  "'C17" C 0 1 Y N N 13.933 15.180 21.459 0.020  1.255  -11.162 "CH'"  BDA 65  
BDA "OH'"  "'O17" O 0 1 N N N 13.279 16.452 21.528 -0.051 1.928  -12.337 "OH'"  BDA 66  
BDA "CI'"  "'C18" C 0 1 Y N N 13.189 13.989 21.501 1.260  0.864  -10.664 "CI'"  BDA 67  
BDA "CJ'"  "'C19" C 0 1 N N N 11.709 14.010 21.408 2.501  1.170  -11.398 "CJ'"  BDA 68  
BDA "OJ'"  "'O19" O 0 1 N N N 11.101 15.086 21.256 2.494  1.973  -12.311 "OJ'"  BDA 69  
BDA "CK'"  "'C20" C 0 1 Y N N 10.946 12.743 21.431 3.754  0.487  -11.011 "CK'"  BDA 70  
BDA "CL'"  "'C21" C 0 1 N N N 10.845 7.876  21.651 6.397  -2.068 -8.164  "CL'"  BDA 71  
BDA C1D    "'C1*" C 0 1 N N R 18.571 11.978 20.270 -2.386 -1.056 -6.394  C1D    BDA 72  
BDA C2D    "'C2*" C 0 1 N N N 18.532 11.088 19.053 -1.873 -0.975 -4.955  C2D    BDA 73  
BDA C3D    "'C3*" C 0 1 N N S 19.165 11.858 17.920 -2.514 0.232  -4.263  C3D    BDA 74  
BDA N3D    "'N3*" N 1 1 N N N 19.042 11.014 16.791 -2.150 0.235  -2.840  N3D    BDA 75  
BDA C4D    "'C4*" C 0 1 N N S 20.600 12.255 18.298 -4.037 0.129  -4.408  C4D    BDA 76  
BDA O4D    "'O4*" O 0 1 N N N 21.506 11.146 18.332 -4.512 -1.000 -3.675  O4D    BDA 77  
BDA C5D    "'C5*" C 0 1 N N S 20.573 13.042 19.619 -4.386 -0.034 -5.889  C5D    BDA 78  
BDA O5D    "'O5*" O 0 1 N N N 19.942 12.233 20.629 -3.802 -1.233 -6.392  O5D    BDA 79  
BDA C6D    "'C6*" C 0 1 N N N 21.983 13.494 20.088 -5.906 -0.105 -6.048  C6D    BDA 80  
BDA C7D    "'C7*" C 0 1 N N N 19.608 11.443 15.544 -0.690 0.316  -2.708  C7D    BDA 81  
BDA C8D    "'C8*" C 0 1 Y N N 18.974 10.586 14.409 -0.317 0.319  -1.248  C8D    BDA 82  
BDA C1A    "'C9A" C 0 1 Y N N 19.271 10.879 13.094 -0.078 -0.873 -0.592  C1A    BDA 83  
BDA C1C    "'C9B" C 0 1 Y N N 18.015 9.606  14.682 -0.207 1.516  -0.565  C1C    BDA 84  
BDA H1     H1     H 0 1 N N N 14.498 19.207 5.622  -5.163 1.262  12.179  H1     BDA 85  
BDA H2     H2     H 0 1 N N N 16.584 20.457 5.738  -7.240 0.852  10.923  H2     BDA 86  
BDA H3     H3     H 0 1 N N N 18.728 19.330 5.506  -7.175 -0.273 8.745   H3     BDA 87  
BDA HO8    HO8    H 0 1 N N N 17.123 12.552 4.317  -0.124 -0.283 6.959   HO8    BDA 88  
BDA H10    H10    H 0 1 N N N 15.128 10.481 4.661  2.695  -1.088 8.768   H10    BDA 89  
BDA H111   1H11   H 0 0 N N N 13.224 9.003  5.406  4.411  0.615  8.717   H111   BDA 90  
BDA H112   2H11   H 0 0 N N N 13.002 10.028 3.945  3.201  1.911  8.908   H112   BDA 91  
BDA H12    H12    H 0 1 N N N 12.075 11.265 7.538  4.695  1.308  12.137  H12    BDA 92  
BDA H141   1H14   H 0 0 N N N 10.423 8.147  6.531  4.843  -2.450 11.375  H141   BDA 93  
BDA H142   2H14   H 0 0 N N N 11.226 7.785  4.972  5.441  -1.348 10.111  H142   BDA 94  
BDA H143   3H14   H 0 0 N N N 9.474  8.049  5.033  5.609  -0.909 11.828  H143   BDA 95  
BDA H151   1H15   H 0 0 N N N 11.013 12.578 5.961  2.240  1.104  12.362  H151   BDA 96  
BDA H152   2H15   H 0 0 N N N 11.330 12.191 4.310  2.291  2.418  11.168  H152   BDA 97  
BDA H17    H17    H 0 1 N N N 11.978 15.896 5.326  -0.352 2.493  12.330  H17    BDA 98  
BDA H211   1H21   H 0 0 N N N 20.451 17.763 6.119  -6.392 -1.713 6.112   H211   BDA 99  
BDA H212   2H21   H 0 0 N N N 20.385 18.237 4.398  -6.957 -1.789 7.798   H212   BDA 100 
BDA H213   3H21   H 0 0 N N N 21.108 16.689 4.869  -6.779 -0.213 6.989   H213   BDA 101 
BDA H1B    H1*    H 0 1 N N N 16.788 10.171 5.708  2.226  -1.843 7.026   H1B    BDA 102 
BDA "H2'1" 1H2*   H 0 0 N N N 17.431 10.730 7.943  0.979  -0.890 5.115   "H2'1" BDA 103 
BDA "H2'2" 2H2*   H 0 0 N N N 17.996 9.077  7.545  2.439  -1.739 4.547   "H2'2" BDA 104 
BDA H3B    H3*    H 0 1 N N N 15.446 9.642  9.027  2.108  1.271  4.938   H3B    BDA 105 
BDA "HN'1" 1HN*   H 0 0 N N N 17.262 10.229 10.062 2.623  -0.387 2.570   "HN'1" BDA 106 
BDA "HN'2" 2HN*   H 0 0 N N N 18.136 8.805  9.728  2.532  1.257  2.589   "HN'2" BDA 107 
BDA "H4'"  H4*    H 0 1 N N N 15.246 7.328  9.191  4.445  1.452  4.228   "H4'"  BDA 108 
BDA "HO4'" *HO4   H 0 0 N N N 17.581 6.975  7.632  5.645  -0.482 3.946   "HO4'" BDA 109 
BDA "H5'"  H5*    H 0 1 N N N 14.326 8.359  7.317  3.982  1.109  6.646   "H5'"  BDA 110 
BDA "H6'1" 1H6*   H 0 0 N N N 15.598 5.651  6.421  6.245  0.314  7.270   "H6'1" BDA 111 
BDA "H6'2" 2H6*   H 0 0 N N N 14.157 6.354  5.700  6.457  -0.365 5.638   "H6'2" BDA 112 
BDA "H6'3" 3H6*   H 0 0 N N N 14.112 5.766  7.371  6.316  1.395  5.857   "H6'3" BDA 113 
BDA "H7'1" 1H7*   H 0 0 N N N 16.940 7.555  11.130 0.382  -0.587 3.359   "H7'1" BDA 114 
BDA "H7'2" 2H7*   H 0 0 N N N 15.694 8.733  11.346 0.283  1.189  3.380   "H7'2" BDA 115 
BDA H9A    H9A    H 0 1 N N N 18.832 10.451 11.041 0.448  -1.803 1.258   H9A    BDA 116 
BDA H9B    H9B    H 0 1 N N N 16.595 8.227  13.781 0.212  2.454  1.309   H9B    BDA 117 
BDA "H1'"  "H1'"  H 0 1 N N N 9.038  13.698 21.150 4.823  1.059  -12.780 "H1'"  BDA 118 
BDA "H2'"  "H2'"  H 0 1 N N N 7.789  11.612 21.031 6.897  -0.086 -12.116 "H2'"  BDA 119 
BDA "H3'"  "H3'"  H 0 1 N N N 8.918  9.467  21.253 7.022  -1.301 -9.990  "H3'"  BDA 120 
BDA "HO8'" "'HO8" H 0 0 N N N 15.698 11.071 22.431 0.225  -1.734 -7.789  "HO8'" BDA 121 
BDA "H10'" "'H10" H 0 0 N N N 17.768 13.068 22.088 -2.549 -1.135 -8.620  "H10'" BDA 122 
BDA "HL'1" "1HL'" H 0 0 N N N 19.244 14.975 21.346 -3.351 1.802  -8.617  "HL'1" BDA 123 
BDA "HL'2" "2HL'" H 0 0 N N N 18.221 15.192 22.810 -4.420 0.386  -8.443  "HL'2" BDA 124 
BDA "H12'" "'H12" H 0 0 N N N 16.977 16.131 19.223 -4.887 1.200  -11.821 "H12'" BDA 125 
BDA "HK'1" "1HK'" H 0 0 N N N 20.108 17.804 20.241 -4.643 -2.601 -11.209 "HK'1" BDA 126 
BDA "HK'2" "2HK'" H 0 0 N N N 20.472 16.995 21.798 -5.292 -1.618 -9.875  "HK'2" BDA 127 
BDA "HK'3" "3HK'" H 0 0 N N N 20.198 18.741 21.742 -5.580 -1.129 -11.562 "HK'3" BDA 128 
BDA "HJ'1" "1HJ'" H 0 0 N N N 15.664 17.180 20.787 -2.576 2.488  -10.878 "HJ'1" BDA 129 
BDA "HJ'2" "2HJ'" H 0 0 N N N 16.055 16.868 22.449 -2.443 1.235  -12.132 "HJ'2" BDA 130 
BDA "H17'" "'H17" H 0 0 N N N 12.350 16.218 21.447 -0.136 1.264  -13.035 "H17'" BDA 131 
BDA "HI'1" "1HI'" H 0 0 N N N 10.485 7.746  20.630 6.505  -2.621 -7.231  "HI'1" BDA 132 
BDA "HI'2" "2HI'" H 0 0 N N N 10.014 7.807  22.353 6.568  -2.739 -9.005  "HI'2" BDA 133 
BDA "HI'3" "3HI'" H 0 0 N N N 11.562 7.086  21.876 7.125  -1.257 -8.192  "HI'3" BDA 134 
BDA H1D    "'H1*" H 0 1 N N N 18.076 11.400 21.033 -1.917 -1.900 -6.900  H1D    BDA 135 
BDA H2B    "1H2'" H 0 1 N N N 17.512 10.774 18.802 -2.141 -1.887 -4.420  H2B    BDA 136 
BDA H2D    "2H2'" H 0 1 N N N 19.167 10.209 19.197 -0.789 -0.860 -4.960  H2D    BDA 137 
BDA H3D    "'H3*" H 0 1 N N N 18.582 12.743 17.697 -2.163 1.151  -4.732  H3D    BDA 138 
BDA HNB    "1HN'" H 0 1 N N N 18.010 10.949 16.680 -2.574 1.031  -2.386  HNB    BDA 139 
BDA HND    "2HN'" H 0 1 N N N 19.434 10.073 17.009 -2.481 -0.613 -2.406  HND    BDA 140 
BDA H4D    "'H4*" H 0 1 N N N 20.909 12.961 17.547 -4.502 1.036  -4.022  H4D    BDA 141 
BDA HO4A   "'HO4" H 0 0 N N N 21.268 10.626 19.101 -5.471 -1.027 -3.793  HO4A   BDA 142 
BDA H5D    "'H5*" H 0 1 N N N 19.882 13.880 19.429 -4.003 0.818  -6.449  H5D    BDA 143 
BDA H6B    "1H6'" H 0 1 N N N 22.624 12.631 20.283 -6.355 0.812  -5.668  H6B    BDA 144 
BDA H6D    "2H6'" H 0 1 N N N 21.924 14.071 21.013 -6.156 -0.222 -7.102  H6D    BDA 145 
BDA H6E    "3H6'" H 0 1 N N N 22.489 14.110 19.341 -6.291 -0.957 -5.487  H6E    BDA 146 
BDA H7B    "1H7'" H 0 1 N N N 20.682 11.275 15.606 -0.233 -0.543 -3.198  H7B    BDA 147 
BDA H7D    "2H7'" H 0 1 N N N 19.511 12.525 15.400 -0.333 1.233  -3.176  H7D    BDA 148 
BDA "H9A'" "'H9A" H 0 0 N N N 20.000 11.631 12.958 -0.160 -1.808 -1.127  "H9A'" BDA 149 
BDA "H9B'" "'H9B" H 0 0 N N N 17.783 9.383  15.697 -0.392 2.449  -1.077  "H9B'" BDA 150 
# 
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 
BDA C1    C2     DOUB Y N 1   
BDA C1    C20    SING Y N 2   
BDA C1    H1     SING N N 3   
BDA C2    C3     SING Y N 4   
BDA C2    H2     SING N N 5   
BDA C3    C4     DOUB Y N 6   
BDA C3    H3     SING N N 7   
BDA C4    O4     SING N N 8   
BDA C4    C5     SING Y N 9   
BDA O4    C21    SING N N 10  
BDA C5    C6     SING N N 11  
BDA C5    C20    DOUB Y N 12  
BDA C6    O6     DOUB N N 13  
BDA C6    C7     SING N N 14  
BDA C7    C8     SING Y N 15  
BDA C7    C18    DOUB Y N 16  
BDA C8    O8     SING N N 17  
BDA C8    C9     DOUB Y N 18  
BDA O8    HO8    SING N N 19  
BDA C9    C10    SING N N 20  
BDA C9    C16    SING Y N 21  
BDA C10   O10    SING N N 22  
BDA C10   C11    SING N N 23  
BDA C10   H10    SING N N 24  
BDA O10   "C1'"  SING N N 25  
BDA C11   C12    SING N N 26  
BDA C11   H111   SING N N 27  
BDA C11   H112   SING N N 28  
BDA C12   O12    SING N N 29  
BDA C12   C13    SING N N 30  
BDA C12   C15    SING N N 31  
BDA O12   H12    SING N N 32  
BDA C13   O13    DOUB N N 33  
BDA C13   C14    SING N N 34  
BDA C14   H141   SING N N 35  
BDA C14   H142   SING N N 36  
BDA C14   H143   SING N N 37  
BDA C15   C16    SING N N 38  
BDA C15   H151   SING N N 39  
BDA C15   H152   SING N N 40  
BDA C16   C17    DOUB Y N 41  
BDA C17   O17    SING N N 42  
BDA C17   C18    SING Y N 43  
BDA O17   H17    SING N N 44  
BDA C18   C19    SING N N 45  
BDA C19   O19    DOUB N N 46  
BDA C19   C20    SING N N 47  
BDA C21   H211   SING N N 48  
BDA C21   H212   SING N N 49  
BDA C21   H213   SING N N 50  
BDA "C1'" "C2'"  SING N N 51  
BDA "C1'" "O5'"  SING N N 52  
BDA "C1'" H1B    SING N N 53  
BDA "C2'" "C3'"  SING N N 54  
BDA "C2'" "H2'1" SING N N 55  
BDA "C2'" "H2'2" SING N N 56  
BDA "C3'" "N3'"  SING N N 57  
BDA "C3'" "C4'"  SING N N 58  
BDA "C3'" H3B    SING N N 59  
BDA "N3'" "C7'"  SING N N 60  
BDA "N3'" "HN'1" SING N N 61  
BDA "N3'" "HN'2" SING N N 62  
BDA "C4'" "O4'"  SING N N 63  
BDA "C4'" "C5'"  SING N N 64  
BDA "C4'" "H4'"  SING N N 65  
BDA "O4'" "HO4'" SING N N 66  
BDA "C5'" "O5'"  SING N N 67  
BDA "C5'" "C6'"  SING N N 68  
BDA "C5'" "H5'"  SING N N 69  
BDA "C6'" "H6'1" SING N N 70  
BDA "C6'" "H6'2" SING N N 71  
BDA "C6'" "H6'3" SING N N 72  
BDA "C7'" "C8'"  SING N N 73  
BDA "C7'" "H7'1" SING N N 74  
BDA "C7'" "H7'2" SING N N 75  
BDA "C8'" C9A    DOUB Y N 76  
BDA "C8'" C9B    SING Y N 77  
BDA C9A   C1A    SING Y N 78  
BDA C9A   H9A    SING N N 79  
BDA C9B   C1C    DOUB Y N 80  
BDA C9B   H9B    SING N N 81  
BDA C1B   C2B    DOUB Y N 82  
BDA C1B   "CK'"  SING Y N 83  
BDA C1B   "H1'"  SING N N 84  
BDA C2B   C3B    SING Y N 85  
BDA C2B   "H2'"  SING N N 86  
BDA C3B   C4B    DOUB Y N 87  
BDA C3B   "H3'"  SING N N 88  
BDA C4B   O4B    SING N N 89  
BDA C4B   C5B    SING Y N 90  
BDA O4B   "CL'"  SING N N 91  
BDA C5B   C6B    SING N N 92  
BDA C5B   "CK'"  DOUB Y N 93  
BDA C6B   "O6'"  DOUB N N 94  
BDA C6B   C7B    SING N N 95  
BDA C7B   C8B    SING Y N 96  
BDA C7B   "CI'"  DOUB Y N 97  
BDA C8B   "O8'"  SING N N 98  
BDA C8B   "C9'"  DOUB Y N 99  
BDA "O8'" "HO8'" SING N N 100 
BDA "C9'" "CA'"  SING N N 101 
BDA "C9'" "CG'"  SING Y N 102 
BDA "CA'" "OA'"  SING N N 103 
BDA "CA'" "CB'"  SING N N 104 
BDA "CA'" "H10'" SING N N 105 
BDA "OA'" C1D    SING N N 106 
BDA "CB'" "CC'"  SING N N 107 
BDA "CB'" "HL'1" SING N N 108 
BDA "CB'" "HL'2" SING N N 109 
BDA "CC'" "OC'"  SING N N 110 
BDA "CC'" "CD'"  SING N N 111 
BDA "CC'" "CF'"  SING N N 112 
BDA "OC'" "H12'" SING N N 113 
BDA "CD'" "OD'"  DOUB N N 114 
BDA "CD'" "CE'"  SING N N 115 
BDA "CE'" "HK'1" SING N N 116 
BDA "CE'" "HK'2" SING N N 117 
BDA "CE'" "HK'3" SING N N 118 
BDA "CF'" "CG'"  SING N N 119 
BDA "CF'" "HJ'1" SING N N 120 
BDA "CF'" "HJ'2" SING N N 121 
BDA "CG'" "CH'"  DOUB Y N 122 
BDA "CH'" "OH'"  SING N N 123 
BDA "CH'" "CI'"  SING Y N 124 
BDA "OH'" "H17'" SING N N 125 
BDA "CI'" "CJ'"  SING N N 126 
BDA "CJ'" "OJ'"  DOUB N N 127 
BDA "CJ'" "CK'"  SING N N 128 
BDA "CL'" "HI'1" SING N N 129 
BDA "CL'" "HI'2" SING N N 130 
BDA "CL'" "HI'3" SING N N 131 
BDA C1D   C2D    SING N N 132 
BDA C1D   O5D    SING N N 133 
BDA C1D   H1D    SING N N 134 
BDA C2D   C3D    SING N N 135 
BDA C2D   H2B    SING N N 136 
BDA C2D   H2D    SING N N 137 
BDA C3D   N3D    SING N N 138 
BDA C3D   C4D    SING N N 139 
BDA C3D   H3D    SING N N 140 
BDA N3D   C7D    SING N N 141 
BDA N3D   HNB    SING N N 142 
BDA N3D   HND    SING N N 143 
BDA C4D   O4D    SING N N 144 
BDA C4D   C5D    SING N N 145 
BDA C4D   H4D    SING N N 146 
BDA O4D   HO4A   SING N N 147 
BDA C5D   O5D    SING N N 148 
BDA C5D   C6D    SING N N 149 
BDA C5D   H5D    SING N N 150 
BDA C6D   H6B    SING N N 151 
BDA C6D   H6D    SING N N 152 
BDA C6D   H6E    SING N N 153 
BDA C7D   C8D    SING N N 154 
BDA C7D   H7B    SING N N 155 
BDA C7D   H7D    SING N N 156 
BDA C8D   C1A    DOUB Y N 157 
BDA C8D   C1C    SING Y N 158 
BDA C1A   "H9A'" SING N N 159 
BDA C1C   "H9B'" SING N N 160 
# 
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 
BDA SMILES           ACDLabs              10.04 O=C2c1c(O)c%11c(c(O)c1C(=O)c3cccc(OC)c23)CC(O)(C(=O)C)CC%11OC4OC(C)C(O)C(C4)[NH2+]Cc5ccc(cc5)C[NH2+]C%10C(O)C(OC(OC9c8c(O)c7C(=O)c6c(OC)cccc6C(=O)c7c(O)c8CC(O)(C(=O)C)C9)C%10)C 
BDA InChI            InChI                1.02b 
;InChI=1/C62H64N2O20/c1-25-51(67)35(17-41(81-25)83-39-21-61(77,27(3)65)19-33-45(39)59(75)49-47(55(33)71)53(69)31-9-7-11-37(79-5)43(31)57(49)73)63-23-29-13-15-30(16-14-29)24-64-36-18-42(82-26(2)52(36)68)84-40-22-62(78,28(4)66)20-34-46(40)60(76)50-48(56(34)72)54(70)32-10-8-12-38(80-6)44(32)58(50)74/h7-16,25-26,35-36,39-42,51-52,63-64,67-68,71-72,75-78H,17-24H2,1-6H3/p+2/t25-,26-,35-,36-,39-,40-,41-,42-,51+,52+,61-,62-/m0/s1/fC62H66N2O20/h63-64H/q+2
;
BDA InChIKey         InChI                1.02b HTOLWQNKVYAHLB-XAQVKHSUDF 
BDA SMILES_CANONICAL CACTVS               3.341 
COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH2+]Cc6ccc(C[NH2+][C@H]7C[C@@H](O[C@@H](C)[C@H]7O)O[C@H]8C[C@@](O)(Cc9c(O)c%10C(=O)c%11cccc(OC)c%11C(=O)c%10c(O)c89)C(C)=O)cc6)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O 
BDA SMILES           CACTVS               3.341 
COc1cccc2C(=O)c3c(O)c4C[C](O)(C[CH](O[CH]5C[CH]([NH2+]Cc6ccc(C[NH2+][CH]7C[CH](O[CH](C)[CH]7O)O[CH]8C[C](O)(Cc9c(O)c%10C(=O)c%11cccc(OC)c%11C(=O)c%10c(O)c89)C(C)=O)cc6)[CH](O)[CH](C)O5)c4c(O)c3C(=O)c12)C(C)=O 
BDA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)C)O)[NH2+]Cc6ccc(cc6)C[NH2+][C@H]7C[C@@H](O[C@H]([C@H]7O)C)O[C@H]8C[C@@](Cc9c8c(c1c(c9O)C(=O)c2cccc(c2C1=O)OC)O)(C(=O)C)O)O 
BDA SMILES           "OpenEye OEToolkits" 1.5.0 CC1C(C(CC(O1)OC2CC(Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)C)O)[NH2+]Cc6ccc(cc6)C[NH2+]C7CC(OC(C7O)C)OC8CC(Cc9c8c(c1c(c9O)C(=O)c2cccc(c2C1=O)OC)O)(C(=O)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 
BDA "SYSTEMATIC NAME" ACDLabs              10.04 
;(2S,3S,4S,6R,2'S,3'S,4'S,6'R)-N,N'-(benzene-1,4-diyldimethanediyl)bis(6-{[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}-3-hydroxy-2-methyltetrahydro-2H-pyran-4-aminium) (non-preferred name)
;
BDA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;[(2S,3S,4S,6R)-6-[[(1S,3S)-3-ethanoyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyl-oxan-4-yl]-[[4-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-ethanoyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyl-oxan-4-yl]azaniumylmethyl]phenyl]methyl]azanium
;
# 
