data_BNR
# 
_chem_comp.id                                    BNR 
_chem_comp.name                                  BIS-DAUNORUBICIN 
_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                         WP652 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     2001-11-30 
_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                     BNR 
_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        1AMD 
_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 
BNR C1     C1     C 0 1 Y N N 22.688 17.196 14.014 1.902  2.542  15.494  C1     BNR 1   
BNR C2     C2     C 0 1 Y N N 21.314 17.381 14.019 3.236  2.385  15.834  C2     BNR 2   
BNR C3     C3     C 0 1 Y N N 20.472 16.316 14.300 4.049  1.533  15.113  C3     BNR 3   
BNR C4     C4     C 0 1 Y N N 21.001 15.049 14.541 3.539  0.820  14.032  C4     BNR 4   
BNR O4     O4     O 0 1 N N N 20.130 14.022 14.617 4.341  -0.015 13.327  O4     BNR 5   
BNR C5     C5     C 0 1 Y N N 22.395 14.871 14.598 2.197  0.974  13.674  C5     BNR 6   
BNR C6     C6     C 0 1 N N N 22.988 13.536 14.840 1.633  0.226  12.535  C6     BNR 7   
BNR O6     O6     O 0 1 N N N 22.252 12.557 15.031 2.245  -0.703 12.044  O6     BNR 8   
BNR C7     C7     C 0 1 Y N N 24.460 13.346 14.786 0.320  0.623  11.994  C7     BNR 9   
BNR C8     C8     C 0 1 Y N N 25.014 12.065 14.881 -0.116 0.151  10.759  C8     BNR 10  
BNR O8     O8     O 0 1 N N N 24.191 10.897 14.832 0.672  -0.687 10.042  O8     BNR 11  
BNR C9     C9     C 0 1 Y N N 26.395 11.882 14.862 -1.364 0.536  10.252  C9     BNR 12  
BNR C10    C10    C 0 1 N N S 26.958 10.453 14.977 -1.763 -0.010 8.905   C10    BNR 13  
BNR O10    O10    O 0 1 N N N 26.669 9.690  13.795 -1.405 -1.391 8.834   O10    BNR 14  
BNR C11    C11    C 0 1 N N N 28.479 10.319 15.214 -3.267 0.132  8.689   C11    BNR 15  
BNR C12    C12    C 0 1 N N S 29.264 11.391 14.427 -3.662 1.584  8.984   C12    BNR 16  
BNR O12    O12    O 0 1 N N N 29.186 11.181 13.015 -5.015 1.806  8.581   O12    BNR 17  
BNR C13    C13    C 0 1 N N N 30.735 11.263 14.847 -2.749 2.521  8.236   C13    BNR 18  
BNR O13    O13    O 0 1 N N N 31.098 11.696 15.952 -1.769 2.971  8.780   O13    BNR 19  
BNR C14    C14    C 0 1 N N N 31.705 10.445 14.006 -3.059 2.898  6.810   C14    BNR 20  
BNR C15    C15    C 0 1 N N N 28.770 12.808 14.813 -3.526 1.822  10.486  C15    BNR 21  
BNR C16    C16    C 0 1 Y N N 27.239 12.985 14.738 -2.170 1.380  10.974  C16    BNR 22  
BNR C17    C17    C 0 1 Y N N 26.690 14.256 14.553 -1.745 1.864  12.219  C17    BNR 23  
BNR O17    O17    O 0 1 N N N 27.581 15.360 14.372 -2.546 2.699  12.925  O17    BNR 24  
BNR C18    C18    C 0 1 Y N N 25.300 14.441 14.575 -0.506 1.494  12.734  C18    BNR 25  
BNR C19    C19    C 0 1 N N N 24.707 15.773 14.308 -0.048 1.999  14.041  C19    BNR 26  
BNR O19    O19    O 0 1 N N N 25.436 16.722 13.983 -0.829 2.540  14.800  O19    BNR 27  
BNR C20    C20    C 0 1 Y N N 23.239 15.956 14.335 1.373  1.841  14.418  C20    BNR 28  
BNR C21    C21    C 0 1 N N N 19.219 13.797 13.525 5.636  0.050  13.928  C21    BNR 29  
BNR "C1'"  C1*    C 0 1 N N R 26.420 8.293  14.030 -0.955 -1.634 7.500   "C1'"  BNR 30  
BNR "C2'"  C2*    C 0 1 N N N 25.853 7.629  12.766 -0.278 -3.005 7.432   "C2'"  BNR 31  
BNR "C3'"  C3*    C 0 1 N N S 26.981 7.040  11.932 0.230  -3.241 6.006   "C3'"  BNR 32  
BNR "O3'"  O3*    O 0 1 N N N 26.506 6.354  10.774 1.274  -2.311 5.709   "O3'"  BNR 33  
BNR "C4'"  C4*    C 0 1 N N S 27.835 6.126  12.794 -0.934 -3.039 5.030   "C4'"  BNR 34  
BNR "N4'"  N4*    N 1 1 N N N 27.088 4.967  13.290 -0.437 -3.111 3.650   "N4'"  BNR 35  
BNR "C5'"  C5*    C 0 1 N N S 28.509 6.943  13.890 -1.562 -1.666 5.279   "C5'"  BNR 36  
BNR "O5'"  O5*    O 0 1 N N N 27.480 7.554  14.701 -2.070 -1.603 6.610   "O5'"  BNR 37  
BNR "C6'"  C6*    C 0 1 N N N 29.446 6.055  14.758 -0.501 -0.580 5.088   "C6'"  BNR 38  
BNR "C7'"  C7*    C 0 1 N N N 27.754 3.706  13.013 -1.554 -2.919 2.716   "C7'"  BNR 39  
BNR "C8'"  C8*    C 0 1 Y N N 28.170 3.627  11.573 -1.044 -2.993 1.300   "C8'"  BNR 40  
BNR C1B    "'C1"  C 0 1 Y N N 26.330 17.405 6.021  -0.743 2.498  -15.834 C1B    BNR 41  
BNR C2B    "'C2"  C 0 1 Y N N 27.375 18.322 6.143  -1.985 2.361  -16.435 C2B    BNR 42  
BNR C3B    "'C3"  C 0 1 Y N N 28.671 17.945 5.811  -3.052 1.841  -15.732 C3B    BNR 43  
BNR C4B    "'C4"  C 0 1 Y N N 28.927 16.649 5.381  -2.896 1.446  -14.406 C4B    BNR 44  
BNR "O4'"  "'O4"  O 0 1 N N N 30.081 16.405 4.734  -3.947 0.935  -13.719 "O4'"  BNR 45  
BNR C5B    "'C5"  C 0 1 Y N N 27.914 15.685 5.436  -1.650 1.578  -13.788 C5B    BNR 46  
BNR C6B    "'C6"  C 0 1 N N N 28.237 14.253 5.318  -1.460 1.165  -12.384 C6B    BNR 47  
BNR "O6'"  "'O6"  O 0 1 N N N 29.422 13.893 5.280  -2.421 0.941  -11.673 "O6'"  BNR 48  
BNR C7B    "'C7"  C 0 1 Y N N 27.153 13.245 5.307  -0.091 1.026  -11.853 C7B    BNR 49  
BNR C8B    "'C8"  C 0 1 Y N N 27.464 11.896 5.178  0.144  0.376  -10.646 C8B    BNR 50  
BNR "O8'"  "'O8"  O 0 1 N N N 28.819 11.450 5.251  -0.895 -0.136 -9.943  "O8'"  BNR 51  
BNR "C9'"  "'C9"  C 0 1 Y N N 26.462 10.935 5.188  1.450  0.247  -10.151 "C9'"  BNR 52  
BNR "CA'"  "'C10" C 0 1 N N S 26.861 9.478  4.937  1.622  -0.463 -8.833  "CA'"  BNR 53  
BNR "OA'"  "'O10" O 0 1 N N N 27.614 9.082  6.117  0.775  -1.614 -8.804  "OA'"  BNR 54  
BNR "CB'"  "'C11" C 0 1 N N N 25.632 8.544  4.679  3.073  -0.901 -8.644  "CB'"  BNR 55  
BNR "CC'"  "'C12" C 0 1 N N S 24.610 8.810  5.823  3.978  0.311  -8.891  "CC'"  BNR 56  
BNR "OC'"  "'O12" O 0 1 N N N 25.276 8.779  7.092  5.319  -0.002 -8.510  "OC'"  BNR 57  
BNR "CD'"  "'C13" C 0 1 N N N 23.522 7.733  5.909  3.484  1.486  -8.088  "CD'"  BNR 58  
BNR "OD'"  "'O13" O 0 1 N N N 22.876 7.422  4.898  2.749  2.299  -8.596  "OD'"  BNR 59  
BNR "CE'"  "'C14" C 0 1 N N N 23.356 6.920  7.212  3.906  1.647  -6.650  "CE'"  BNR 60  
BNR "CF'"  "'C15" C 0 1 N N N 24.020 10.229 5.602  3.932  0.648  -10.380 "CF'"  BNR 61  
BNR "CG'"  "'C16" C 0 1 Y N N 25.132 11.308 5.427  2.507  0.762  -10.856 "CG'"  BNR 62  
BNR "CH'"  "'C17" C 0 1 Y N N 24.809 12.663 5.513  2.286  1.423  -12.073 "CH'"  BNR 63  
BNR "OH'"  "'O17" O 0 1 N N N 23.422 13.022 5.530  3.336  1.932  -12.763 "OH'"  BNR 64  
BNR "CI'"  "'C18" C 0 1 Y N N 25.821 13.637 5.465  0.995  1.559  -12.577 "CI'"  BNR 65  
BNR "CJ'"  "'C19" C 0 1 N N N 25.512 15.069 5.683  0.752  2.251  -13.856 "CJ'"  BNR 66  
BNR "OJ'"  "'O19" O 0 1 N N N 24.344 15.426 5.895  1.623  2.928  -14.366 "OJ'"  BNR 67  
BNR "CK'"  "'C20" C 0 1 Y N N 26.599 16.075 5.695  -0.566 2.110  -14.512 "CK'"  BNR 68  
BNR "CL'"  "'C21" C 0 1 N N N 31.326 16.574 5.415  -5.062 0.928  -14.613 "CL'"  BNR 69  
BNR C1D    "'C1*" C 0 1 N N R 28.815 8.302  5.945  0.266  -1.718 -7.473  C1D    BNR 70  
BNR C2D    "'C2*" C 0 1 N N N 29.572 8.072  7.287  -0.820 -2.795 -7.428  C2D    BNR 71  
BNR C3D    "'C3*" C 0 1 N N S 28.748 7.089  8.126  -1.382 -2.877 -6.004  C3D    BNR 72  
BNR O3D    "'O3*" O 0 1 N N N 29.326 6.766  9.392  -2.067 -1.665 -5.685  O3D    BNR 73  
BNR C4D    "'C4*" C 0 1 N N S 28.448 5.811  7.324  -0.218 -3.082 -5.028  C4D    BNR 74  
BNR N4D    "'N4*" N 1 1 N N N 29.607 4.942  7.093  -0.716 -3.010 -3.648  N4D    BNR 75  
BNR C5D    "'C5*" C 0 1 N N S 27.680 6.158  6.053  0.823  -1.985 -5.254  C5D    BNR 76  
BNR O5D    "'O5*" O 0 1 N N N 28.496 7.058  5.267  1.327  -2.065 -6.586  O5D    BNR 77  
BNR C6D    "'C6*" C 0 1 N N N 27.281 4.877  5.251  0.171  -0.618 -5.038  C6D    BNR 78  
BNR C7D    "'C7*" C 0 1 N N N 29.355 3.550  7.484  0.401  -3.202 -2.713  C7D    BNR 79  
BNR C8D    "'C8*" C 0 1 Y N N 28.923 3.527  8.925  -0.109 -3.128 -1.298  C8D    BNR 80  
BNR C9A    C9A    C 0 1 Y N N 29.510 3.766  11.235 -1.007 -4.207 0.641   C9A    BNR 81  
BNR C9B    C9B    C 0 1 Y N N 27.201 3.531  10.585 -0.619 -1.845 0.657   C9B    BNR 82  
BNR C1A    "'C9A" C 0 1 Y N N 29.855 3.830  9.898  -0.539 -4.275 -0.657  C1A    BNR 83  
BNR C1C    "'C9B" C 0 1 Y N N 27.585 3.346  9.266  -0.148 -1.913 -0.639  C1C    BNR 84  
BNR H1     H1     H 0 1 N N N 23.312 18.017 13.753 1.274  3.210  16.065  H1     BNR 85  
BNR H2     H2     H 0 1 N N N 20.895 18.339 13.805 3.644  2.932  16.671  H2     BNR 86  
BNR H3     H3     H 0 1 N N N 19.415 16.482 14.329 5.087  1.420  15.390  H3     BNR 87  
BNR HO8    HO8    H 0 1 N N N 23.732 10.852 15.673 1.281  -0.133 9.535   HO8    BNR 88  
BNR H10    H10    H 0 1 N N N 26.377 10.042 15.805 -1.234 0.537  8.125   H10    BNR 89  
BNR H111   1H11   H 0 0 N N N 28.770 10.256 16.262 -3.800 -0.537 9.364   H111   BNR 90  
BNR H112   2H11   H 0 0 N N N 28.752 9.343  14.810 -3.515 -0.113 7.656   H112   BNR 91  
BNR H12    H12    H 0 1 N N N 29.328 12.033 12.594 -5.225 2.724  8.802   H12    BNR 92  
BNR H141   1H14   H 0 0 N N N 31.746 10.860 13.000 -2.293 3.578  6.440   H141   BNR 93  
BNR H142   2H14   H 0 0 N N N 31.363 9.411  13.968 -3.077 1.999  6.193   H142   BNR 94  
BNR H143   3H14   H 0 0 N N N 32.692 10.484 14.466 -4.032 3.387  6.767   H143   BNR 95  
BNR H151   1H15   H 0 0 N N N 29.065 12.964 15.857 -4.297 1.257  11.010  H151   BNR 96  
BNR H152   2H15   H 0 0 N N N 29.232 13.572 14.176 -3.655 2.884  10.695  H152   BNR 97  
BNR H17    H17    H 0 1 N N N 27.280 15.859 13.612 -2.320 3.600  12.654  H17    BNR 98  
BNR H211   1H21   H 0 0 N N N 19.767 13.699 12.589 6.319  -0.608 13.393  H211   BNR 99  
BNR H212   2H21   H 0 0 N N N 18.524 14.631 13.429 6.007  1.074  13.881  H212   BNR 100 
BNR H213   3H21   H 0 0 N N N 18.658 12.882 13.706 5.570  -0.263 14.970  H213   BNR 101 
BNR "H1'"  H1*    H 0 1 N N N 25.608 8.279  14.736 -0.241 -0.862 7.212   "H1'"  BNR 102 
BNR "H2'1" 1H2*   H 0 0 N N N 25.448 8.398  12.130 0.560  -3.031 8.128   "H2'1" BNR 103 
BNR "H2'2" 2H2*   H 0 0 N N N 25.035 6.940  13.008 -0.997 -3.780 7.696   "H2'2" BNR 104 
BNR "H3'"  H3*    H 0 1 N N N 27.641 7.824  11.566 0.610  -4.258 5.917   "H3'"  BNR 105 
BNR "HO3'" *HO3   H 0 0 N N N 27.245 6.360  10.168 1.978  -2.466 6.354   "HO3'" BNR 106 
BNR "H4'"  H4*    H 0 1 N N N 28.650 5.813  12.168 -1.681 -3.816 5.189   "H4'"  BNR 107 
BNR "HN'1" 1HN*   H 0 0 N N N 26.161 4.921  12.819 0.252  -2.390 3.502   "HN'1" BNR 108 
BNR "HN'2" 2HN*   H 0 0 N N N 26.912 5.055  14.311 -0.017 -4.015 3.490   "HN'2" BNR 109 
BNR "H5'"  H5*    H 0 1 N N N 29.103 7.700  13.350 -2.376 -1.506 4.572   "H5'"  BNR 110 
BNR "H6'1" 1H6*   H 0 0 N N N 28.879 5.283  15.285 -0.123 -0.618 4.066   "H6'1" BNR 111 
BNR "H6'2" 2H6*   H 0 0 N N N 29.973 6.645  15.508 -0.945 0.397  5.275   "H6'2" BNR 112 
BNR "H6'3" 3H6*   H 0 0 N N N 30.187 5.544  14.140 0.319  -0.746 5.786   "H6'3" BNR 113 
BNR "H7'1" 1H7*   H 0 0 N N N 27.055 2.891  13.112 -2.299 -3.698 2.875   "H7'1" BNR 114 
BNR "H7'2" 2H7*   H 0 0 N N N 28.622 3.519  13.632 -2.007 -1.942 2.888   "H7'2" BNR 115 
BNR H1B    "'H1"  H 0 1 N N N 25.318 17.721 6.171  0.084  2.907  -16.393 H1B    BNR 116 
BNR "H2'"  "'H2"  H 0 1 N N N 27.210 19.317 6.499  -2.118 2.664  -17.463 "H2'"  BNR 117 
BNR H3B    "'H3"  H 0 1 N N N 29.484 18.639 5.885  -4.014 1.740  -16.212 H3B    BNR 118 
BNR "HO8'" "'HO8" H 0 0 N N N 29.046 11.445 6.185  -0.984 -1.062 -10.210 "HO8'" BNR 119 
BNR "H10'" "'H10" H 0 0 N N N 27.540 9.516  4.077  1.342  0.209  -8.022  "H10'" BNR 120 
BNR "HL'1" "1HL'" H 0 0 N N N 25.179 8.662  3.685  3.217  -1.266 -7.627  "HL'1" BNR 121 
BNR "HL'2" "2HL'" H 0 0 N N N 25.953 7.508  4.654  3.314  -1.690 -9.356  "HL'2" BNR 122 
BNR "H12'" "'H12" H 0 0 N N N 24.989 9.545  7.596  5.851  0.786  -8.682  "H12'" BNR 123 
BNR "HK'1" "1HK'" H 0 0 N N N 23.144 7.589  8.048  3.452  2.548  -6.237  "HK'1" BNR 124 
BNR "HK'2" "2HK'" H 0 0 N N N 24.289 6.398  7.437  3.580  0.780  -6.076  "HK'2" BNR 125 
BNR "HK'3" "3HK'" H 0 0 N N N 22.557 6.187  7.122  4.992  1.731  -6.598  "HK'3" BNR 126 
BNR "HJ'1" "1HJ'" H 0 0 N N N 23.400 10.236 4.705  4.444  1.596  -10.549 "HJ'1" BNR 127 
BNR "HJ'2" "2HJ'" H 0 0 N N N 23.360 10.481 6.443  4.437  -0.136 -10.942 "HJ'2" BNR 128 
BNR "H17'" "'H17" H 0 0 N N N 23.266 13.466 6.365  3.644  1.235  -13.358 "H17'" BNR 129 
BNR "HI'1" "1HI'" H 0 0 N N N 31.395 15.840 6.214  -5.935 0.524  -14.103 "HI'1" BNR 130 
BNR "HI'2" "2HI'" H 0 0 N N N 31.403 17.584 5.819  -5.271 1.947  -14.940 "HI'2" BNR 131 
BNR "HI'3" "3HI'" H 0 0 N N N 32.139 16.407 4.710  -4.828 0.310  -15.480 "HI'3" BNR 132 
BNR H1D    "'H1*" H 0 1 N N N 29.515 8.884  5.363  -0.159 -0.761 -7.172  H1D    BNR 133 
BNR H2B    "1H2'" H 0 1 N N N 29.709 9.012  7.834  -0.391 -3.758 -7.706  H2B    BNR 134 
BNR H2D    "2H2'" H 0 1 N N N 30.582 7.686  7.113  -1.619 -2.536 -8.121  H2D    BNR 135 
BNR H3D    "'H3*" H 0 1 N N N 27.784 7.551  8.350  -2.073 -3.718 -5.931  H3D    BNR 136 
BNR HO3A   "'HO3" H 0 0 N N N 28.582 6.597  9.969  -2.790 -1.576 -6.322  HO3A   BNR 137 
BNR H4D    "'H4*" H 0 1 N N N 27.748 5.265  7.926  0.235  -4.058 -5.201  H4D    BNR 138 
BNR HNB    "1HN'" H 0 1 N N N 30.404 5.290  7.664  -1.405 -3.732 -3.500  HNB    BNR 139 
BNR HND    "2HN'" H 0 1 N N N 29.904 4.983  6.097  -1.136 -2.107 -3.488  HND    BNR 140 
BNR H5D    "'H5*" H 0 1 N N N 26.796 6.697  6.434  1.644  -2.111 -4.548  H5D    BNR 141 
BNR H6B    "1H6'" H 0 1 N N N 28.161 4.323  4.916  -0.652 -0.493 -5.741  H6B    BNR 142 
BNR H6D    "2H6'" H 0 1 N N N 26.694 5.116  4.364  -0.206 -0.553 -4.018  H6D    BNR 143 
BNR H6E    "3H6'" H 0 1 N N N 26.694 4.191  5.868  0.910  0.166  -5.202  H6E    BNR 144 
BNR H7B    "1H7'" H 0 1 N N N 30.278 2.984  7.458  1.145  -2.422 -2.872  H7B    BNR 145 
BNR H7D    "2H7'" H 0 1 N N N 28.609 3.027  6.900  0.854  -4.178 -2.886  H7D    BNR 146 
BNR H9A    H9A    H 0 1 N N N 30.261 3.877  11.992 -1.343 -5.104 1.142   H9A    BNR 147 
BNR H9B    H9B    H 0 1 N N N 26.189 3.718  10.847 -0.650 -0.895 1.171   H9B    BNR 148 
BNR "H9A'" "'H9A" H 0 0 N N N 30.790 4.176  9.563  -0.509 -5.224 -1.171  "H9A'" BNR 149 
BNR "H9B'" "'H9B" H 0 0 N N N 26.854 3.090  8.524  0.187  -1.017 -1.140  "H9B'" BNR 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 
BNR C1    C2     DOUB Y N 1   
BNR C1    C20    SING Y N 2   
BNR C1    H1     SING N N 3   
BNR C2    C3     SING Y N 4   
BNR C2    H2     SING N N 5   
BNR C3    C4     DOUB Y N 6   
BNR C3    H3     SING N N 7   
BNR C4    O4     SING N N 8   
BNR C4    C5     SING Y N 9   
BNR O4    C21    SING N N 10  
BNR C5    C6     SING N N 11  
BNR C5    C20    DOUB Y N 12  
BNR C6    O6     DOUB N N 13  
BNR C6    C7     SING N N 14  
BNR C7    C8     SING Y N 15  
BNR C7    C18    DOUB Y N 16  
BNR C8    O8     SING N N 17  
BNR C8    C9     DOUB Y N 18  
BNR O8    HO8    SING N N 19  
BNR C9    C10    SING N N 20  
BNR C9    C16    SING Y N 21  
BNR C10   O10    SING N N 22  
BNR C10   C11    SING N N 23  
BNR C10   H10    SING N N 24  
BNR O10   "C1'"  SING N N 25  
BNR C11   C12    SING N N 26  
BNR C11   H111   SING N N 27  
BNR C11   H112   SING N N 28  
BNR C12   O12    SING N N 29  
BNR C12   C13    SING N N 30  
BNR C12   C15    SING N N 31  
BNR O12   H12    SING N N 32  
BNR C13   O13    DOUB N N 33  
BNR C13   C14    SING N N 34  
BNR C14   H141   SING N N 35  
BNR C14   H142   SING N N 36  
BNR C14   H143   SING N N 37  
BNR C15   C16    SING N N 38  
BNR C15   H151   SING N N 39  
BNR C15   H152   SING N N 40  
BNR C16   C17    DOUB Y N 41  
BNR C17   O17    SING N N 42  
BNR C17   C18    SING Y N 43  
BNR O17   H17    SING N N 44  
BNR C18   C19    SING N N 45  
BNR C19   O19    DOUB N N 46  
BNR C19   C20    SING N N 47  
BNR C21   H211   SING N N 48  
BNR C21   H212   SING N N 49  
BNR C21   H213   SING N N 50  
BNR "C1'" "C2'"  SING N N 51  
BNR "C1'" "O5'"  SING N N 52  
BNR "C1'" "H1'"  SING N N 53  
BNR "C2'" "C3'"  SING N N 54  
BNR "C2'" "H2'1" SING N N 55  
BNR "C2'" "H2'2" SING N N 56  
BNR "C3'" "O3'"  SING N N 57  
BNR "C3'" "C4'"  SING N N 58  
BNR "C3'" "H3'"  SING N N 59  
BNR "O3'" "HO3'" SING N N 60  
BNR "C4'" "N4'"  SING N N 61  
BNR "C4'" "C5'"  SING N N 62  
BNR "C4'" "H4'"  SING N N 63  
BNR "N4'" "C7'"  SING N N 64  
BNR "N4'" "HN'1" SING N N 65  
BNR "N4'" "HN'2" SING N N 66  
BNR "C5'" "O5'"  SING N N 67  
BNR "C5'" "C6'"  SING N N 68  
BNR "C5'" "H5'"  SING N N 69  
BNR "C6'" "H6'1" SING N N 70  
BNR "C6'" "H6'2" SING N N 71  
BNR "C6'" "H6'3" SING N N 72  
BNR "C7'" "C8'"  SING N N 73  
BNR "C7'" "H7'1" SING N N 74  
BNR "C7'" "H7'2" SING N N 75  
BNR "C8'" C9A    DOUB Y N 76  
BNR "C8'" C9B    SING Y N 77  
BNR C1B   C2B    DOUB Y N 78  
BNR C1B   "CK'"  SING Y N 79  
BNR C1B   H1B    SING N N 80  
BNR C2B   C3B    SING Y N 81  
BNR C2B   "H2'"  SING N N 82  
BNR C3B   C4B    DOUB Y N 83  
BNR C3B   H3B    SING N N 84  
BNR C4B   "O4'"  SING N N 85  
BNR C4B   C5B    SING Y N 86  
BNR "O4'" "CL'"  SING N N 87  
BNR C5B   C6B    SING N N 88  
BNR C5B   "CK'"  DOUB Y N 89  
BNR C6B   "O6'"  DOUB N N 90  
BNR C6B   C7B    SING N N 91  
BNR C7B   C8B    SING Y N 92  
BNR C7B   "CI'"  DOUB Y N 93  
BNR C8B   "O8'"  SING N N 94  
BNR C8B   "C9'"  DOUB Y N 95  
BNR "O8'" "HO8'" SING N N 96  
BNR "C9'" "CA'"  SING N N 97  
BNR "C9'" "CG'"  SING Y N 98  
BNR "CA'" "OA'"  SING N N 99  
BNR "CA'" "CB'"  SING N N 100 
BNR "CA'" "H10'" SING N N 101 
BNR "OA'" C1D    SING N N 102 
BNR "CB'" "CC'"  SING N N 103 
BNR "CB'" "HL'1" SING N N 104 
BNR "CB'" "HL'2" SING N N 105 
BNR "CC'" "OC'"  SING N N 106 
BNR "CC'" "CD'"  SING N N 107 
BNR "CC'" "CF'"  SING N N 108 
BNR "OC'" "H12'" SING N N 109 
BNR "CD'" "OD'"  DOUB N N 110 
BNR "CD'" "CE'"  SING N N 111 
BNR "CE'" "HK'1" SING N N 112 
BNR "CE'" "HK'2" SING N N 113 
BNR "CE'" "HK'3" SING N N 114 
BNR "CF'" "CG'"  SING N N 115 
BNR "CF'" "HJ'1" SING N N 116 
BNR "CF'" "HJ'2" SING N N 117 
BNR "CG'" "CH'"  DOUB Y N 118 
BNR "CH'" "OH'"  SING N N 119 
BNR "CH'" "CI'"  SING Y N 120 
BNR "OH'" "H17'" SING N N 121 
BNR "CI'" "CJ'"  SING N N 122 
BNR "CJ'" "OJ'"  DOUB N N 123 
BNR "CJ'" "CK'"  SING N N 124 
BNR "CL'" "HI'1" SING N N 125 
BNR "CL'" "HI'2" SING N N 126 
BNR "CL'" "HI'3" SING N N 127 
BNR C1D   C2D    SING N N 128 
BNR C1D   O5D    SING N N 129 
BNR C1D   H1D    SING N N 130 
BNR C2D   C3D    SING N N 131 
BNR C2D   H2B    SING N N 132 
BNR C2D   H2D    SING N N 133 
BNR C3D   O3D    SING N N 134 
BNR C3D   C4D    SING N N 135 
BNR C3D   H3D    SING N N 136 
BNR O3D   HO3A   SING N N 137 
BNR C4D   N4D    SING N N 138 
BNR C4D   C5D    SING N N 139 
BNR C4D   H4D    SING N N 140 
BNR N4D   C7D    SING N N 141 
BNR N4D   HNB    SING N N 142 
BNR N4D   HND    SING N N 143 
BNR C5D   O5D    SING N N 144 
BNR C5D   C6D    SING N N 145 
BNR C5D   H5D    SING N N 146 
BNR C6D   H6B    SING N N 147 
BNR C6D   H6D    SING N N 148 
BNR C6D   H6E    SING N N 149 
BNR C7D   C8D    SING N N 150 
BNR C7D   H7B    SING N N 151 
BNR C7D   H7D    SING N N 152 
BNR C8D   C1A    DOUB Y N 153 
BNR C8D   C1C    SING Y N 154 
BNR C9A   C1A    SING Y N 155 
BNR C9A   H9A    SING N N 156 
BNR C9B   C1C    DOUB Y N 157 
BNR C9B   H9B    SING N N 158 
BNR C1A   "H9A'" SING N N 159 
BNR 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 
BNR 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(C(O)C4)[NH2+]Cc5ccc(cc5)C[NH2+]C%10C(OC(OC9c8c(O)c7C(=O)c6c(OC)cccc6C(=O)c7c(O)c8CC(O)(C(=O)C)C9)CC%10O)C 
BNR InChI            InChI                1.02b 
;InChI=1/C62H64N2O20/c1-25-51(35(67)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)24-64-52-26(2)82-42(18-36(52)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
;
BNR InChIKey         InChI                1.02b CRXRBKHVHUKITD-XAQVKHSUDY 
BNR SMILES_CANONICAL CACTVS               3.341 
COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](O)[C@H]([NH2+]Cc6ccc(C[NH2+][C@H]7[C@@H](O)C[C@@H](O[C@H]7C)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](C)O5)c4c(O)c3C(=O)c12)C(C)=O 
BNR SMILES           CACTVS               3.341 
COc1cccc2C(=O)c3c(O)c4C[C](O)(C[CH](O[CH]5C[CH](O)[CH]([NH2+]Cc6ccc(C[NH2+][CH]7[CH](O)C[CH](O[CH]7C)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](C)O5)c4c(O)c3C(=O)c12)C(C)=O 
BNR 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)O)[NH2+]Cc6ccc(cc6)C[NH2+][C@@H]7[C@@H](O[C@H](C[C@@H]7O)O[C@H]8C[C@@](Cc9c8c(c1c(c9O)C(=O)c2cccc(c2C1=O)OC)O)(C(=O)C)O)C 
BNR 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)O)[NH2+]Cc6ccc(cc6)C[NH2+]C7C(OC(CC7O)OC8CC(Cc9c8c(c1c(c9O)C(=O)c2cccc(c2C1=O)OC)O)(C(=O)C)O)C 
# 
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 
BNR "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}-4-hydroxy-2-methyltetrahydro-2H-pyran-3-aminium) (non-preferred name)
;
BNR "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]-4-hydroxy-2-methyl-oxan-3-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]-4-hydroxy-2-methyl-oxan-3-yl]azaniumylmethyl]phenyl]methyl]azanium
;
# 
