data_BMY
# 
_chem_comp.id                                    BMY 
_chem_comp.name                                  BALHIMYCIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C66 H75 Cl2 N9 O25" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-01-05 
_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                        1465.253 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BMY 
_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        ? 
_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 
BMY C1     C1     C  0 1 N N N 20.467 25.413 24.873 11.682 -4.198  -11.551 C1     BMY 1   
BMY N2     N2     N  0 1 N N N 20.706 25.475 26.367 12.566 -4.505  -10.397 N2     BMY 2   
BMY C3     C3     C  0 1 N N R 19.538 26.025 27.091 11.970 -4.183  -9.070  C3     BMY 3   
BMY C4     C4     C  0 1 N N N 18.375 25.092 26.798 12.978 -4.479  -7.969  C4     BMY 4   
BMY O5     O5     O  0 1 N N N 18.497 23.908 27.080 14.188 -4.319  -8.115  O5     BMY 5   
BMY C6     C6     C  0 1 N N N 19.908 25.861 28.578 11.555 -2.706  -9.031  C6     BMY 6   
BMY C7     C7     C  0 1 N N N 18.805 25.930 29.579 12.677 -1.680  -9.288  C7     BMY 7   
BMY C8     C8     C  0 1 N N N 19.254 25.568 30.951 13.371 -1.901  -10.633 C8     BMY 8   
BMY C9     C9     C  0 1 N N N 18.266 27.236 29.649 13.709 -1.750  -8.158  C9     BMY 9   
BMY N10    N10    N  0 1 N N N 17.298 25.639 26.242 12.371 -4.949  -6.814  N10    BMY 10  
BMY CL1    CL1    CL 0 0 N N N 11.593 27.081 22.922 9.628  -7.723  -1.397  CL1    BMY 11  
BMY CL2    CL2    CL 0 0 N N N 14.736 34.367 24.255 3.715  -2.573  -7.295  CL2    BMY 12  
BMY C11    C11    C  0 1 N N R 16.164 24.808 25.937 13.117 -5.308  -5.632  C11    BMY 13  
BMY C12    C12    C  0 1 N N N 14.857 25.200 26.658 12.810 -4.391  -4.437  C12    BMY 14  
BMY O13    O13    O  0 1 N N N 13.948 24.359 26.692 13.340 -4.586  -3.342  O13    BMY 15  
BMY C14    C14    C  0 1 N N R 15.934 24.615 24.402 12.977 -6.807  -5.272  C14    BMY 16  
BMY O15    O15    O  0 1 N N N 17.180 24.316 23.813 13.404 -7.619  -6.365  O15    BMY 17  
BMY C16    C16    C  0 1 Y N N 15.303 25.830 23.754 11.574 -7.201  -4.860  C16    BMY 18  
BMY C17    C17    C  0 1 Y N N 13.922 25.861 23.596 11.272 -7.365  -3.498  C17    BMY 19  
BMY C18    C18    C  0 1 Y N N 16.054 26.940 23.378 10.542 -7.321  -5.803  C18    BMY 20  
BMY C19    C19    C  0 1 Y N N 13.309 26.999 23.092 9.956  -7.548  -3.079  C19    BMY 21  
BMY C20    C20    C  0 1 Y N N 15.448 28.073 22.879 9.222  -7.478  -5.390  C20    BMY 22  
BMY C21    C21    C  0 1 Y N N 14.063 28.110 22.753 8.934  -7.530  -4.026  C21    BMY 23  
BMY O22    O22    O  0 1 N N N 13.459 29.295 22.316 7.624  -7.476  -3.597  O22    BMY 24  
BMY N24    N24    N  0 1 N N N 14.788 26.414 27.196 11.961 -3.331  -4.712  N24    BMY 25  
BMY C25    C25    C  0 1 N N S 13.724 26.786 28.119 11.640 -2.284  -3.754  C25    BMY 26  
BMY C26    C26    C  0 1 N N N 12.819 27.914 27.619 10.410 -2.709  -2.953  C26    BMY 27  
BMY O27    O27    O  0 1 N N N 11.604 27.746 27.522 10.539 -3.350  -1.909  O27    BMY 28  
BMY C28    C28    C  0 1 N N N 14.286 27.179 29.486 11.524 -0.925  -4.432  C28    BMY 29  
BMY C29    C29    C  0 1 N N N 14.850 26.045 30.289 11.314 0.195   -3.438  C29    BMY 30  
BMY O30    O30    O  0 1 N N N 15.180 24.989 29.796 11.225 0.033   -2.225  O30    BMY 31  
BMY N31    N31    N  0 1 N N N 14.965 26.296 31.584 11.233 1.426   -4.054  N31    BMY 32  
BMY N32    N32    N  0 1 N N N 13.419 29.113 27.398 9.189  -2.384  -3.525  N32    BMY 33  
BMY C33    C33    C  0 1 N N R 12.615 30.292 27.101 7.906  -2.597  -2.853  C33    BMY 34  
BMY C34    C34    C  0 1 N N N 13.095 31.484 27.948 7.134  -1.287  -2.981  C34    BMY 35  
BMY O35    O35    O  0 1 N N N 14.268 31.851 27.931 7.247  -0.535  -3.948  O35    BMY 36  
BMY C36    C36    C  0 1 Y N N 12.662 30.700 25.627 7.165  -3.798  -3.424  C36    BMY 37  
BMY C37    C37    C  0 1 Y N N 12.250 31.978 25.238 5.980  -3.695  -4.170  C37    BMY 38  
BMY C38    C38    C  0 1 Y N N 13.078 29.799 24.677 7.681  -5.079  -3.194  C38    BMY 39  
BMY C39    C39    C  0 1 Y N N 12.285 32.331 23.897 5.311  -4.842  -4.636  C39    BMY 40  
BMY C40    C40    C  0 1 Y N N 13.055 30.151 23.310 7.062  -6.218  -3.734  C40    BMY 41  
BMY C41    C41    C  0 1 Y N N 12.635 31.405 22.911 5.862  -6.107  -4.434  C41    BMY 42  
BMY O42    O42    O  0 1 N N N 12.669 31.749 21.580 5.246  -7.217  -4.923  O42    BMY 43  
BMY N43    N43    N  0 1 N N N 12.144 32.136 28.620 6.217  -1.116  -1.948  N43    BMY 44  
BMY C44    C44    C  0 1 N N R 12.409 33.461 29.163 5.096  -0.192  -2.058  C44    BMY 45  
BMY C45    C45    C  0 1 N N N 11.109 34.269 29.031 3.981  -0.702  -1.142  C45    BMY 46  
BMY O46    O46    O  0 1 N N N 10.020 33.670 29.101 4.239  -1.313  -0.100  O46    BMY 47  
BMY C47    C47    C  0 1 Y N N 12.800 33.522 30.650 5.439  1.242   -1.721  C47    BMY 48  
BMY C48    C48    C  0 1 Y N N 13.946 34.213 31.008 5.088  2.253   -2.629  C48    BMY 49  
BMY C49    C49    C  0 1 Y N N 11.942 33.064 31.640 5.965  1.611   -0.479  C49    BMY 50  
BMY C50    C50    C  0 1 Y N N 14.224 34.530 32.344 5.127  3.611   -2.275  C50    BMY 51  
BMY C51    C51    C  0 1 Y N N 12.224 33.329 32.970 6.086  2.961   -0.141  C51    BMY 52  
BMY C52    C52    C  0 1 Y N N 13.337 34.080 33.329 5.653  3.953   -1.024  C52    BMY 53  
BMY O53    O53    O  0 1 N N N 13.594 34.404 34.625 5.734  5.257   -0.627  O53    BMY 54  
BMY N54    N54    N  0 1 N N N 11.168 35.592 28.893 2.675  -0.421  -1.486  N54    BMY 55  
BMY C55    C55    C  0 1 N N S 12.366 36.415 28.860 2.149  0.299   -2.653  C55    BMY 56  
BMY C56    C56    C  0 1 N N N 12.544 37.056 30.238 1.734  1.673   -2.137  C56    BMY 57  
BMY O57    O57    O  0 1 N N N 11.586 37.309 30.972 1.206  1.843   -1.040  O57    BMY 58  
BMY C58    C58    C  0 1 N N R 12.281 37.394 27.680 1.029  -0.486  -3.360  C58    BMY 59  
BMY O59    O59    O  0 1 N N N 11.117 38.192 27.936 -0.026 -0.775  -2.447  O59    BMY 60  
BMY C60    C60    C  0 1 Y N N 12.180 36.560 26.405 1.630  -1.744  -3.974  C60    BMY 61  
BMY C61    C61    C  0 1 Y N N 10.946 36.172 25.873 1.792  -2.917  -3.219  C61    BMY 62  
BMY C62    C62    C  0 1 Y N N 13.344 36.021 25.879 2.200  -1.679  -5.256  C62    BMY 63  
BMY C63    C63    C  0 1 Y N N 10.883 35.215 24.872 2.586  -3.961  -3.692  C63    BMY 64  
BMY C64    C64    C  0 1 Y N N 13.274 35.057 24.874 2.985  -2.726  -5.739  C64    BMY 65  
BMY C65    C65    C  0 1 Y N N 12.043 34.624 24.404 3.223  -3.834  -4.926  C65    BMY 66  
BMY O66    O66    O  0 1 N N N 11.959 33.613 23.447 4.125  -4.785  -5.351  O66    BMY 67  
BMY N68    N68    N  0 1 N N N 13.809 37.223 30.626 2.072  2.690   -3.025  N68    BMY 68  
BMY C69    C69    C  0 1 N N S 14.104 37.459 32.031 2.156  4.087   -2.626  C69    BMY 69  
BMY C70    C70    C  0 1 N N N 14.075 38.957 32.415 0.757  4.603   -2.764  C70    BMY 70  
BMY O71    O71    O  0 1 N N N 14.179 39.794 31.502 -0.039 4.249   -3.620  O71    BMY 71  
BMY C72    C72    C  0 1 Y N N 15.395 36.775 32.429 3.216  4.856   -3.411  C72    BMY 72  
BMY C73    C73    C  0 1 Y N N 15.419 35.386 32.651 4.609  4.631   -3.203  C73    BMY 73  
BMY C74    C74    C  0 1 Y N N 16.554 37.537 32.630 2.834  5.822   -4.363  C74    BMY 74  
BMY C75    C75    C  0 1 Y N N 16.605 34.790 33.113 5.545  5.393   -3.932  C75    BMY 75  
BMY C76    C76    C  0 1 Y N N 17.752 35.558 33.309 5.136  6.349   -4.858  C76    BMY 76  
BMY C77    C77    C  0 1 Y N N 17.722 36.914 33.044 3.782  6.559   -5.076  C77    BMY 77  
BMY O78    O78    O  0 1 N N N 18.849 37.683 33.194 3.375  7.488   -5.985  O78    BMY 78  
BMY O79    O79    O  0 1 N N N 16.611 33.433 33.306 6.890  5.202   -3.767  O79    BMY 79  
BMY O80    O80    O  0 1 N N N 13.940 39.202 33.636 0.490  5.524   -1.806  O80    BMY 80  
BMY "C1'"  "C1'"  C  0 1 N N R 10.902 39.300 27.080 -1.289 -0.828  -3.110  "C1'"  BMY 81  
BMY "C2'"  "C2'"  C  0 1 N N N 9.511  39.844 27.403 -2.168 -1.813  -2.339  "C2'"  BMY 82  
BMY "C3'"  "C3'"  C  0 1 N N S 9.479  40.607 28.730 -3.603 -1.877  -2.883  "C3'"  BMY 83  
BMY "C4'"  "C4'"  C  0 1 N N N 10.607 41.649 28.743 -4.164 -0.441  -3.072  "C4'"  BMY 84  
BMY "C5'"  "C5'"  C  0 1 N N S 11.955 40.940 28.483 -3.172 0.537   -3.749  "C5'"  BMY 85  
BMY "O6'"  "O6'"  O  0 1 N N N 11.920 40.273 27.228 -1.880 0.469   -3.132  "O6'"  BMY 86  
BMY "C7'"  "C7'"  C  0 1 N N N 9.470  39.705 29.946 -4.474 -2.767  -1.981  "C7'"  BMY 87  
BMY "N8'"  "N8'"  N  0 1 N N N 8.179  41.382 28.770 -3.570 -2.581  -4.213  "N8'"  BMY 88  
BMY "O9'"  "O9'"  O  0 1 N N N 10.336 42.644 27.773 -5.401 -0.483  -3.779  "O9'"  BMY 89  
BMY "O1'"  'O1"'  O  0 1 N N N 10.601 42.350 29.972 -4.410 0.136   -1.776  "O1'"  BMY 90  
BMY C2B    'C2"'  C  0 1 N N N 13.118 41.923 28.416 -3.054 0.483   -5.272  C2B    BMY 91  
BMY C3B    'C3"'  C  0 1 N N S 11.400 31.904 20.955 3.923  -7.480  -4.461  C3B    BMY 92  
BMY C4B    'C4"'  C  0 1 N N R 11.646 32.542 19.611 3.435  -8.759  -5.141  C4B    BMY 93  
BMY C5B    'C5"'  C  0 1 N N S 10.350 32.591 18.818 2.079  -9.199  -4.588  C5B    BMY 94  
BMY "C6'"  'C6"'  C  0 1 N N S 9.704  31.222 18.754 2.078  -9.201  -3.060  "C6'"  BMY 95  
BMY C7B    'C7"'  C  0 1 N N R 9.549  30.638 20.147 2.626  -7.880  -2.514  C7B    BMY 96  
BMY "O8'"  'O8"'  O  0 1 N N N 10.855 30.609 20.796 3.930  -7.637  -3.044  "O8'"  BMY 97  
BMY O9B    'O9"'  O  0 1 N N N 12.130 33.875 19.760 3.322  -8.541  -6.547  O9B    BMY 98  
BMY O1A    O1A    O  0 1 N N N 10.565 33.046 17.490 1.778  -10.512 -5.064  O1A    BMY 99  
BMY O2A    O2A    O  0 1 N N N 8.425  31.281 18.149 0.746  -9.390  -2.590  O2A    BMY 100 
BMY C3A    C3A    C  0 1 N N N 9.038  29.211 20.185 2.744  -7.903  -0.993  C3A    BMY 101 
BMY O4A    O4A    O  0 1 N N N 9.759  28.316 19.380 3.265  -6.659  -0.563  O4A    BMY 102 
BMY H1A    H1A    H  0 1 N N N 21.256 25.034 24.431 11.044 -5.071  -11.692 H1A    BMY 103 
BMY H1B    H1B    H  0 1 N N N 20.304 26.317 24.531 11.113 -3.310  -11.276 H1B    BMY 104 
BMY H1C    H1C    H  0 1 N N N 19.688 24.849 24.690 12.337 -4.022  -12.404 H1C    BMY 105 
BMY H2A    H2A    H  0 1 N N N 20.886 24.628 26.680 12.816 -5.502  -10.418 H2A    BMY 106 
BMY H3     H3     H  0 1 N N N 19.343 26.974 26.844 11.111 -4.852  -8.954  H3     BMY 107 
BMY H6A    H6A    H  0 1 N N N 20.360 24.987 28.684 11.100 -2.492  -8.054  H6A    BMY 108 
BMY H6B    H6B    H  0 1 N N N 20.569 26.561 28.806 10.754 -2.544  -9.767  H6B    BMY 109 
BMY H7     H7     H  0 1 N N N 18.081 25.299 29.302 12.254 -0.669  -9.280  H7     BMY 110 
BMY H8A    H8A    H  0 1 N N N 19.524 24.626 30.968 14.212 -1.209  -10.754 H8A    BMY 111 
BMY H8B    H8B    H  0 1 N N N 18.519 25.709 31.583 12.686 -1.726  -11.468 H8B    BMY 112 
BMY H8C    H8C    H  0 1 N N N 20.015 26.131 31.205 13.759 -2.921  -10.716 H8C    BMY 113 
BMY H9A    H9A    H  0 1 N N N 17.916 27.493 28.770 13.236 -1.559  -7.188  H9A    BMY 114 
BMY H9B    H9B    H  0 1 N N N 18.968 27.866 29.917 14.492 -0.998  -8.299  H9B    BMY 115 
BMY H9C    H9C    H  0 1 N N N 17.540 27.256 30.307 14.187 -2.734  -8.115  H9C    BMY 116 
BMY H10    H10    H  0 1 N N N 17.279 26.501 26.063 11.360 -5.044  -6.799  H10    BMY 117 
BMY H11    H11    H  0 1 N N N 16.398 23.901 26.286 14.162 -5.116  -5.907  H11    BMY 118 
BMY H14    H14    H  0 1 N N N 15.325 23.833 24.269 13.664 -7.037  -4.448  H14    BMY 119 
BMY H15    H15    H  0 1 N N N 17.344 24.875 23.207 14.057 -8.239  -6.008  H15    BMY 120 
BMY H17    H17    H  0 1 N N N 13.399 25.104 23.833 12.054 -7.300  -2.746  H17    BMY 121 
BMY H18    H18    H  0 1 N N N 16.999 26.917 23.467 10.749 -7.227  -6.866  H18    BMY 122 
BMY H20    H20    H  0 1 N N N 15.973 28.823 22.624 8.425  -7.496  -6.129  H20    BMY 123 
BMY H24    H24    H  0 1 N N N 15.402 27.010 26.990 11.509 -3.294  -5.621  H24    BMY 124 
BMY H25    H25    H  0 1 N N N 13.149 25.978 28.253 12.467 -2.214  -3.037  H25    BMY 125 
BMY H281   1H28   H  0 0 N N N 14.999 27.853 29.351 10.682 -0.940  -5.130  H281   BMY 126 
BMY H282   2H28   H  0 0 N N N 13.565 27.608 30.011 12.438 -0.726  -4.999  H282   BMY 127 
BMY H311   1H31   H  0 0 N N N 15.292 25.683 32.125 11.315 1.486   -5.064  H311   BMY 128 
BMY H312   2H31   H  0 0 N N N 14.714 27.077 31.905 11.093 2.272   -3.513  H312   BMY 129 
BMY H32    H32    H  0 1 N N N 14.296 29.178 27.434 9.174  -1.951  -4.444  H32    BMY 130 
BMY H33    H33    H  0 1 N N N 11.665 30.096 27.343 8.095  -2.780  -1.788  H33    BMY 131 
BMY H37    H37    H  0 1 N N N 11.949 32.602 25.888 5.567  -2.715  -4.388  H37    BMY 132 
BMY H38    H38    H  0 1 N N N 13.382 28.938 24.940 8.586  -5.182  -2.602  H38    BMY 133 
BMY H43    H43    H  0 1 N N N 11.355 31.765 28.735 6.246  -1.747  -1.152  H43    BMY 134 
BMY H44    H44    H  0 1 N N N 13.123 33.901 28.619 4.778  -0.274  -3.101  H44    BMY 135 
BMY H48    H48    H  0 1 N N N 14.558 34.478 30.332 4.708  1.975   -3.611  H48    BMY 136 
BMY H49    H49    H  0 1 N N N 11.164 32.571 31.407 6.250  0.856   0.248   H49    BMY 137 
BMY H51    H51    H  0 1 N N N 11.648 32.993 33.647 6.488  3.242   0.828   H51    BMY 138 
BMY H53    H53    H  0 1 N N N 12.996 34.080 35.118 4.900  5.714   -0.814  H53    BMY 139 
BMY H54    H54    H  0 1 N N N 10.400 36.013 28.813 1.974  -0.738  -0.822  H54    BMY 140 
BMY H55    H55    H  0 1 N N N 13.147 35.811 28.701 2.953  0.446   -3.375  H55    BMY 141 
BMY H58    H58    H  0 1 N N N 13.096 37.972 27.652 0.586  0.127   -4.153  H58    BMY 142 
BMY H61    H61    H  0 1 N N N 10.146 36.566 26.200 1.362  -2.998  -2.224  H61    BMY 143 
BMY H62    H62    H  0 1 N N N 14.189 36.309 26.204 2.098  -0.780  -5.859  H62    BMY 144 
BMY H63    H63    H  0 1 N N N 10.042 34.964 24.506 2.746  -4.838  -3.071  H63    BMY 145 
BMY H68    H68    H  0 1 N N N 14.461 37.190 30.037 2.365  2.446   -3.967  H68    BMY 146 
BMY H69    H69    H  0 1 N N N 13.375 37.017 32.553 2.390  4.146   -1.556  H69    BMY 147 
BMY H74    H74    H  0 1 N N N 16.539 38.475 32.483 1.787  6.024   -4.572  H74    BMY 148 
BMY H76    H76    H  0 1 N N N 18.551 35.151 33.623 5.873  6.922   -5.410  H76    BMY 149 
BMY H78    H78    H  0 1 N N N 19.480 37.203 33.471 2.419  7.417   -6.134  H78    BMY 150 
BMY H79    H79    H  0 1 N N N 17.379 33.188 33.543 7.173  5.568   -2.917  H79    BMY 151 
BMY HO08   8HO0   H  0 0 N N N 13.922 40.122 33.872 -0.423 5.876   -1.881  HO08   BMY 152 
BMY "H1'"  "H1'"  H  0 1 N N N 10.906 38.977 26.133 -1.106 -1.167  -4.135  "H1'"  BMY 153 
BMY "H2'1" "1H2'" H  0 0 N N N 8.870  39.091 27.446 -1.700 -2.806  -2.336  "H2'1" BMY 154 
BMY "H2'2" "2H2'" H  0 0 N N N 9.221  40.448 26.675 -2.201 -1.499  -1.286  "H2'2" BMY 155 
BMY "H5'"  "H5'"  H  0 1 N N N 12.126 40.273 29.209 -3.527 1.554   -3.539  "H5'"  BMY 156 
BMY "H7'1" "1H7'" H  0 0 N N N 9.450  40.252 30.758 -4.117 -3.801  -2.002  "H7'1" BMY 157 
BMY "H7'2" "2H7'" H  0 0 N N N 10.277 39.149 29.946 -4.443 -2.413  -0.946  "H7'2" BMY 158 
BMY "H7'3" "3H7'" H  0 0 N N N 8.677  39.130 29.920 -5.514 -2.755  -2.318  "H7'3" BMY 159 
BMY "H8'1" "1H8'" H  0 0 N N N 8.138  41.943 28.054 -4.482 -2.513  -4.613  "H8'1" BMY 160 
BMY "H8'2" "2H8'" H  0 0 N N N 8.139  41.867 29.538 -3.319 -3.533  -4.044  "H8'2" BMY 161 
BMY "HO'9" "9HO'" H  0 0 N N N 11.034 43.289 27.781 -5.926 -1.182  -3.362  "HO'9" BMY 162 
BMY "HO'1" '1HO"' H  0 0 N N N 11.299 42.995 29.980 -3.546 0.223   -1.345  "HO'1" BMY 163 
BMY H2A1   '1H2"' H  0 0 N N N 13.950 41.434 28.249 -4.045 0.520   -5.736  H2A1   BMY 164 
BMY H2A2   '2H2"' H  0 0 N N N 13.187 42.406 29.266 -2.468 1.329   -5.643  H2A2   BMY 165 
BMY "H2'3" '3H2"' H  0 0 N N N 12.963 42.562 27.689 -2.562 -0.442  -5.587  "H2'3" BMY 166 
BMY "H3'"  'H3"'  H  0 1 N N N 10.798 32.476 21.512 3.301  -6.621  -4.743  "H3'"  BMY 167 
BMY "H4'"  'H4"'  H  0 1 N N N 12.320 32.001 19.107 4.172  -9.561  -5.009  "H4'"  BMY 168 
BMY H5B    'H5"'  H  0 1 N N N 9.721  33.221 19.274 1.279  -8.552  -4.968  H5B    BMY 169 
BMY "H6'"  'H6"'  H  0 1 N N N 10.288 30.616 18.214 2.680  -10.042 -2.692  "H6'"  BMY 170 
BMY "H7'"  'H7"'  H  0 1 N N N 8.933  31.219 20.678 1.962  -7.048  -2.784  "H7'"  BMY 171 
BMY "H9'"  'H9"'  H  0 1 N N N 12.183 34.064 20.577 2.475  -8.926  -6.817  "H9'"  BMY 172 
BMY HOA1   1HOA   H  0 0 N N N 9.755  33.077 16.994 2.207  -10.594 -5.929  HOA1   BMY 173 
BMY HOA2   2HOA   H  0 0 N N N 8.020  30.423 18.109 0.335  -8.512  -2.564  HOA2   BMY 174 
BMY H3A1   1H3A   H  0 0 N N N 9.067  28.889 21.121 3.419  -8.702  -0.685  H3A1   BMY 175 
BMY H3A2   2H3A   H  0 0 N N N 8.091  29.205 19.896 1.763  -8.057  -0.545  H3A2   BMY 176 
BMY H4A    H4A    H  0 1 N N N 9.730  28.572 18.581 3.438  -6.130  -1.361  H4A    BMY 177 
# 
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 
BMY C1    N2     SING N N 1   
BMY C1    H1A    SING N N 2   
BMY C1    H1B    SING N N 3   
BMY C1    H1C    SING N N 4   
BMY N2    C3     SING N N 5   
BMY N2    H2A    SING N N 6   
BMY C3    C4     SING N N 7   
BMY C3    C6     SING N N 8   
BMY C3    H3     SING N N 9   
BMY C4    O5     DOUB N N 10  
BMY C4    N10    SING N N 11  
BMY C6    C7     SING N N 12  
BMY C6    H6A    SING N N 13  
BMY C6    H6B    SING N N 14  
BMY C7    C8     SING N N 15  
BMY C7    C9     SING N N 16  
BMY C7    H7     SING N N 17  
BMY C8    H8A    SING N N 18  
BMY C8    H8B    SING N N 19  
BMY C8    H8C    SING N N 20  
BMY C9    H9A    SING N N 21  
BMY C9    H9B    SING N N 22  
BMY C9    H9C    SING N N 23  
BMY N10   C11    SING N N 24  
BMY N10   H10    SING N N 25  
BMY CL1   C19    SING N N 26  
BMY CL2   C64    SING N N 27  
BMY C11   C12    SING N N 28  
BMY C11   C14    SING N N 29  
BMY C11   H11    SING N N 30  
BMY C12   O13    DOUB N N 31  
BMY C12   N24    SING N N 32  
BMY C14   O15    SING N N 33  
BMY C14   C16    SING N N 34  
BMY C14   H14    SING N N 35  
BMY O15   H15    SING N N 36  
BMY C16   C17    DOUB Y N 37  
BMY C16   C18    SING Y N 38  
BMY C17   C19    SING Y N 39  
BMY C17   H17    SING N N 40  
BMY C18   C20    DOUB Y N 41  
BMY C18   H18    SING N N 42  
BMY C19   C21    DOUB Y N 43  
BMY C20   C21    SING Y N 44  
BMY C20   H20    SING N N 45  
BMY C21   O22    SING N N 46  
BMY O22   C40    SING N N 47  
BMY N24   C25    SING N N 48  
BMY N24   H24    SING N N 49  
BMY C25   C26    SING N N 50  
BMY C25   C28    SING N N 51  
BMY C25   H25    SING N N 52  
BMY C26   O27    DOUB N N 53  
BMY C26   N32    SING N N 54  
BMY C28   C29    SING N N 55  
BMY C28   H281   SING N N 56  
BMY C28   H282   SING N N 57  
BMY C29   O30    DOUB N N 58  
BMY C29   N31    SING N N 59  
BMY N31   H311   SING N N 60  
BMY N31   H312   SING N N 61  
BMY N32   C33    SING N N 62  
BMY N32   H32    SING N N 63  
BMY C33   C34    SING N N 64  
BMY C33   C36    SING N N 65  
BMY C33   H33    SING N N 66  
BMY C34   O35    DOUB N N 67  
BMY C34   N43    SING N N 68  
BMY C36   C37    DOUB Y N 69  
BMY C36   C38    SING Y N 70  
BMY C37   C39    SING Y N 71  
BMY C37   H37    SING N N 72  
BMY C38   C40    DOUB Y N 73  
BMY C38   H38    SING N N 74  
BMY C39   C41    DOUB Y N 75  
BMY C39   O66    SING N N 76  
BMY C40   C41    SING Y N 77  
BMY C41   O42    SING N N 78  
BMY O42   C3B    SING N N 79  
BMY N43   C44    SING N N 80  
BMY N43   H43    SING N N 81  
BMY C44   C45    SING N N 82  
BMY C44   C47    SING N N 83  
BMY C44   H44    SING N N 84  
BMY C45   O46    DOUB N N 85  
BMY C45   N54    SING N N 86  
BMY C47   C48    DOUB Y N 87  
BMY C47   C49    SING Y N 88  
BMY C48   C50    SING Y N 89  
BMY C48   H48    SING N N 90  
BMY C49   C51    DOUB Y N 91  
BMY C49   H49    SING N N 92  
BMY C50   C52    DOUB Y N 93  
BMY C50   C73    SING N N 94  
BMY C51   C52    SING Y N 95  
BMY C51   H51    SING N N 96  
BMY C52   O53    SING N N 97  
BMY O53   H53    SING N N 98  
BMY N54   C55    SING N N 99  
BMY N54   H54    SING N N 100 
BMY C55   C56    SING N N 101 
BMY C55   C58    SING N N 102 
BMY C55   H55    SING N N 103 
BMY C56   O57    DOUB N N 104 
BMY C56   N68    SING N N 105 
BMY C58   O59    SING N N 106 
BMY C58   C60    SING N N 107 
BMY C58   H58    SING N N 108 
BMY O59   "C1'"  SING N N 109 
BMY C60   C61    DOUB Y N 110 
BMY C60   C62    SING Y N 111 
BMY C61   C63    SING Y N 112 
BMY C61   H61    SING N N 113 
BMY C62   C64    DOUB Y N 114 
BMY C62   H62    SING N N 115 
BMY C63   C65    DOUB Y N 116 
BMY C63   H63    SING N N 117 
BMY C64   C65    SING Y N 118 
BMY C65   O66    SING N N 119 
BMY N68   C69    SING N N 120 
BMY N68   H68    SING N N 121 
BMY C69   C70    SING N N 122 
BMY C69   C72    SING N N 123 
BMY C69   H69    SING N N 124 
BMY C70   O71    DOUB N N 125 
BMY C70   O80    SING N N 126 
BMY C72   C73    DOUB Y N 127 
BMY C72   C74    SING Y N 128 
BMY C73   C75    SING Y N 129 
BMY C74   C77    DOUB Y N 130 
BMY C74   H74    SING N N 131 
BMY C75   C76    DOUB Y N 132 
BMY C75   O79    SING N N 133 
BMY C76   C77    SING Y N 134 
BMY C76   H76    SING N N 135 
BMY C77   O78    SING N N 136 
BMY O78   H78    SING N N 137 
BMY O79   H79    SING N N 138 
BMY O80   HO08   SING N N 139 
BMY "C1'" "C2'"  SING N N 140 
BMY "C1'" "O6'"  SING N N 141 
BMY "C1'" "H1'"  SING N N 142 
BMY "C2'" "C3'"  SING N N 143 
BMY "C2'" "H2'1" SING N N 144 
BMY "C2'" "H2'2" SING N N 145 
BMY "C3'" "C4'"  SING N N 146 
BMY "C3'" "C7'"  SING N N 147 
BMY "C3'" "N8'"  SING N N 148 
BMY "C4'" "C5'"  SING N N 149 
BMY "C4'" "O9'"  SING N N 150 
BMY "C4'" "O1'"  SING N N 151 
BMY "C5'" "O6'"  SING N N 152 
BMY "C5'" C2B    SING N N 153 
BMY "C5'" "H5'"  SING N N 154 
BMY "C7'" "H7'1" SING N N 155 
BMY "C7'" "H7'2" SING N N 156 
BMY "C7'" "H7'3" SING N N 157 
BMY "N8'" "H8'1" SING N N 158 
BMY "N8'" "H8'2" SING N N 159 
BMY "O9'" "HO'9" SING N N 160 
BMY "O1'" "HO'1" SING N N 161 
BMY C2B   H2A1   SING N N 162 
BMY C2B   H2A2   SING N N 163 
BMY C2B   "H2'3" SING N N 164 
BMY C3B   C4B    SING N N 165 
BMY C3B   "O8'"  SING N N 166 
BMY C3B   "H3'"  SING N N 167 
BMY C4B   C5B    SING N N 168 
BMY C4B   O9B    SING N N 169 
BMY C4B   "H4'"  SING N N 170 
BMY C5B   "C6'"  SING N N 171 
BMY C5B   O1A    SING N N 172 
BMY C5B   H5B    SING N N 173 
BMY "C6'" C7B    SING N N 174 
BMY "C6'" O2A    SING N N 175 
BMY "C6'" "H6'"  SING N N 176 
BMY C7B   "O8'"  SING N N 177 
BMY C7B   C3A    SING N N 178 
BMY C7B   "H7'"  SING N N 179 
BMY O9B   "H9'"  SING N N 180 
BMY O1A   HOA1   SING N N 181 
BMY O2A   HOA2   SING N N 182 
BMY C3A   O4A    SING N N 183 
BMY C3A   H3A1   SING N N 184 
BMY C3A   H3A2   SING N N 185 
BMY O4A   H4A    SING N N 186 
# 
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 
BMY SMILES           ACDLabs              10.04 O=C(O)C7c%10cc(O)cc(O)c%10c1c(O)ccc(c1)C8NC(=O)C3c9cc(Oc2ccc(cc2Cl)C(O)C(NC(=O)C(NC)CC(C)C)C(=O)NC(C(=O)N3)CC(=O)N)c(OC4OC(CO)C(O)C(O)C4O)c(Oc5ccc(cc5Cl)C(OC6OC(C)C(O)(O)C(N)(C)C6)C(C(=O)N7)NC8=O)c9 
BMY InChI            InChI                1.02b 
;InChI=1/C66H75Cl2N9O25/c1-23(2)12-34(71-5)57(87)76-49-51(83)26-7-10-38(32(67)14-26)98-40-16-28-17-41(56(40)102-64-54(86)53(85)52(84)42(22-78)100-64)99-39-11-8-27(15-33(39)68)55(101-44-21-65(4,70)66(95,96)24(3)97-44)50-62(92)75-48(63(93)94)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(59(89)77-50)74-60(90)47(28)73-58(88)35(20-43(69)82)72-61(49)91/h6-11,13-19,23-24,34-35,42,44,46-55,64,71,78-81,83-86,95-96H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,91)(H,73,88)(H,74,90)(H,75,92)(H,76,87)(H,77,89)(H,93,94)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53-,54+,55+,64-,65-/m0/s1/f/h72-77,93H,69H2
;
BMY InChIKey         InChI                1.02b WGNYATXHHZVWKP-RHFPTOJBDL 
BMY 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@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)c(Cl)c2
;
BMY 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[CH]%10O[CH](CO)[CH](O)[CH](O)[CH]%10O)c(Cl)c2 
BMY 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[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)Oc7ccc(cc7Cl)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]8c9ccc(c(c9)-c1c(cc(cc1O)O)[C@H](NC(=O)[C@H]2NC8=O)C(=O)O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)(C)N)(O)O
;
BMY SMILES           "OpenEye OEToolkits" 1.5.0 CC1C(C(CC(O1)OC2c3ccc(c(c3)Cl)Oc4cc5cc(c4OC6C(C(C(C(O6)CO)O)O)O)Oc7ccc(cc7Cl)C(C(C(=O)NC(C(=O)NC5C(=O)NC8c9ccc(c(c9)-c1c(cc(cc1O)O)C(NC(=O)C2NC8=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           BMY 
_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-tetrahydroxy-19-{[(2R)-4-methyl-2-(methylamino)pentanoyl]amino}-20,23,26,42,44-pentaoxo-48-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2~3,6~.2~14,17~.1~8,12~.1~29,33~.0~10,25~.0~34,39~]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid (non-preferred name)
;
# 
