data_BH1
# 
_chem_comp.id                                    BH1 
_chem_comp.name                                  BACTERIOPHEOPHYTIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C55 H78 N4 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-12-07 
_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                        891.231 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BH1 
_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 
BH1 O1D  O1D  O 0 1 N N N 6.070  90.307 -143.649 5.041  1.070  -10.417 O1D  BH1 1   
BH1 CGD  CGD  C 0 1 N N N 6.671  90.785 -144.601 4.780  2.095  -9.801  CGD  BH1 2   
BH1 O2D  O2D  O 0 1 N N N 7.794  91.472 -144.446 3.558  2.691  -9.700  O2D  BH1 3   
BH1 CED  CED  C 0 1 N N N 8.232  91.616 -143.088 2.494  2.031  -10.394 CED  BH1 4   
BH1 CBD  CBD  C 0 1 N N R 6.263  90.568 -146.030 5.786  2.888  -9.034  CBD  BH1 5   
BH1 CHA  CHA  C 0 1 N N N 7.442  90.270 -146.943 7.148  2.157  -9.028  CHA  BH1 6   
BH1 C4D  C4D  C 0 1 Y N N 7.432  91.301 -147.890 7.405  1.762  -7.702  C4D  BH1 7   
BH1 C3D  C3D  C 0 1 Y N N 6.346  92.199 -147.804 6.503  2.204  -6.787  C3D  BH1 8   
BH1 CAD  CAD  C 0 1 N N N 5.608  91.828 -146.638 5.474  2.932  -7.492  CAD  BH1 9   
BH1 OBD  OBD  O 0 1 N N N 4.596  92.308 -146.180 4.500  3.460  -6.978  OBD  BH1 10  
BH1 C2D  C2D  C 0 1 Y N N 6.413  93.159 -148.826 6.937  1.768  -5.529  C2D  BH1 11  
BH1 CMD  CMD  C 0 1 N N N 5.504  94.329 -149.104 6.286  2.041  -4.232  CMD  BH1 12  
BH1 C1D  C1D  C 0 1 Y N N 7.559  92.777 -149.597 8.107  1.028  -5.741  C1D  BH1 13  
BH1 ND   ND   N 0 1 Y N N 8.131  91.659 -148.983 8.307  0.959  -7.110  ND   BH1 14  
BH1 CHD  CHD  C 0 1 N N N 8.128  93.414 -150.730 8.987  0.349  -4.856  CHD  BH1 15  
BH1 C4C  C4C  C 0 1 N N N 9.298  93.081 -151.392 10.237 -0.056 -5.149  C4C  BH1 16  
BH1 C3C  C3C  C 0 1 N N R 9.801  93.799 -152.655 11.089 -0.837 -4.153  C3C  BH1 17  
BH1 CAC  CAC  C 0 1 N N N 8.690  93.495 -153.653 11.703 0.096  -3.107  CAC  BH1 18  
BH1 CBC  CBC  C 0 1 N N N 7.974  94.642 -154.282 12.571 -0.675 -2.146  CBC  BH1 19  
BH1 C2C  C2C  C 0 1 N N R 11.039 92.894 -152.966 12.193 -1.480 -5.049  C2C  BH1 20  
BH1 CMC  CMC  C 0 1 N N N 12.408 93.408 -153.374 11.879 -2.951 -5.337  CMC  BH1 21  
BH1 C1C  C1C  C 0 1 N N N 11.077 91.856 -151.859 12.143 -0.649 -6.328  C1C  BH1 22  
BH1 NC   NC   N 0 1 N N N 10.062 91.975 -150.998 10.991 0.086  -6.286  NC   BH1 23  
BH1 CHC  CHC  C 0 1 N N N 12.103 90.894 -151.767 13.112 -0.699 -7.258  CHC  BH1 24  
BH1 C4B  C4B  C 0 1 Y N N 12.385 89.958 -150.769 13.113 0.011  -8.486  C4B  BH1 25  
BH1 C3B  C3B  C 0 1 Y N N 13.510 89.041 -150.693 14.136 0.594  -9.207  C3B  BH1 26  
BH1 CAB  CAB  C 0 1 N N N 14.620 89.012 -151.712 15.507 0.660  -8.777  CAB  BH1 27  
BH1 CBB  CBB  C 0 1 N N N 14.797 90.182 -152.582 15.944 1.862  -7.978  CBB  BH1 28  
BH1 OBB  OBB  O 0 1 N N N 15.428 88.076 -151.845 16.380 -0.194 -9.010  OBB  BH1 29  
BH1 C2B  C2B  C 0 1 Y N N 13.386 88.248 -149.575 13.590 1.089  -10.415 C2B  BH1 30  
BH1 CMB  CMB  C 0 1 N N N 14.316 87.167 -149.042 14.340 1.784  -11.484 CMB  BH1 31  
BH1 C1B  C1B  C 0 1 Y N N 12.176 88.648 -148.890 12.238 0.804  -10.421 C1B  BH1 32  
BH1 NB   NB   N 0 1 Y N N 11.627 89.648 -149.659 11.971 0.124  -9.251  NB   BH1 33  
BH1 CHB  CHB  C 0 1 N N N 11.681 88.138 -147.697 11.237 1.031  -11.402 CHB  BH1 34  
BH1 C4A  C4A  C 0 1 N N N 10.460 88.433 -147.049 9.952  1.330  -11.148 C4A  BH1 35  
BH1 C3A  C3A  C 0 1 N N S 10.039 87.895 -145.716 8.931  1.625  -12.241 C3A  BH1 36  
BH1 CMA  CMA  C 0 1 N N N 10.809 88.675 -144.645 8.376  0.327  -12.832 CMA  BH1 37  
BH1 C2A  C2A  C 0 1 N N S 8.614  88.417 -145.541 7.820  2.423  -11.482 C2A  BH1 38  
BH1 C1A  C1A  C 0 1 N N N 8.445  89.333 -146.717 8.035  2.010  -10.029 C1A  BH1 39  
BH1 NA   NA   N 0 1 N N N 9.550  89.290 -147.541 9.306  1.492  -9.956  NA   BH1 40  
BH1 CAA  CAA  C 0 1 N N N 7.683  87.226 -145.896 8.020  3.929  -11.673 CAA  BH1 41  
BH1 CBA  CBA  C 0 1 N N N 7.495  86.227 -144.756 7.762  4.338  -13.116 CBA  BH1 42  
BH1 CGA  CGA  C 0 1 N N N 6.642  85.049 -145.036 7.939  5.826  -13.313 CGA  BH1 43  
BH1 O1A  O1A  O 0 1 N N N 6.039  84.768 -146.091 8.234  6.624  -12.434 O1A  BH1 44  
BH1 O2A  O2A  O 0 1 N N N 6.525  84.204 -143.982 7.719  6.128  -14.627 O2A  BH1 45  
BH1 C1   C1   C 0 1 N N N 5.746  83.013 -144.211 7.852  7.510  -14.973 C1   BH1 46  
BH1 C2   C2   C 0 1 N N N 6.764  81.883 -144.480 6.518  8.170  -14.809 C2   BH1 47  
BH1 C3   C3   C 0 1 N N N 7.723  81.521 -143.569 6.190  9.194  -13.996 C3   BH1 48  
BH1 C4   C4   C 0 1 N N N 7.897  82.146 -142.181 7.175  9.898  -13.095 C4   BH1 49  
BH1 C5   C5   C 0 1 N N N 8.756  80.434 -143.888 4.786  9.773  -13.892 C5   BH1 50  
BH1 C6   C6   C 0 1 N N N 8.428  79.703 -145.189 4.117  9.790  -12.509 C6   BH1 51  
BH1 C7   C7   C 0 1 N N N 9.383  78.509 -145.292 4.004  8.371  -11.934 C7   BH1 52  
BH1 C8   C8   C 0 1 N N R 9.121  77.651 -146.538 3.311  8.311  -10.557 C8   BH1 53  
BH1 C9   C9   C 0 1 N N N 7.817  76.837 -146.418 1.884  8.870  -10.610 C9   BH1 54  
BH1 C10  C10  C 0 1 N N N 10.358 76.791 -146.820 4.107  9.085  -9.482  C10  BH1 55  
BH1 C11  C11  C 0 1 N N N 11.451 77.628 -147.490 5.585  8.705  -9.319  C11  BH1 56  
BH1 C12  C12  C 0 1 N N N 11.271 77.677 -149.024 6.323  9.563  -8.286  C12  BH1 57  
BH1 C13  C13  C 0 1 N N R 12.208 78.682 -149.733 7.806  9.191  -8.058  C13  BH1 58  
BH1 C14  C14  C 0 1 N N N 11.825 78.880 -151.200 8.631  9.379  -9.334  C14  BH1 59  
BH1 C15  C15  C 0 1 N N N 13.705 78.384 -149.486 7.956  7.772  -7.473  C15  BH1 60  
BH1 C16  C16  C 0 1 N N N 14.657 79.230 -150.327 9.395  7.443  -7.053  C16  BH1 61  
BH1 C17  C17  C 0 1 N N N 16.093 79.247 -149.761 9.475  6.051  -6.414  C17  BH1 62  
BH1 C18  C18  C 0 1 N N N 17.013 80.400 -150.236 10.869 5.640  -5.903  C18  BH1 63  
BH1 C19  C19  C 0 1 N N N 16.962 80.698 -151.744 11.427 6.625  -4.876  C19  BH1 64  
BH1 C20  C20  C 0 1 N N N 18.488 80.198 -149.830 11.869 5.431  -7.040  C20  BH1 65  
BH1 HED1 1HED H 0 0 N N N 9.177  92.194 -142.958 1.656  1.871  -9.710  HED1 BH1 66  
BH1 HED2 2HED H 0 0 N N N 8.322  90.616 -142.604 2.849  1.073  -10.782 HED2 BH1 67  
BH1 HED3 3HED H 0 0 N N N 7.420  92.060 -142.466 2.167  2.660  -11.225 HED3 BH1 68  
BH1 HBD  HBD  H 0 1 N N N 5.540  89.721 -146.079 5.870  3.908  -9.412  HBD  BH1 69  
BH1 HMD1 1HMD H 0 0 N N N 5.557  95.091 -149.916 5.222  1.754  -4.253  HMD1 BH1 70  
BH1 HMD2 2HMD H 0 0 N N N 5.480  94.913 -148.155 6.766  1.491  -3.405  HMD2 BH1 71  
BH1 HMD3 3HMD H 0 0 N N N 4.480  93.893 -149.178 6.340  3.109  -3.960  HMD3 BH1 72  
BH1 HD   HD   H 0 1 N N N 8.966  91.179 -149.318 9.004  0.397  -7.576  HD   BH1 73  
BH1 HHD  HHD  H 0 1 N N N 7.572  94.278 -151.132 8.604  0.143  -3.859  HHD  BH1 74  
BH1 H3C  H3C  H 0 1 N N N 10.031 94.882 -152.521 10.496 -1.607 -3.644  H3C  BH1 75  
BH1 HAC1 1HAC H 0 0 N N N 7.944  92.819 -153.173 10.886 0.585  -2.585  HAC1 BH1 76  
BH1 HAC2 2HAC H 0 0 N N N 9.092  92.833 -154.455 12.280 0.846  -3.636  HAC2 BH1 77  
BH1 HBC1 1HBC H 0 0 N N N 7.161  94.420 -155.012 11.999 -1.439 -1.610  HBC1 BH1 78  
BH1 HBC2 2HBC H 0 0 N N N 8.720  95.318 -154.762 13.396 -1.176 -2.663  HBC2 BH1 79  
BH1 HBC3 3HBC H 0 0 N N N 7.572  95.304 -153.480 12.995 0.015  -1.410  HBC3 BH1 80  
BH1 H2C  H2C  H 0 1 N N N 10.710 92.308 -153.855 13.178 -1.409 -4.572  H2C  BH1 81  
BH1 HMC1 1HMC H 0 0 N N N 13.290 92.763 -153.596 10.962 -3.255 -4.822  HMC1 BH1 82  
BH1 HMC2 2HMC H 0 0 N N N 12.727 94.132 -152.588 11.741 -3.111 -6.410  HMC2 BH1 83  
BH1 HMC3 3HMC H 0 0 N N N 12.255 94.061 -154.265 12.696 -3.592 -4.994  HMC3 BH1 84  
BH1 HC   HC   H 0 1 N N N 9.877  91.370 -150.198 10.760 0.741  -7.015  HC   BH1 85  
BH1 HHC  HHC  H 0 1 N N N 12.797 90.878 -152.624 13.983 -1.319 -7.057  HHC  BH1 86  
BH1 HBB1 1HBB H 0 0 N N N 15.618 90.160 -153.336 15.337 2.033  -7.075  HBB1 BH1 87  
BH1 HBB2 2HBB H 0 0 N N N 14.909 91.093 -151.948 15.937 2.795  -8.562  HBB2 BH1 88  
BH1 HBB3 3HBB H 0 0 N N N 13.834 90.399 -153.100 16.977 1.790  -7.592  HBB3 BH1 89  
BH1 HMB1 1HMB H 0 0 N N N 14.215 86.524 -148.136 14.935 1.071  -12.076 HMB1 BH1 90  
BH1 HMB2 2HMB H 0 0 N N N 15.310 87.661 -148.940 13.668 2.319  -12.175 HMB2 BH1 91  
BH1 HMB3 3HMB H 0 0 N N N 14.454 86.456 -149.890 15.028 2.543  -11.076 HMB3 BH1 92  
BH1 HB   HB   H 0 1 N N N 10.748 90.113 -149.431 11.072 -0.267 -9.002  HB   BH1 93  
BH1 HHB  HHB  H 0 1 N N N 12.327 87.404 -147.187 11.562 1.016  -12.440 HHB  BH1 94  
BH1 H3A  H3A  H 0 1 N N N 10.131 86.788 -145.624 9.371  2.227  -13.045 H3A  BH1 95  
BH1 HMA1 1HMA H 0 0 N N N 10.496 88.274 -143.653 7.472  0.017  -12.300 HMA1 BH1 96  
BH1 HMA2 2HMA H 0 0 N N N 10.677 89.779 -144.731 8.125  0.462  -13.888 HMA2 BH1 97  
BH1 HMA3 3HMA H 0 0 N N N 11.913 88.649 -144.796 9.114  -0.477 -12.754 HMA3 BH1 98  
BH1 H2A  H2A  H 0 1 N N N 8.410  88.888 -144.551 6.825  2.139  -11.840 H2A  BH1 99  
BH1 HA   HA   H 0 1 N N N 9.660  89.830 -148.399 9.778  1.365  -9.077  HA   BH1 100 
BH1 HAA1 1HAA H 0 0 N N N 8.042  86.708 -146.816 9.040  4.187  -11.379 HAA1 BH1 101 
BH1 HAA2 2HAA H 0 0 N N N 6.696  87.595 -146.261 7.344  4.461  -10.998 HAA2 BH1 102 
BH1 HBA1 1HBA H 0 0 N N N 7.114  86.758 -143.853 6.736  4.076  -13.401 HBA1 BH1 103 
BH1 HBA2 2HBA H 0 0 N N N 8.491  85.888 -144.389 8.461  3.820  -13.782 HBA2 BH1 104 
BH1 H1C1 1H1C H 0 0 N N N 4.985  83.128 -145.018 8.634  7.934  -14.342 H1C1 BH1 105 
BH1 H1C2 2H1C H 0 0 N N N 5.033  82.782 -143.385 8.167  7.574  -16.019 H1C2 BH1 106 
BH1 H2   H2   H 0 1 N N N 6.718  81.346 -145.443 5.747  7.739  -15.443 H2   BH1 107 
BH1 H4C1 1H4C H 0 0 N N N 8.677  81.852 -141.440 8.213  9.604  -13.260 H4C1 BH1 108 
BH1 H4C2 2H4C H 0 0 N N N 6.913  82.058 -141.664 7.127  10.980 -13.260 H4C2 BH1 109 
BH1 H4C3 3H4C H 0 0 N N N 7.999  83.246 -142.335 6.931  9.699  -12.046 H4C3 BH1 110 
BH1 H5C1 1H5C H 0 0 N N N 8.869  79.720 -143.039 4.140  9.211  -14.579 H5C1 BH1 111 
BH1 H5C2 2H5C H 0 0 N N N 9.790  80.850 -143.906 4.821  10.805 -14.265 H5C2 BH1 112 
BH1 H6C1 1H6C H 0 0 N N N 8.462  80.368 -146.084 3.119  10.233 -12.598 H6C1 BH1 113 
BH1 H6C2 2H6C H 0 0 N N N 7.355  79.411 -145.267 4.703  10.410 -11.820 H6C2 BH1 114 
BH1 H7C1 1H7C H 0 0 N N N 9.352  77.890 -144.365 5.018  7.963  -11.846 H7C1 BH1 115 
BH1 H7C2 2H7C H 0 0 N N N 10.446 78.841 -145.251 3.466  7.733  -12.646 H7C2 BH1 116 
BH1 H8   H8   H 0 1 N N N 8.998  78.348 -147.400 3.235  7.262  -10.249 H8   BH1 117 
BH1 H9C1 1H9C H 0 0 N N N 7.627  76.214 -147.323 1.886  9.944  -10.824 H9C1 BH1 118 
BH1 H9C2 2H9C H 0 0 N N N 6.948  77.498 -146.192 1.356  8.708  -9.666  H9C2 BH1 119 
BH1 H9C3 3H9C H 0 0 N N N 7.812  76.216 -145.492 1.299  8.371  -11.391 H9C3 BH1 120 
BH1 H101 1H10 H 0 0 N N N 10.105 75.884 -147.418 3.615  8.955  -8.509  H101 BH1 121 
BH1 H102 2H10 H 0 0 N N N 10.730 76.285 -145.899 4.055  10.159 -9.708  H102 BH1 122 
BH1 H111 1H11 H 0 0 N N N 12.469 77.267 -147.211 5.619  7.653  -9.013  H111 BH1 123 
BH1 H112 2H11 H 0 0 N N N 11.504 78.653 -147.053 6.089  8.756  -10.289 H112 BH1 124 
BH1 H121 1H12 H 0 0 N N N 10.207 77.880 -149.288 6.285  10.616 -8.592  H121 BH1 125 
BH1 H122 2H12 H 0 0 N N N 11.383 76.659 -149.465 5.794  9.503  -7.326  H122 BH1 126 
BH1 H13  H13  H 0 1 N N N 12.016 79.664 -149.241 8.190  9.903  -7.314  H13  BH1 127 
BH1 H141 1H14 H 0 0 N N N 12.501 79.605 -151.711 9.703  9.343  -9.118  H141 BH1 128 
BH1 H142 2H14 H 0 0 N N N 10.756 79.180 -151.303 8.413  8.603  -10.075 H142 BH1 129 
BH1 H143 3H14 H 0 0 N N N 11.787 77.908 -151.744 8.426  10.354 -9.791  H143 BH1 130 
BH1 H151 1H15 H 0 0 N N N 13.916 77.299 -149.630 7.620  7.025  -8.202  H151 BH1 131 
BH1 H152 2H15 H 0 0 N N N 13.949 78.482 -148.402 7.304  7.679  -6.596  H152 BH1 132 
BH1 H161 1H16 H 0 0 N N N 14.265 80.266 -150.456 10.050 7.483  -7.928  H161 BH1 133 
BH1 H162 2H16 H 0 0 N N N 14.650 78.901 -151.392 9.742  8.202  -6.344  H162 BH1 134 
BH1 H171 1H17 H 0 0 N N N 16.586 78.268 -149.962 9.136  5.305  -7.144  H171 BH1 135 
BH1 H172 2H17 H 0 0 N N N 16.056 79.232 -148.647 8.768  6.002  -5.576  H172 BH1 136 
BH1 H18  H18  H 0 1 N N N 16.663 81.322 -149.717 10.747 4.674  -5.395  H18  BH1 137 
BH1 H191 1H19 H 0 0 N N N 17.624 81.528 -152.086 11.667 7.593  -5.328  H191 BH1 138 
BH1 H192 2H19 H 0 0 N N N 15.911 80.890 -152.062 12.347 6.233  -4.429  H192 BH1 139 
BH1 H193 3H19 H 0 0 N N N 17.176 79.771 -152.326 10.709 6.793  -4.066  H193 BH1 140 
BH1 H201 1H20 H 0 0 N N N 19.150 81.028 -150.172 12.118 6.371  -7.543  H201 BH1 141 
BH1 H202 2H20 H 0 0 N N N 18.868 79.212 -150.186 11.471 4.738  -7.788  H202 BH1 142 
BH1 H203 3H20 H 0 0 N N N 18.581 80.041 -148.730 12.803 5.006  -6.656  H203 BH1 143 
# 
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 
BH1 O1D CGD  DOUB N N 1   
BH1 CGD O2D  SING N N 2   
BH1 CGD CBD  SING N N 3   
BH1 O2D CED  SING N N 4   
BH1 CED HED1 SING N N 5   
BH1 CED HED2 SING N N 6   
BH1 CED HED3 SING N N 7   
BH1 CBD CHA  SING N N 8   
BH1 CBD CAD  SING N N 9   
BH1 CBD HBD  SING N N 10  
BH1 CHA C4D  SING N N 11  
BH1 CHA C1A  DOUB N Z 12  
BH1 C4D C3D  DOUB Y N 13  
BH1 C4D ND   SING Y N 14  
BH1 C3D CAD  SING N N 15  
BH1 C3D C2D  SING Y N 16  
BH1 CAD OBD  DOUB N N 17  
BH1 C2D CMD  SING N N 18  
BH1 C2D C1D  DOUB Y N 19  
BH1 CMD HMD1 SING N N 20  
BH1 CMD HMD2 SING N N 21  
BH1 CMD HMD3 SING N N 22  
BH1 C1D ND   SING Y N 23  
BH1 C1D CHD  SING N N 24  
BH1 ND  HD   SING N N 25  
BH1 CHD C4C  DOUB N Z 26  
BH1 CHD HHD  SING N N 27  
BH1 C4C C3C  SING N N 28  
BH1 C4C NC   SING N N 29  
BH1 C3C CAC  SING N N 30  
BH1 C3C C2C  SING N N 31  
BH1 C3C H3C  SING N N 32  
BH1 CAC CBC  SING N N 33  
BH1 CAC HAC1 SING N N 34  
BH1 CAC HAC2 SING N N 35  
BH1 CBC HBC1 SING N N 36  
BH1 CBC HBC2 SING N N 37  
BH1 CBC HBC3 SING N N 38  
BH1 C2C CMC  SING N N 39  
BH1 C2C C1C  SING N N 40  
BH1 C2C H2C  SING N N 41  
BH1 CMC HMC1 SING N N 42  
BH1 CMC HMC2 SING N N 43  
BH1 CMC HMC3 SING N N 44  
BH1 C1C NC   SING N N 45  
BH1 C1C CHC  DOUB N Z 46  
BH1 NC  HC   SING N N 47  
BH1 CHC C4B  SING N N 48  
BH1 CHC HHC  SING N N 49  
BH1 C4B C3B  DOUB Y N 50  
BH1 C4B NB   SING Y N 51  
BH1 C3B CAB  SING N N 52  
BH1 C3B C2B  SING Y N 53  
BH1 CAB CBB  SING N N 54  
BH1 CAB OBB  DOUB N N 55  
BH1 CBB HBB1 SING N N 56  
BH1 CBB HBB2 SING N N 57  
BH1 CBB HBB3 SING N N 58  
BH1 C2B CMB  SING N N 59  
BH1 C2B C1B  DOUB Y N 60  
BH1 CMB HMB1 SING N N 61  
BH1 CMB HMB2 SING N N 62  
BH1 CMB HMB3 SING N N 63  
BH1 C1B NB   SING Y N 64  
BH1 C1B CHB  SING N N 65  
BH1 NB  HB   SING N N 66  
BH1 CHB C4A  DOUB N Z 67  
BH1 CHB HHB  SING N N 68  
BH1 C4A C3A  SING N N 69  
BH1 C4A NA   SING N N 70  
BH1 C3A CMA  SING N N 71  
BH1 C3A C2A  SING N N 72  
BH1 C3A H3A  SING N N 73  
BH1 CMA HMA1 SING N N 74  
BH1 CMA HMA2 SING N N 75  
BH1 CMA HMA3 SING N N 76  
BH1 C2A C1A  SING N N 77  
BH1 C2A CAA  SING N N 78  
BH1 C2A H2A  SING N N 79  
BH1 C1A NA   SING N N 80  
BH1 NA  HA   SING N N 81  
BH1 CAA CBA  SING N N 82  
BH1 CAA HAA1 SING N N 83  
BH1 CAA HAA2 SING N N 84  
BH1 CBA CGA  SING N N 85  
BH1 CBA HBA1 SING N N 86  
BH1 CBA HBA2 SING N N 87  
BH1 CGA O1A  DOUB N N 88  
BH1 CGA O2A  SING N N 89  
BH1 O2A C1   SING N N 90  
BH1 C1  C2   SING N N 91  
BH1 C1  H1C1 SING N N 92  
BH1 C1  H1C2 SING N N 93  
BH1 C2  C3   DOUB N E 94  
BH1 C2  H2   SING N N 95  
BH1 C3  C4   SING N N 96  
BH1 C3  C5   SING N N 97  
BH1 C4  H4C1 SING N N 98  
BH1 C4  H4C2 SING N N 99  
BH1 C4  H4C3 SING N N 100 
BH1 C5  C6   SING N N 101 
BH1 C5  H5C1 SING N N 102 
BH1 C5  H5C2 SING N N 103 
BH1 C6  C7   SING N N 104 
BH1 C6  H6C1 SING N N 105 
BH1 C6  H6C2 SING N N 106 
BH1 C7  C8   SING N N 107 
BH1 C7  H7C1 SING N N 108 
BH1 C7  H7C2 SING N N 109 
BH1 C8  C9   SING N N 110 
BH1 C8  C10  SING N N 111 
BH1 C8  H8   SING N N 112 
BH1 C9  H9C1 SING N N 113 
BH1 C9  H9C2 SING N N 114 
BH1 C9  H9C3 SING N N 115 
BH1 C10 C11  SING N N 116 
BH1 C10 H101 SING N N 117 
BH1 C10 H102 SING N N 118 
BH1 C11 C12  SING N N 119 
BH1 C11 H111 SING N N 120 
BH1 C11 H112 SING N N 121 
BH1 C12 C13  SING N N 122 
BH1 C12 H121 SING N N 123 
BH1 C12 H122 SING N N 124 
BH1 C13 C14  SING N N 125 
BH1 C13 C15  SING N N 126 
BH1 C13 H13  SING N N 127 
BH1 C14 H141 SING N N 128 
BH1 C14 H142 SING N N 129 
BH1 C14 H143 SING N N 130 
BH1 C15 C16  SING N N 131 
BH1 C15 H151 SING N N 132 
BH1 C15 H152 SING N N 133 
BH1 C16 C17  SING N N 134 
BH1 C16 H161 SING N N 135 
BH1 C16 H162 SING N N 136 
BH1 C17 C18  SING N N 137 
BH1 C17 H171 SING N N 138 
BH1 C17 H172 SING N N 139 
BH1 C18 C19  SING N N 140 
BH1 C18 C20  SING N N 141 
BH1 C18 H18  SING N N 142 
BH1 C19 H191 SING N N 143 
BH1 C19 H192 SING N N 144 
BH1 C19 H193 SING N N 145 
BH1 C20 H201 SING N N 146 
BH1 C20 H202 SING N N 147 
BH1 C20 H203 SING N N 148 
# 
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 
BH1 SMILES           ACDLabs              10.04 O=C(OC\C=C(/C)CCCC(C)CCCC(C)CCCC(C)C)CCC5C4=C1c2c(C(=O)C1C(=O)OC)c(c(n2)C=C6NC(=Cc3c(C(=O)C)c(c(n3)C=C(N4)C5C)C)C(C)C6CC)C 
BH1 InChI            InChI                1.02b 
;InChI=1/C55H78N4O6/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3/h25,27-32,34-35,39-40,51,56-59H,13-24,26H2,1-12H3/b33-25+,41-29-,42-27-,45-28-,52-50-/t31-,32-,34-,35+,39-,40+,51-/m1/s1
;
BH1 InChIKey         InChI                1.02b DHJJQDBRYIGLJP-URFYWZFGBU 
BH1 SMILES_CANONICAL CACTVS               3.341 CC[C@@H]/1[C@@H](C)\C2=C\c3[nH]c(\C=C\4NC(=C5/[C@@H](C(=O)OC)C(=O)c6c(C)c([nH]c56)\C=C/1N2)/[C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]\4C)c(C)c3C(C)=O 
BH1 SMILES           CACTVS               3.341 CC[CH]1[CH](C)C2=Cc3[nH]c(C=C4NC(=C5[CH](C(=O)OC)C(=O)c6c(C)c([nH]c56)C=C1N2)[CH](CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)[CH]4C)c(C)c3C(C)=O 
BH1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@@H]/1[C@H](/C/2=C/c3c(c(c([nH]3)\C=C/4\[C@H]([C@@H](/C(=C\5/c6c(c(c([nH]6)\C=C1/N2)C)C(=O)[C@@H]5C(=O)OC)/N4)CCC(=O)OC\C=C(/C)\CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C)C(=O)C)C 
BH1 SMILES           "OpenEye OEToolkits" 1.5.0 CCC1C(C2=Cc3c(c(c([nH]3)C=C4C(C(C(=C5c6c(c(c([nH]6)C=C1N2)C)C(=O)C5C(=O)OC)N4)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C)C(=O)C)C 
# 
_pdbx_chem_comp_identifier.comp_id           BH1 
_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        "methyl (3S,4S,13R,14R,21R)-9-acetyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-13,14,24,26-tetrahydrophorbine-21-carboxylate" 
# 
