data_BPH
# 
_chem_comp.id                                    BPH 
_chem_comp.name                                  "BACTERIOPHEOPHYTIN A" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C55 H76 N4 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_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                        889.215 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BPH 
_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        1QOV 
_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 
BPH CHA  CHA   C 0 1 Y N N 22.937 114.276 29.794 -9.825  0.968  -18.586 CHA  BPH 1   
BPH CHB  CHB   C 0 1 Y N N 23.078 112.022 25.432 -13.269 -2.123 -17.316 CHB  BPH 2   
BPH CHC  CHC   C 0 1 Y N N 23.389 107.821 27.905 -15.146 1.354  -14.426 CHC  BPH 3   
BPH CHD  CHD   C 0 1 Y N N 22.496 110.015 32.218 -11.633 4.434  -15.715 CHD  BPH 4   
BPH NA   "N A" N 0 1 Y N N 23.082 112.914 27.740 -11.797 -0.331 -17.985 NA   BPH 5   
BPH C1A  C1A   C 0 1 Y N N 22.937 114.120 28.399 -10.568 -0.287 -18.408 C1A  BPH 6   
BPH C2A  C2A   C 0 1 N N S 22.932 115.263 27.371 -9.916  -1.630 -18.640 C2A  BPH 7   
BPH C3A  C3A   C 0 1 N N S 22.809 114.541 26.031 -11.155 -2.536 -18.609 C3A  BPH 8   
BPH C4A  C4A   C 0 1 Y N N 23.008 113.062 26.384 -12.167 -1.647 -17.917 C4A  BPH 9   
BPH CMA  CMA   C 0 1 N N N 21.324 114.684 25.598 -11.615 -2.905 -20.019 CMA  BPH 10  
BPH CAA  CAA   C 0 1 N N N 24.398 115.847 27.354 -8.942  -1.945 -17.509 CAA  BPH 11  
BPH CBA  CBA   C 0 1 N N N 24.454 116.998 26.334 -8.237  -3.277 -17.740 CBA  BPH 12  
BPH CGA  CGA   C 0 1 N N N 25.845 117.487 26.000 -7.250  -3.588 -16.638 CGA  BPH 13  
BPH O1A  O1A   O 0 1 N N N 26.888 117.182 26.593 -7.345  -3.210 -15.478 O1A  BPH 14  
BPH O2A  O2A   O 0 1 N N N 25.983 118.414 24.904 -6.243  -4.357 -17.150 O2A  BPH 15  
BPH NB   "N B" N 0 1 Y N N 23.258 110.128 27.070 -13.997 -0.199 -15.957 NB   BPH 16  
BPH C1B  C1B   C 0 1 Y N N 23.224 110.667 25.788 -14.271 -1.361 -16.657 C1B  BPH 17  
BPH C2B  C2B   C 0 1 Y N N 23.384 109.631 24.792 -15.619 -1.619 -16.497 C2B  BPH 18  
BPH C3B  C3B   C 0 1 Y N N 23.500 108.469 25.461 -16.159 -0.613 -15.667 C3B  BPH 19  
BPH C4B  C4B   C 0 1 Y N N 23.366 108.745 26.867 -15.138 0.253  -15.323 C4B  BPH 20  
BPH CMB  CMB   C 0 1 N N N 23.383 109.883 23.286 -16.365 -2.762 -17.069 CMB  BPH 21  
BPH CAB  CAB   C 0 1 N N N 23.615 107.091 24.995 -17.521 -0.499 -15.217 CAB  BPH 22  
BPH OBB  OBB   O 0 1 N N N 22.914 106.179 25.428 -17.981 -0.992 -14.174 OBB  BPH 23  
BPH CBB  CBB   C 0 1 N N N 24.659 106.878 23.905 -18.486 0.287  -16.069 CBB  BPH 24  
BPH NC   "N C" N 0 1 Y N N 22.978 109.199 29.951 -13.426 2.746  -15.420 NC   BPH 25  
BPH C1C  C1C   C 0 1 Y N N 23.099 107.988 29.259 -14.387 2.460  -14.484 C1C  BPH 26  
BPH C2C  C2C   C 0 1 N N R 22.928 106.862 30.243 -14.514 3.579  -13.470 C2C  BPH 27  
BPH C3C  C3C   C 0 1 N N R 22.547 107.489 31.522 -13.181 4.312  -13.648 C3C  BPH 28  
BPH C4C  C4C   C 0 1 Y N N 22.693 108.966 31.307 -12.758 3.777  -14.997 C4C  BPH 29  
BPH CMC  CMC   C 0 1 N N N 22.069 105.702 29.786 -15.702 4.487  -13.791 CMC  BPH 30  
BPH CAC  CAC   C 0 1 N N N 23.346 106.886 32.661 -12.157 3.927  -12.585 CAC  BPH 31  
BPH CBC  CBC   C 0 1 N N N 23.397 107.530 34.018 -12.578 4.423  -11.224 CBC  BPH 32  
BPH ND   "N D" N 0 1 Y N N 22.865 111.868 30.626 -11.077 2.400  -16.933 ND   BPH 33  
BPH C1D  C1D   C 0 1 Y N N 22.578 111.377 31.870 -10.904 3.723  -16.585 C1D  BPH 34  
BPH C2D  C2D   C 0 1 Y N N 22.328 112.482 32.784 -9.742  4.194  -17.380 C2D  BPH 35  
BPH C3D  C3D   C 0 1 Y N N 22.439 113.595 32.019 -9.335  3.154  -18.126 C3D  BPH 36  
BPH C4D  C4D   C 0 1 Y N N 22.764 113.207 30.684 -10.177 2.024  -17.859 C4D  BPH 37  
BPH CMD  CMD   C 0 1 N N N 21.909 112.355 34.247 -9.183  5.567  -17.325 CMD  BPH 38  
BPH CAD  CAD   C 0 1 N N N 22.398 115.048 32.041 -8.353  2.712  -19.134 CAD  BPH 39  
BPH OBD  OBD   O 0 1 N N N 22.162 115.801 32.978 -7.488  3.418  -19.623 OBD  BPH 40  
BPH CBD  CBD   C 0 1 N N R 22.747 115.563 30.627 -8.631  1.240  -19.475 CBD  BPH 41  
BPH CGD  CGD   C 0 1 N N N 21.570 116.338 30.102 -9.013  1.026  -20.901 CGD  BPH 42  
BPH O1D  O1D   O 0 1 N N N 21.675 117.588 30.029 -10.109 0.619  -21.263 O1D  BPH 43  
BPH O2D  O2D   O 0 1 N N N 20.314 115.797 29.717 -7.964  1.353  -21.708 O2D  BPH 44  
BPH CED  CED   C 0 1 N N N 19.159 116.537 29.554 -8.195  1.194  -23.111 CED  BPH 45  
BPH C1   C1    C 0 1 N N N 27.369 118.686 24.522 -5.224  -4.737 -16.219 C1   BPH 46  
BPH C2   C2    C 0 1 N N N 27.298 119.187 23.176 -4.210  -5.568 -16.942 C2   BPH 47  
BPH C3   C3    C 0 1 N N N 26.346 119.819 22.394 -2.895  -5.318 -17.107 C3   BPH 48  
BPH C4   C4    C 0 1 N N N 25.570 121.076 22.796 -1.957  -6.230 -17.858 C4   BPH 49  
BPH C5   C5    C 0 1 N N N 26.066 119.186 21.042 -2.197  -4.080 -16.563 C5   BPH 50  
BPH C6   C6    C 0 1 N N N 25.515 119.986 19.892 -1.570  -3.107 -17.573 C6   BPH 51  
BPH C7   C7    C 0 1 N N N 25.571 119.089 18.625 -2.635  -2.529 -18.515 C7   BPH 52  
BPH C8   C8    C 0 1 N N S 24.178 118.479 18.372 -2.067  -1.566 -19.579 C8   BPH 53  
BPH C9   C9    C 0 1 N N N 23.135 119.509 18.848 -1.026  -2.252 -20.473 C9   BPH 54  
BPH C10  C10   C 0 1 N N N 23.907 118.160 16.898 -3.181  -0.979 -20.475 C10  BPH 55  
BPH C11  C11   C 0 1 N N N 24.471 117.267 16.171 -4.294  -0.199 -19.761 C11  BPH 56  
BPH C12  C12   C 0 1 N N N 24.388 117.503 14.666 -3.773  0.975  -18.925 C12  BPH 57  
BPH C13  C13   C 0 1 N N S 22.970 117.308 14.106 -4.861  1.815  -18.218 C13  BPH 58  
BPH C14  C14   C 0 1 N N N 22.478 118.557 13.382 -5.646  0.978  -17.205 C14  BPH 59  
BPH C15  C15   C 0 1 N N N 22.850 116.039 13.253 -4.265  3.088  -17.585 C15  BPH 60  
BPH C16  C16   C 0 1 N N N 23.728 114.888 13.751 -3.254  2.791  -16.470 C16  BPH 61  
BPH C17  C17   C 0 1 N N N 23.089 114.181 14.942 -2.641  4.086  -15.925 C17  BPH 62  
BPH C18  C18   C 0 1 N N N 22.701 112.720 14.693 -1.567  3.900  -14.835 C18  BPH 63  
BPH C19  C19   C 0 1 N N N 21.484 112.592 13.783 -0.403  3.029  -15.307 C19  BPH 64  
BPH C20  C20   C 0 1 N N N 23.884 111.936 14.132 -2.149  3.353  -13.531 C20  BPH 65  
BPH HHB  HHB   H 0 1 N N N 23.015 112.279 24.361 -13.446 -3.196 -17.374 HHB  BPH 66  
BPH HHC  HHC   H 0 1 N N N 23.682 106.799 27.609 -15.888 1.307  -13.631 HHC  BPH 67  
BPH HHD  HHD   H 0 1 N N N 22.264 109.754 33.264 -11.420 5.470  -15.480 HHD  BPH 68  
BPH H2A  H2A   H 0 1 N N N 22.154 116.036 27.571 -9.399  -1.659 -19.604 H2A  BPH 69  
BPH H3A  H3A   H 0 1 N N N 23.510 114.917 25.250 -10.967 -3.454 -18.039 H3A  BPH 70  
BPH HMA1 1HMA  H 0 0 N N N 21.234 114.156 24.619 -11.728 -2.007 -20.634 HMA1 BPH 71  
BPH HMA2 2HMA  H 0 0 N N N 20.601 114.321 26.365 -10.887 -3.564 -20.502 HMA2 BPH 72  
BPH HMA3 3HMA  H 0 0 N N N 20.970 115.741 25.566 -12.579 -3.423 -19.986 HMA3 BPH 73  
BPH HAA1 1HAA  H 0 0 N N N 24.747 116.155 28.366 -9.490  -1.967 -16.562 HAA1 BPH 74  
BPH HAA2 2HAA  H 0 0 N N N 25.167 115.064 27.158 -8.207  -1.136 -17.435 HAA2 BPH 75  
BPH HBA1 1HBA  H 0 0 N N N 23.911 116.713 25.402 -7.691  -3.248 -18.690 HBA1 BPH 76  
BPH HBA2 2HBA  H 0 0 N N N 23.818 117.847 26.676 -8.975  -4.086 -17.776 HBA2 BPH 77  
BPH HNB  HNB   H 0 1 N N N 23.213 110.631 27.956 -13.080 0.214  -15.861 HNB  BPH 78  
BPH HMB1 1HMB  H 0 0 N N N 23.506 109.084 22.518 -16.059 -3.708 -16.596 HMB1 BPH 79  
BPH HMB2 2HMB  H 0 0 N N N 22.437 110.423 23.046 -17.452 -2.652 -16.933 HMB2 BPH 80  
BPH HMB3 3HMB  H 0 0 N N N 24.162 110.653 23.083 -16.198 -2.858 -18.154 HMB3 BPH 81  
BPH HBB1 1HBB  H 0 0 N N N 24.746 105.825 23.548 -18.541 -0.069 -17.110 HBB1 BPH 82  
BPH HBB2 2HBB  H 0 0 N N N 24.469 107.563 23.046 -18.258 1.364  -16.099 HBB2 BPH 83  
BPH HBB3 3HBB  H 0 0 N N N 25.652 107.259 24.238 -19.532 0.239  -15.718 HBB3 BPH 84  
BPH H2C  H2C   H 0 1 N N N 23.890 106.311 30.362 -14.625 3.188  -12.451 H2C  BPH 85  
BPH H3C  H3C   H 0 1 N N N 21.493 107.295 31.831 -13.299 5.401  -13.681 H3C  BPH 86  
BPH HMC1 1HMC  H 0 0 N N N 21.942 104.867 30.515 -15.640 4.851  -14.821 HMC1 BPH 87  
BPH HMC2 2HMC  H 0 0 N N N 21.069 106.076 29.463 -16.644 3.944  -13.673 HMC2 BPH 88  
BPH HMC3 3HMC  H 0 0 N N N 22.456 105.303 28.819 -15.716 5.352  -13.121 HMC3 BPH 89  
BPH HAC1 1HAC  H 0 0 N N N 23.007 105.832 32.795 -11.201 4.358  -12.873 HAC1 BPH 90  
BPH HAC2 2HAC  H 0 0 N N N 24.394 106.749 32.307 -12.065 2.844  -12.589 HAC2 BPH 91  
BPH HBC1 1HBC  H 0 0 N N N 23.984 107.086 34.855 -12.675 5.513  -11.207 HBC1 BPH 92  
BPH HBC2 2HBC  H 0 0 N N N 23.735 108.583 33.883 -13.541 3.997  -10.922 HBC2 BPH 93  
BPH HBC3 3HBC  H 0 0 N N N 22.348 107.666 34.371 -11.827 4.134  -10.483 HBC3 BPH 94  
BPH HND  HND   H 0 1 N N N 22.285 111.457 29.893 -11.798 1.803  -16.563 HND  BPH 95  
BPH HMD1 1HMD  H 0 0 N N N 21.717 113.201 34.947 -9.974  6.306  -17.478 HMD1 BPH 96  
BPH HMD2 2HMD  H 0 0 N N N 20.991 111.721 34.258 -8.423  5.700  -18.101 HMD2 BPH 97  
BPH HMD3 3HMD  H 0 0 N N N 22.670 111.705 34.738 -8.716  5.748  -16.353 HMD3 BPH 98  
BPH HBD  HBD   H 0 1 N N N 23.645 116.223 30.599 -7.774  0.621  -19.198 HBD  BPH 99  
BPH HED1 1HED  H 0 0 N N N 18.173 116.112 29.251 -8.266  2.177  -23.584 HED1 BPH 100 
BPH HED2 2HED  H 0 0 N N N 18.993 117.093 30.506 -9.121  0.634  -23.268 HED2 BPH 101 
BPH HED3 3HED  H 0 0 N N N 19.395 117.351 28.830 -7.360  0.642  -23.549 HED3 BPH 102 
BPH H11  1H1   H 0 1 N N N 27.905 119.363 25.226 -4.817  -3.823 -15.785 H11  BPH 103 
BPH H12  2H1   H 0 1 N N N 28.048 117.810 24.641 -5.688  -5.331 -15.426 H12  BPH 104 
BPH H2   H2    H 0 1 N N N 28.219 119.049 22.585 -4.628  -6.476 -17.371 H2   BPH 105 
BPH H41  1H4   H 0 1 N N N 24.803 121.584 22.166 -2.458  -7.044 -18.384 H41  BPH 106 
BPH H42  2H4   H 0 1 N N N 25.084 120.853 23.774 -1.407  -5.661 -18.616 H42  BPH 107 
BPH H43  3H4   H 0 1 N N N 26.328 121.848 23.064 -1.231  -6.672 -17.167 H43  BPH 108 
BPH H51  1H5   H 0 1 N N N 27.003 118.691 20.695 -1.409  -4.415 -15.874 H51  BPH 109 
BPH H52  2H5   H 0 1 N N N 25.390 118.314 21.206 -2.926  -3.522 -15.961 H52  BPH 110 
BPH H61  1H6   H 0 1 N N N 24.495 120.389 20.093 -0.809  -3.637 -18.156 H61  BPH 111 
BPH H62  2H6   H 0 1 N N N 26.034 120.963 19.755 -1.077  -2.284 -17.041 H62  BPH 112 
BPH H71  1H7   H 0 1 N N N 25.960 119.637 17.735 -3.371  -1.997 -17.903 H71  BPH 113 
BPH H72  2H7   H 0 1 N N N 26.367 118.311 18.692 -3.168  -3.352 -19.008 H72  BPH 114 
BPH H8   H8    H 0 1 N N N 24.121 117.512 18.924 -1.558  -0.741 -19.066 H8   BPH 115 
BPH H91  1H9   H 0 1 N N N 22.127 119.067 18.665 -1.441  -3.147 -20.949 H91  BPH 116 
BPH H92  2H9   H 0 1 N N N 23.286 119.826 19.906 -0.140  -2.546 -19.901 H92  BPH 117 
BPH H93  3H9   H 0 1 N N N 23.264 120.511 18.376 -0.685  -1.575 -21.263 H93  BPH 118 
BPH H101 1H10  H 0 0 N N N 22.812 117.962 16.826 -3.650  -1.793 -21.043 H101 BPH 119 
BPH H102 2H10  H 0 0 N N N 24.035 119.122 16.350 -2.723  -0.314 -21.219 H102 BPH 120 
BPH H111 1H11  H 0 0 N N N 25.534 117.137 16.480 -4.976  0.175  -20.533 H111 BPH 121 
BPH H112 2H11  H 0 0 N N N 24.068 116.258 16.423 -4.882  -0.881 -19.138 H112 BPH 122 
BPH H121 1H12  H 0 0 N N N 24.787 118.509 14.397 -3.087  0.600  -18.156 H121 BPH 123 
BPH H122 2H12  H 0 0 N N N 25.122 116.864 14.121 -3.180  1.637  -19.569 H122 BPH 124 
BPH H13  H13   H 0 1 N N N 22.289 117.153 14.975 -5.567  2.126  -19.000 H13  BPH 125 
BPH H141 1H14  H 0 0 N N N 21.449 118.415 12.975 -6.215  0.188  -17.704 H141 BPH 126 
BPH H142 2H14  H 0 0 N N N 22.537 119.457 14.036 -4.984  0.502  -16.474 H142 BPH 127 
BPH H143 3H14  H 0 0 N N N 23.191 118.874 12.585 -6.365  1.599  -16.660 H143 BPH 128 
BPH H151 1H15  H 0 0 N N N 21.785 115.717 13.169 -5.065  3.720  -17.180 H151 BPH 129 
BPH H152 2H15  H 0 0 N N N 23.059 116.261 12.180 -3.763  3.672  -18.367 H152 BPH 130 
BPH H161 1H16  H 0 0 N N N 23.969 114.172 12.930 -3.752  2.252  -15.659 H161 BPH 131 
BPH H162 2H16  H 0 0 N N N 24.761 115.233 13.986 -2.467  2.140  -16.865 H162 BPH 132 
BPH H171 1H17  H 0 0 N N N 23.751 114.257 15.836 -3.443  4.718  -15.521 H171 BPH 133 
BPH H172 2H17  H 0 0 N N N 22.206 114.757 15.304 -2.198  4.649  -16.757 H172 BPH 134 
BPH H18  H18   H 0 1 N N N 22.417 112.282 15.678 -1.162  4.897  -14.617 H18  BPH 135 
BPH H191 1H19  H 0 0 N N N 21.201 111.528 13.601 -0.706  1.988  -15.456 H191 BPH 136 
BPH H192 2H19  H 0 0 N N N 20.621 113.175 14.180 0.404   3.034  -14.566 H192 BPH 137 
BPH H193 3H19  H 0 0 N N N 21.640 113.136 12.822 0.009   3.405  -16.249 H193 BPH 138 
BPH H201 1H20  H 0 0 N N N 23.601 110.872 13.950 -2.494  2.320  -13.640 H201 BPH 139 
BPH H202 2H20  H 0 0 N N N 24.299 112.415 13.215 -2.993  3.963  -13.194 H202 BPH 140 
BPH H203 3H20  H 0 0 N N N 24.782 112.019 14.786 -1.392  3.365  -12.739 H203 BPH 141 
# 
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 
BPH CHA C1A  SING Y N 1   
BPH CHA C4D  DOUB Y N 2   
BPH CHA CBD  SING N N 3   
BPH CHB C4A  DOUB Y Z 4   
BPH CHB C1B  SING Y N 5   
BPH CHB HHB  SING N N 6   
BPH CHC C4B  SING Y N 7   
BPH CHC C1C  DOUB Y Z 8   
BPH CHC HHC  SING N N 9   
BPH CHD C4C  SING Y N 10  
BPH CHD C1D  DOUB Y Z 11  
BPH CHD HHD  SING N N 12  
BPH NA  C1A  DOUB Y N 13  
BPH NA  C4A  SING Y N 14  
BPH C1A C2A  SING N N 15  
BPH C2A C3A  SING N N 16  
BPH C2A CAA  SING N N 17  
BPH C2A H2A  SING N N 18  
BPH C3A C4A  SING N N 19  
BPH C3A CMA  SING N N 20  
BPH C3A H3A  SING N N 21  
BPH CMA HMA1 SING N N 22  
BPH CMA HMA2 SING N N 23  
BPH CMA HMA3 SING N N 24  
BPH CAA CBA  SING N N 25  
BPH CAA HAA1 SING N N 26  
BPH CAA HAA2 SING N N 27  
BPH CBA CGA  SING N N 28  
BPH CBA HBA1 SING N N 29  
BPH CBA HBA2 SING N N 30  
BPH CGA O1A  DOUB N N 31  
BPH CGA O2A  SING N N 32  
BPH O2A C1   SING N N 33  
BPH NB  C1B  SING Y N 34  
BPH NB  C4B  SING Y N 35  
BPH NB  HNB  SING N N 36  
BPH C1B C2B  DOUB Y N 37  
BPH C2B C3B  SING Y N 38  
BPH C2B CMB  SING N N 39  
BPH C3B C4B  DOUB Y N 40  
BPH C3B CAB  SING N N 41  
BPH CMB HMB1 SING N N 42  
BPH CMB HMB2 SING N N 43  
BPH CMB HMB3 SING N N 44  
BPH CAB OBB  DOUB N N 45  
BPH CAB CBB  SING N N 46  
BPH CBB HBB1 SING N N 47  
BPH CBB HBB2 SING N N 48  
BPH CBB HBB3 SING N N 49  
BPH NC  C1C  SING Y N 50  
BPH NC  C4C  DOUB Y N 51  
BPH C1C C2C  SING N N 52  
BPH C2C C3C  SING N N 53  
BPH C2C CMC  SING N N 54  
BPH C2C H2C  SING N N 55  
BPH C3C C4C  SING N N 56  
BPH C3C CAC  SING N N 57  
BPH C3C H3C  SING N N 58  
BPH CMC HMC1 SING N N 59  
BPH CMC HMC2 SING N N 60  
BPH CMC HMC3 SING N N 61  
BPH CAC CBC  SING N N 62  
BPH CAC HAC1 SING N N 63  
BPH CAC HAC2 SING N N 64  
BPH CBC HBC1 SING N N 65  
BPH CBC HBC2 SING N N 66  
BPH CBC HBC3 SING N N 67  
BPH ND  C1D  SING Y N 68  
BPH ND  C4D  SING Y N 69  
BPH ND  HND  SING N N 70  
BPH C1D C2D  SING Y N 71  
BPH C2D C3D  DOUB Y N 72  
BPH C2D CMD  SING N N 73  
BPH C3D C4D  SING Y N 74  
BPH C3D CAD  SING N N 75  
BPH CMD HMD1 SING N N 76  
BPH CMD HMD2 SING N N 77  
BPH CMD HMD3 SING N N 78  
BPH CAD OBD  DOUB N N 79  
BPH CAD CBD  SING N N 80  
BPH CBD CGD  SING N N 81  
BPH CBD HBD  SING N N 82  
BPH CGD O1D  DOUB N N 83  
BPH CGD O2D  SING N N 84  
BPH O2D CED  SING N N 85  
BPH CED HED1 SING N N 86  
BPH CED HED2 SING N N 87  
BPH CED HED3 SING N N 88  
BPH C1  C2   SING N N 89  
BPH C1  H11  SING N N 90  
BPH C1  H12  SING N N 91  
BPH C2  C3   DOUB N E 92  
BPH C2  H2   SING N N 93  
BPH C3  C4   SING N N 94  
BPH C3  C5   SING N N 95  
BPH C4  H41  SING N N 96  
BPH C4  H42  SING N N 97  
BPH C4  H43  SING N N 98  
BPH C5  C6   SING N N 99  
BPH C5  H51  SING N N 100 
BPH C5  H52  SING N N 101 
BPH C6  C7   SING N N 102 
BPH C6  H61  SING N N 103 
BPH C6  H62  SING N N 104 
BPH C7  C8   SING N N 105 
BPH C7  H71  SING N N 106 
BPH C7  H72  SING N N 107 
BPH C8  C9   SING N N 108 
BPH C8  C10  SING N N 109 
BPH C8  H8   SING N N 110 
BPH C9  H91  SING N N 111 
BPH C9  H92  SING N N 112 
BPH C9  H93  SING N N 113 
BPH C10 C11  SING N N 114 
BPH C10 H101 SING N N 115 
BPH C10 H102 SING N N 116 
BPH C11 C12  SING N N 117 
BPH C11 H111 SING N N 118 
BPH C11 H112 SING N N 119 
BPH C12 C13  SING N N 120 
BPH C12 H121 SING N N 121 
BPH C12 H122 SING N N 122 
BPH C13 C14  SING N N 123 
BPH C13 C15  SING N N 124 
BPH C13 H13  SING N N 125 
BPH C14 H141 SING N N 126 
BPH C14 H142 SING N N 127 
BPH C14 H143 SING N N 128 
BPH C15 C16  SING N N 129 
BPH C15 H151 SING N N 130 
BPH C15 H152 SING N N 131 
BPH C16 C17  SING N N 132 
BPH C16 H161 SING N N 133 
BPH C16 H162 SING N N 134 
BPH C17 C18  SING N N 135 
BPH C17 H171 SING N N 136 
BPH C17 H172 SING N N 137 
BPH C18 C19  SING N N 138 
BPH C18 C20  SING N N 139 
BPH C18 H18  SING N N 140 
BPH C19 H191 SING N N 141 
BPH C19 H192 SING N N 142 
BPH C19 H193 SING N N 143 
BPH C20 H201 SING N N 144 
BPH C20 H202 SING N N 145 
BPH C20 H203 SING N N 146 
# 
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 
BPH SMILES           ACDLabs              10.04 O=C(OC\C=C(/C)CCCC(C)CCCC(C)CCCC(C)C)CCC6c3nc(cc5c(c(C(=O)C)c(cc4nc(cc2c(c1C(=O)C(c3c1n2)C(=O)OC)C)C(CC)C4C)n5)C)C6C 
BPH InChI            InChI                1.02b 
;InChI=1/C55H76N4O6/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/h25,27-32,34-35,39-40,51,57,59H,13-24,26H2,1-12H3/b33-25+,41-29-,42-27-,43-27-,44-28-,45-28-,46-29-,52-50-/t31-,32-,34+,35-,39+,40-,51+/m0/s1
;
BPH InChIKey         InChI                1.02b KWOZSBGNAHVCKG-LEZMYASEBT 
BPH SMILES_CANONICAL CACTVS               3.341 CC[C@@H]1[C@@H](C)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)OC\C=C(/C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)[C@@H]4C)c5[C@@H](C(=O)OC)C(=O)c6c(C)c([nH]c56)cc1n2)c(C)c3C(C)=O 
BPH SMILES           CACTVS               3.341 CC[CH]1[CH](C)c2cc3[nH]c(cc4nc([CH](CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)[CH]4C)c5[CH](C(=O)OC)C(=O)c6c(C)c([nH]c56)cc1n2)c(C)c3C(C)=O 
BPH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@H]1c2\cc/3\c(c4c([nH]3)c(c5n/c(c\c6c(c(c([nH]6)\cc(/n2)\[C@@H]1C)C(=O)C)C)/[C@H]([C@@H]5CCC(=O)OCC=C(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)C)[C@H](C4=O)C(=O)OC)C 
BPH SMILES           "OpenEye OEToolkits" 1.5.0 CCC1c2cc3c(c4c([nH]3)c(c5nc(cc6c(c(c([nH]6)cc(n2)C1C)C(=O)C)C)C(C5CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C(C4=O)C(=O)OC)C 
# 
_pdbx_chem_comp_identifier.comp_id           BPH 
_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,7S,11S)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-13,14-dihydrophorbine-21-carboxylate" 
# 
