data_BPB
# 
_chem_comp.id                                    BPB 
_chem_comp.name                                  "BACTERIOPHEOPHYTIN B" 
_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                     BPB 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "not provided" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        6PRC 
_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 
BPB CHA  CHA   C 0 1 Y N N 115.055 78.958 12.436 ? ? ? CHA  BPB 1   
BPB CHB  CHB   C 0 1 Y N N 114.557 75.650 16.071 ? ? ? CHB  BPB 2   
BPB CHC  CHC   C 0 1 Y N N 114.480 72.249 12.552 ? ? ? CHC  BPB 3   
BPB CHD  CHD   C 0 1 Y N N 115.423 75.478 9.005  ? ? ? CHD  BPB 4   
BPB NA   "N A" N 0 1 Y N N 114.773 77.083 14.052 ? ? ? NA   BPB 5   
BPB C1A  C1A   C 0 1 Y N N 114.824 78.443 13.744 ? ? ? C1A  BPB 6   
BPB C2A  C2A   C 0 1 N N S 114.610 79.237 15.000 ? ? ? C2A  BPB 7   
BPB C3A  C3A   C 0 1 N N S 114.778 78.248 16.102 ? ? ? C3A  BPB 8   
BPB C4A  C4A   C 0 1 Y N N 114.690 76.891 15.424 ? ? ? C4A  BPB 9   
BPB CMA  CMA   C 0 1 N N N 116.127 78.439 16.769 ? ? ? CMA  BPB 10  
BPB CAA  CAA   C 0 1 N N N 113.204 79.815 15.059 ? ? ? CAA  BPB 11  
BPB CBA  CBA   C 0 1 N N N 113.063 80.824 16.168 ? ? ? CBA  BPB 12  
BPB CGA  CGA   C 0 1 N N N 111.651 81.291 16.387 ? ? ? CGA  BPB 13  
BPB O1A  O1A   O 0 1 N N N 110.707 80.751 15.842 ? ? ? O1A  BPB 14  
BPB O2A  O2A   O 0 1 N N N 111.424 82.358 17.171 ? ? ? O2A  BPB 15  
BPB NB   "N B" N 0 1 Y N N 114.586 74.240 14.067 ? ? ? NB   BPB 16  
BPB C1B  C1B   C 0 1 Y N N 114.499 74.409 15.432 ? ? ? C1B  BPB 17  
BPB C2B  C2B   C 0 1 Y N N 114.173 73.144 16.063 ? ? ? C2B  BPB 18  
BPB C3B  C3B   C 0 1 Y N N 114.225 72.169 15.088 ? ? ? C3B  BPB 19  
BPB C4B  C4B   C 0 1 Y N N 114.417 72.860 13.813 ? ? ? C4B  BPB 20  
BPB CMB  CMB   C 0 1 N N N 113.754 73.003 17.553 ? ? ? CMB  BPB 21  
BPB CAB  CAB   C 0 1 N N N 114.095 70.705 15.123 ? ? ? CAB  BPB 22  
BPB OBB  OBB   O 0 1 N N N 113.558 70.118 16.066 ? ? ? OBB  BPB 23  
BPB CBB  CBB   C 0 1 N N N 114.689 69.852 14.035 ? ? ? CBB  BPB 24  
BPB NC   "N C" N 0 1 Y N N 114.968 74.104 10.982 ? ? ? NC   BPB 25  
BPB C1C  C1C   C 0 1 Y N N 114.721 72.784 11.292 ? ? ? C1C  BPB 26  
BPB C2C  C2C   C 0 1 N N R 114.766 71.998 10.027 ? ? ? C2C  BPB 27  
BPB C3C  C3C   C 0 1 N N R 115.047 73.008 8.934  ? ? ? C3C  BPB 28  
BPB C4C  C4C   C 0 1 Y N N 115.161 74.235 9.603  ? ? ? C4C  BPB 29  
BPB CMC  CMC   C 0 1 N N N 115.910 70.989 10.178 ? ? ? CMC  BPB 30  
BPB CAC  CAC   C 0 1 N N N 114.923 72.860 7.577  ? ? ? CAC  BPB 31  
BPB CBC  CBC   C 0 1 N N N 114.477 71.547 6.855  ? ? ? CBC  BPB 32  
BPB ND   "N D" N 0 1 Y N N 115.189 76.818 11.007 ? ? ? ND   BPB 33  
BPB C1D  C1D   C 0 1 Y N N 115.452 76.704 9.669  ? ? ? C1D  BPB 34  
BPB C2D  C2D   C 0 1 Y N N 115.809 77.996 9.103  ? ? ? C2D  BPB 35  
BPB C3D  C3D   C 0 1 Y N N 115.645 78.908 10.126 ? ? ? C3D  BPB 36  
BPB C4D  C4D   C 0 1 Y N N 115.250 78.171 11.289 ? ? ? C4D  BPB 37  
BPB CMD  CMD   C 0 1 N N N 116.202 78.214 7.641  ? ? ? CMD  BPB 38  
BPB CAD  CAD   C 0 1 N N N 115.658 80.304 10.507 ? ? ? CAD  BPB 39  
BPB OBD  OBD   O 0 1 N N N 115.806 81.322 9.840  ? ? ? OBD  BPB 40  
BPB CBD  CBD   C 0 1 N N R 115.175 80.406 11.963 ? ? ? CBD  BPB 41  
BPB CGD  CGD   C 0 1 N N N 116.332 80.998 12.752 ? ? ? CGD  BPB 42  
BPB O1D  O1D   O 0 1 N N N 116.092 82.084 13.332 ? ? ? O1D  BPB 43  
BPB O2D  O2D   O 0 1 N N N 117.565 80.317 12.857 ? ? ? O2D  BPB 44  
BPB CED  CED   C 0 1 N N N 118.531 80.614 13.763 ? ? ? CED  BPB 45  
BPB C1   C1    C 0 1 N N N 110.035 82.654 17.449 ? ? ? C1   BPB 46  
BPB C2   C2    C 0 1 N N N 109.655 81.910 18.587 ? ? ? C2   BPB 47  
BPB C3   C3    C 0 1 N N N 110.312 81.729 19.790 ? ? ? C3   BPB 48  
BPB C4   C4    C 0 1 N N N 111.678 82.289 20.180 ? ? ? C4   BPB 49  
BPB C5   C5    C 0 1 N N N 109.627 80.948 20.887 ? ? ? C5   BPB 50  
BPB C6   C6    C 0 1 N N N 108.228 80.427 20.588 ? ? ? C6   BPB 51  
BPB C7   C7    C 0 1 N N N 107.707 79.651 21.777 ? ? ? C7   BPB 52  
BPB C8   C8    C 0 1 N N R 106.307 79.091 21.583 ? ? ? C8   BPB 53  
BPB C9   C9    C 0 1 N N N 105.312 80.217 21.467 ? ? ? C9   BPB 54  
BPB C10  C10   C 0 1 N N N 105.977 78.242 22.804 ? ? ? C10  BPB 55  
BPB C11  C11   C 0 1 N N N 106.437 76.799 22.692 ? ? ? C11  BPB 56  
BPB C12  C12   C 0 1 N N N 105.753 76.103 21.550 ? ? ? C12  BPB 57  
BPB C13  C13   C 0 1 N N S 105.928 74.587 21.543 ? ? ? C13  BPB 58  
BPB C14  C14   C 0 1 N N N 105.717 74.052 20.148 ? ? ? C14  BPB 59  
BPB C15  C15   C 0 1 N N N 107.149 73.947 22.185 ? ? ? C15  BPB 60  
BPB C16  C16   C 0 1 N N N 107.256 72.448 21.963 ? ? ? C16  BPB 61  
BPB C17  C17   C 0 1 N N N 108.403 71.916 22.790 ? ? ? C17  BPB 62  
BPB C18  C18   C 0 1 N N N 108.587 70.407 22.779 ? ? ? C18  BPB 63  
BPB C19  C19   C 0 1 N N N 109.925 70.087 23.378 ? ? ? C19  BPB 64  
BPB C20  C20   C 0 1 N N N 108.450 69.794 21.413 ? ? ? C20  BPB 65  
BPB HHB  HHB   H 0 1 N N N 114.492 75.650 17.172 ? ? ? HHB  BPB 66  
BPB HHC  HHC   H 0 1 N N N 114.310 71.159 12.551 ? ? ? HHC  BPB 67  
BPB HHD  HHD   H 0 1 N N N 115.623 75.492 7.920  ? ? ? HHD  BPB 68  
BPB H2A  H2A   H 0 1 N N N 115.317 80.096 15.061 ? ? ? H2A  BPB 69  
BPB H3A  H3A   H 0 1 N N N 114.008 78.358 16.901 ? ? ? H3A  BPB 70  
BPB HMA1 1HMA  H 0 0 N N N 116.252 77.699 17.593 ? ? ? HMA1 BPB 71  
BPB HMA2 2HMA  H 0 0 N N N 116.965 78.394 16.035 ? ? ? HMA2 BPB 72  
BPB HMA3 3HMA  H 0 0 N N N 116.274 79.486 17.121 ? ? ? HMA3 BPB 73  
BPB HAA1 1HAA  H 0 0 N N N 112.899 80.245 14.076 ? ? ? HAA1 BPB 74  
BPB HAA2 2HAA  H 0 0 N N N 112.436 79.010 15.141 ? ? ? HAA2 BPB 75  
BPB HBA1 1HBA  H 0 0 N N N 113.497 80.429 17.115 ? ? ? HBA1 BPB 76  
BPB HBA2 2HBA  H 0 0 N N N 113.741 81.692 15.998 ? ? ? HBA2 BPB 77  
BPB HNB  HNB   H 0 1 N N N 114.743 74.982 13.385 ? ? ? HNB  BPB 78  
BPB HMB1 1HMB  H 0 0 N N N 113.503 72.030 18.038 ? ? ? HMB1 BPB 79  
BPB HMB2 2HMB  H 0 0 N N N 114.554 73.478 18.165 ? ? ? HMB2 BPB 80  
BPB HMB3 3HMB  H 0 0 N N N 112.886 73.684 17.716 ? ? ? HMB3 BPB 81  
BPB HBB1 1HBB  H 0 0 N N N 114.590 68.741 14.061 ? ? ? HBB1 BPB 82  
BPB HBB2 2HBB  H 0 0 N N N 114.294 70.212 13.056 ? ? ? HBB2 BPB 83  
BPB HBB3 3HBB  H 0 0 N N N 115.772 70.102 13.949 ? ? ? HBB3 BPB 84  
BPB H2C  H2C   H 0 1 N N N 113.829 71.440 9.792  ? ? ? H2C  BPB 85  
BPB H3C  H3C   H 0 1 N N N 115.764 72.638 8.164  ? ? ? H3C  BPB 86  
BPB HMC1 1HMC  H 0 0 N N N 115.943 70.400 9.231  ? ? ? HMC1 BPB 87  
BPB HMC2 2HMC  H 0 0 N N N 116.885 71.464 10.436 ? ? ? HMC2 BPB 88  
BPB HMC3 3HMC  H 0 0 N N N 115.818 70.352 11.089 ? ? ? HMC3 BPB 89  
BPB HAC1 1HAC  H 0 0 N N N 114.237 73.667 7.227  ? ? ? HAC1 BPB 90  
BPB HAC2 2HAC  H 0 0 N N N 115.901 73.154 7.131  ? ? ? HAC2 BPB 91  
BPB HBC1 1HBC  H 0 0 N N N 114.376 71.426 5.751  ? ? ? HBC1 BPB 92  
BPB HBC2 2HBC  H 0 0 N N N 115.162 70.739 7.204  ? ? ? HBC2 BPB 93  
BPB HBC3 3HBC  H 0 0 N N N 113.498 71.252 7.300  ? ? ? HBC3 BPB 94  
BPB HND  HND   H 0 1 N N N 115.801 76.250 11.593 ? ? ? HND  BPB 95  
BPB HMD1 1HMD  H 0 0 N N N 116.475 79.204 7.207  ? ? ? HMD1 BPB 96  
BPB HMD2 2HMD  H 0 0 N N N 117.045 77.517 7.422  ? ? ? HMD2 BPB 97  
BPB HMD3 3HMD  H 0 0 N N N 115.376 77.801 7.016  ? ? ? HMD3 BPB 98  
BPB HBD  HBD   H 0 1 N N N 114.235 80.995 12.074 ? ? ? HBD  BPB 99  
BPB HED1 1HED  H 0 0 N N N 119.504 80.076 13.845 ? ? ? HED1 BPB 100 
BPB HED2 2HED  H 0 0 N N N 118.767 81.696 13.641 ? ? ? HED2 BPB 101 
BPB HED3 3HED  H 0 0 N N N 118.053 80.577 14.770 ? ? ? HED3 BPB 102 
BPB H11  1H1   H 0 1 N N N 109.839 83.746 17.560 ? ? ? H11  BPB 103 
BPB H12  2H1   H 0 1 N N N 109.370 82.473 16.572 ? ? ? H12  BPB 104 
BPB H2   H2    H 0 1 N N N 108.687 81.384 18.526 ? ? ? H2   BPB 105 
BPB H41  1H4   H 0 1 N N N 112.207 82.143 21.150 ? ? ? H41  BPB 106 
BPB H42  2H4   H 0 1 N N N 112.387 81.955 19.386 ? ? ? H42  BPB 107 
BPB H43  3H4   H 0 1 N N N 111.616 83.391 20.023 ? ? ? H43  BPB 108 
BPB H51  1H5   H 0 1 N N N 110.279 80.102 21.206 ? ? ? H51  BPB 109 
BPB H52  2H5   H 0 1 N N N 109.607 81.556 21.821 ? ? ? H52  BPB 110 
BPB H61  1H6   H 0 1 N N N 107.532 81.243 20.282 ? ? ? H61  BPB 111 
BPB H62  2H6   H 0 1 N N N 108.195 79.827 19.648 ? ? ? H62  BPB 112 
BPB H71  1H7   H 0 1 N N N 108.418 78.839 22.057 ? ? ? H71  BPB 113 
BPB H72  2H7   H 0 1 N N N 107.756 80.271 22.701 ? ? ? H72  BPB 114 
BPB H8   H8    H 0 1 N N N 106.258 78.480 20.651 ? ? ? H8   BPB 115 
BPB H91  1H9   H 0 1 N N N 104.285 79.806 21.324 ? ? ? H91  BPB 116 
BPB H92  2H9   H 0 1 N N N 105.366 80.913 22.335 ? ? ? H92  BPB 117 
BPB H93  3H9   H 0 1 N N N 105.588 80.937 20.662 ? ? ? H93  BPB 118 
BPB H101 1H10  H 0 0 N N N 106.382 78.712 23.730 ? ? ? H101 BPB 119 
BPB H102 2H10  H 0 0 N N N 104.886 78.289 23.031 ? ? ? H102 BPB 120 
BPB H111 1H11  H 0 0 N N N 107.546 76.726 22.612 ? ? ? H111 BPB 121 
BPB H112 2H11  H 0 0 N N N 106.299 76.247 23.651 ? ? ? H112 BPB 122 
BPB H121 1H12  H 0 0 N N N 104.670 76.370 21.523 ? ? ? H121 BPB 123 
BPB H122 2H12  H 0 0 N N N 106.080 76.537 20.576 ? ? ? H122 BPB 124 
BPB H13  H13   H 0 1 N N N 105.136 74.272 22.261 ? ? ? H13  BPB 125 
BPB H141 1H14  H 0 0 N N N 105.844 72.944 20.142 ? ? ? H141 BPB 126 
BPB H142 2H14  H 0 0 N N N 104.732 74.361 19.725 ? ? ? H142 BPB 127 
BPB H143 3H14  H 0 0 N N N 106.378 74.553 19.403 ? ? ? H143 BPB 128 
BPB H151 1H15  H 0 0 N N N 108.080 74.458 21.847 ? ? ? H151 BPB 129 
BPB H152 2H15  H 0 0 N N N 107.186 74.183 23.274 ? ? ? H152 BPB 130 
BPB H161 1H16  H 0 0 N N N 106.298 71.916 22.170 ? ? ? H161 BPB 131 
BPB H162 2H16  H 0 0 N N N 107.348 72.182 20.884 ? ? ? H162 BPB 132 
BPB H171 1H17  H 0 0 N N N 109.352 72.415 22.486 ? ? ? H171 BPB 133 
BPB H172 2H17  H 0 0 N N N 108.312 72.278 23.840 ? ? ? H172 BPB 134 
BPB H18  H18   H 0 1 N N N 107.766 69.958 23.385 ? ? ? H18  BPB 135 
BPB H191 1H19  H 0 0 N N N 110.060 68.980 23.369 ? ? ? H191 BPB 136 
BPB H192 2H19  H 0 0 N N N 110.760 70.623 22.871 ? ? ? H192 BPB 137 
BPB H193 3H19  H 0 0 N N N 110.055 70.526 24.394 ? ? ? H193 BPB 138 
BPB H201 1H20  H 0 0 N N N 108.585 68.687 21.404 ? ? ? H201 BPB 139 
BPB H202 2H20  H 0 0 N N N 107.475 70.075 20.950 ? ? ? H202 BPB 140 
BPB H203 3H20  H 0 0 N N N 109.145 70.281 20.690 ? ? ? H203 BPB 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 
BPB CHA C1A  SING Y N 1   
BPB CHA C4D  DOUB Y N 2   
BPB CHA CBD  SING N N 3   
BPB CHB C4A  DOUB Y Z 4   
BPB CHB C1B  SING Y N 5   
BPB CHB HHB  SING N N 6   
BPB CHC C4B  SING Y N 7   
BPB CHC C1C  DOUB Y Z 8   
BPB CHC HHC  SING N N 9   
BPB CHD C4C  SING Y N 10  
BPB CHD C1D  DOUB Y Z 11  
BPB CHD HHD  SING N N 12  
BPB NA  C1A  DOUB Y N 13  
BPB NA  C4A  SING Y N 14  
BPB C1A C2A  SING N N 15  
BPB C2A C3A  SING N N 16  
BPB C2A CAA  SING N N 17  
BPB C2A H2A  SING N N 18  
BPB C3A C4A  SING N N 19  
BPB C3A CMA  SING N N 20  
BPB C3A H3A  SING N N 21  
BPB CMA HMA1 SING N N 22  
BPB CMA HMA2 SING N N 23  
BPB CMA HMA3 SING N N 24  
BPB CAA CBA  SING N N 25  
BPB CAA HAA1 SING N N 26  
BPB CAA HAA2 SING N N 27  
BPB CBA CGA  SING N N 28  
BPB CBA HBA1 SING N N 29  
BPB CBA HBA2 SING N N 30  
BPB CGA O1A  DOUB N N 31  
BPB CGA O2A  SING N N 32  
BPB O2A C1   SING N N 33  
BPB NB  C1B  SING Y N 34  
BPB NB  C4B  SING Y N 35  
BPB NB  HNB  SING N N 36  
BPB C1B C2B  DOUB Y N 37  
BPB C2B C3B  SING Y N 38  
BPB C2B CMB  SING N N 39  
BPB C3B C4B  DOUB Y N 40  
BPB C3B CAB  SING N N 41  
BPB CMB HMB1 SING N N 42  
BPB CMB HMB2 SING N N 43  
BPB CMB HMB3 SING N N 44  
BPB CAB OBB  DOUB N N 45  
BPB CAB CBB  SING N N 46  
BPB CBB HBB1 SING N N 47  
BPB CBB HBB2 SING N N 48  
BPB CBB HBB3 SING N N 49  
BPB NC  C1C  SING Y N 50  
BPB NC  C4C  DOUB Y N 51  
BPB C1C C2C  SING N N 52  
BPB C2C C3C  SING N N 53  
BPB C2C CMC  SING N N 54  
BPB C2C H2C  SING N N 55  
BPB C3C C4C  SING N N 56  
BPB C3C CAC  SING N N 57  
BPB C3C H3C  SING N N 58  
BPB CMC HMC1 SING N N 59  
BPB CMC HMC2 SING N N 60  
BPB CMC HMC3 SING N N 61  
BPB CAC CBC  SING N N 62  
BPB CAC HAC1 SING N N 63  
BPB CAC HAC2 SING N N 64  
BPB CBC HBC1 SING N N 65  
BPB CBC HBC2 SING N N 66  
BPB CBC HBC3 SING N N 67  
BPB ND  C1D  SING Y N 68  
BPB ND  C4D  SING Y N 69  
BPB ND  HND  SING N N 70  
BPB C1D C2D  SING Y N 71  
BPB C2D C3D  DOUB Y N 72  
BPB C2D CMD  SING N N 73  
BPB C3D C4D  SING Y N 74  
BPB C3D CAD  SING N N 75  
BPB CMD HMD1 SING N N 76  
BPB CMD HMD2 SING N N 77  
BPB CMD HMD3 SING N N 78  
BPB CAD OBD  DOUB N N 79  
BPB CAD CBD  SING N N 80  
BPB CBD CGD  SING N N 81  
BPB CBD HBD  SING N N 82  
BPB CGD O1D  DOUB N N 83  
BPB CGD O2D  SING N N 84  
BPB O2D CED  SING N N 85  
BPB CED HED1 SING N N 86  
BPB CED HED2 SING N N 87  
BPB CED HED3 SING N N 88  
BPB C1  C2   SING N N 89  
BPB C1  H11  SING N N 90  
BPB C1  H12  SING N N 91  
BPB C2  C3   DOUB N E 92  
BPB C2  H2   SING N N 93  
BPB C3  C4   SING N N 94  
BPB C3  C5   SING N N 95  
BPB C4  H41  SING N N 96  
BPB C4  H42  SING N N 97  
BPB C4  H43  SING N N 98  
BPB C5  C6   SING N N 99  
BPB C5  H51  SING N N 100 
BPB C5  H52  SING N N 101 
BPB C6  C7   SING N N 102 
BPB C6  H61  SING N N 103 
BPB C6  H62  SING N N 104 
BPB C7  C8   SING N N 105 
BPB C7  H71  SING N N 106 
BPB C7  H72  SING N N 107 
BPB C8  C9   SING N N 108 
BPB C8  C10  SING N N 109 
BPB C8  H8   SING N N 110 
BPB C9  H91  SING N N 111 
BPB C9  H92  SING N N 112 
BPB C9  H93  SING N N 113 
BPB C10 C11  SING N N 114 
BPB C10 H101 SING N N 115 
BPB C10 H102 SING N N 116 
BPB C11 C12  SING N N 117 
BPB C11 H111 SING N N 118 
BPB C11 H112 SING N N 119 
BPB C12 C13  SING N N 120 
BPB C12 H121 SING N N 121 
BPB C12 H122 SING N N 122 
BPB C13 C14  SING N N 123 
BPB C13 C15  SING N N 124 
BPB C13 H13  SING N N 125 
BPB C14 H141 SING N N 126 
BPB C14 H142 SING N N 127 
BPB C14 H143 SING N N 128 
BPB C15 C16  SING N N 129 
BPB C15 H151 SING N N 130 
BPB C15 H152 SING N N 131 
BPB C16 C17  SING N N 132 
BPB C16 H161 SING N N 133 
BPB C16 H162 SING N N 134 
BPB C17 C18  SING N N 135 
BPB C17 H171 SING N N 136 
BPB C17 H172 SING N N 137 
BPB C18 C19  SING N N 138 
BPB C18 C20  SING N N 139 
BPB C18 H18  SING N N 140 
BPB C19 H191 SING N N 141 
BPB C19 H192 SING N N 142 
BPB C19 H193 SING N N 143 
BPB C20 H201 SING N N 144 
BPB C20 H202 SING N N 145 
BPB 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 
BPB 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 
BPB 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
;
BPB InChIKey         InChI                1.02b KWOZSBGNAHVCKG-ORPXKAQYBQ 
BPB 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 
BPB 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 
BPB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCC1c2\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)OC\C=C(/C)\CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)C)[C@H](C4=O)C(=O)OC)C 
BPB 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 
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_pdbx_chem_comp_identifier.comp_id           BPB 
_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,11S)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-13,14-dihydrophorbine-21-carboxylate" 
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