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 2004-12-07 _chem_comp.pdbx_modified_date 2013-03-11 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces BH1 _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 Corina _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 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 O1D O1D O 0 1 N N N 6.070 90.307 -143.649 -3.362 2.755 -2.885 O1D BPH 1 BPH CGD CGD C 0 1 N N N 6.671 90.785 -144.601 -2.981 3.474 -1.992 CGD BPH 2 BPH O2D O2D O 0 1 N N N 7.794 91.472 -144.446 -2.230 4.551 -2.273 O2D BPH 3 BPH CED CED C 0 1 N N N 8.232 91.616 -143.088 -1.916 4.790 -3.670 CED BPH 4 BPH CBD CBD C 0 1 N N R 6.263 90.568 -146.030 -3.353 3.166 -0.564 CBD BPH 5 BPH CHA CHA C 0 1 Y N N 7.442 90.270 -146.943 -4.198 1.921 -0.502 CHA BPH 6 BPH C4D C4D C 0 1 Y N N 7.432 91.301 -147.890 -5.442 2.258 0.040 C4D BPH 7 BPH C3D C3D C 0 1 Y N N 6.346 92.199 -147.804 -5.501 3.632 0.348 C3D BPH 8 BPH CAD CAD C 0 1 N N N 5.608 91.828 -146.638 -4.225 4.267 0.001 CAD BPH 9 BPH OBD OBD O 0 1 N N N 4.596 92.308 -146.180 -3.929 5.436 0.138 OBD BPH 10 BPH C2D C2D C 0 1 Y N N 6.413 93.159 -148.826 -6.772 3.885 0.876 C2D BPH 11 BPH CMD CMD C 0 1 N N N 5.504 94.329 -149.104 -7.290 5.220 1.348 CMD BPH 12 BPH C1D C1D C 0 1 Y N N 7.559 92.777 -149.597 -7.472 2.681 0.887 C1D BPH 13 BPH ND ND N 0 1 Y N N 8.131 91.659 -148.983 -6.653 1.694 0.380 ND BPH 14 BPH CHD CHD C 0 1 Y N N 8.128 93.414 -150.730 -8.785 2.491 1.331 CHD BPH 15 BPH C4C C4C C 0 1 Y N N 9.298 93.081 -151.392 -9.365 1.237 1.291 C4C BPH 16 BPH C3C C3C C 0 1 N N R 9.801 93.799 -152.655 -10.781 0.950 1.748 C3C BPH 17 BPH CAC CAC C 0 1 N N N 8.690 93.495 -153.653 -10.945 1.266 3.236 CAC BPH 18 BPH CBC CBC C 0 1 N N N 7.974 94.642 -154.282 -12.406 1.069 3.641 CBC BPH 19 BPH C2C C2C C 0 1 N N R 11.039 92.894 -152.966 -10.931 -0.560 1.493 C2C BPH 20 BPH CMC CMC C 0 1 N N N 12.408 93.408 -153.374 -12.035 -0.830 0.468 CMC BPH 21 BPH C1C C1C C 0 1 Y N N 11.077 91.856 -151.859 -9.568 -0.953 0.932 C1C BPH 22 BPH NC NC N 0 1 Y N N 10.062 91.975 -150.998 -8.810 0.117 0.869 NC BPH 23 BPH CHC CHC C 0 1 Y N N 12.103 90.894 -151.767 -9.274 -2.253 0.585 CHC BPH 24 BPH C4B C4B C 0 1 Y N N 12.385 89.958 -150.769 -8.084 -2.734 0.060 C4B BPH 25 BPH C3B C3B C 0 1 Y N N 13.510 89.041 -150.693 -7.899 -4.116 -0.246 C3B BPH 26 BPH CAB CAB C 0 1 N N N 14.620 89.012 -151.712 -8.879 -5.187 -0.051 CAB BPH 27 BPH CBB CBB C 0 1 N N N 14.797 90.182 -152.582 -9.774 -5.606 -1.190 CBB BPH 28 BPH OBB OBB O 0 1 N N N 15.428 88.076 -151.845 -8.971 -5.737 1.026 OBB BPH 29 BPH C2B C2B C 0 1 Y N N 13.386 88.248 -149.575 -6.616 -4.256 -0.762 C2B BPH 30 BPH CMB CMB C 0 1 N N N 14.316 87.167 -149.042 -5.980 -5.541 -1.228 CMB BPH 31 BPH C1B C1B C 0 1 Y N N 12.176 88.648 -148.890 -6.022 -2.990 -0.772 C1B BPH 32 BPH NB NB N 0 1 Y N N 11.627 89.648 -149.659 -6.924 -2.083 -0.264 NB BPH 33 BPH CHB CHB C 0 1 Y N N 11.681 88.138 -147.697 -4.722 -2.772 -1.244 CHB BPH 34 BPH C4A C4A C 0 1 Y N N 10.460 88.433 -147.049 -4.110 -1.540 -1.243 C4A BPH 35 BPH C3A C3A C 0 1 N N S 10.039 87.895 -145.716 -2.704 -1.279 -1.753 C3A BPH 36 BPH CMA CMA C 0 1 N N N 10.809 88.675 -144.645 -2.602 -1.596 -3.246 CMA BPH 37 BPH C2A C2A C 0 1 N N S 8.614 88.417 -145.541 -2.518 0.232 -1.502 C2A BPH 38 BPH C1A C1A C 0 1 Y N N 8.445 89.333 -146.717 -3.842 0.645 -0.902 C1A BPH 39 BPH NA NA N 0 1 Y N N 9.550 89.290 -147.541 -4.629 -0.409 -0.811 NA BPH 40 BPH CAA CAA C 0 1 N N N 7.683 87.226 -145.896 -1.376 0.480 -0.514 CAA BPH 41 BPH CBA CBA C 0 1 N N N 7.495 86.227 -144.756 -0.056 0.018 -1.133 CBA BPH 42 BPH CGA CGA C 0 1 N N N 6.642 85.049 -145.036 1.053 0.172 -0.125 CGA BPH 43 BPH O1A O1A O 0 1 N N N 6.039 84.768 -146.091 0.813 0.608 0.976 O1A BPH 44 BPH O2A O2A O 0 1 N N N 6.525 84.204 -143.982 2.309 -0.174 -0.450 O2A BPH 45 BPH C1 C1 C 0 1 N N N 5.746 83.013 -144.211 3.326 0.002 0.571 C1 BPH 46 BPH C2 C2 C 0 1 N N N 6.764 81.883 -144.480 4.663 -0.436 0.029 C2 BPH 47 BPH C3 C3 C 0 1 N N N 7.723 81.521 -143.569 5.438 -1.211 0.746 C3 BPH 48 BPH C4 C4 C 0 1 N N N 7.897 82.146 -142.181 5.055 -1.559 2.161 C4 BPH 49 BPH C5 C5 C 0 1 N N N 8.756 80.434 -143.888 6.715 -1.753 0.156 C5 BPH 50 BPH C6 C6 C 0 1 N N N 8.428 79.703 -145.189 7.882 -0.842 0.541 C6 BPH 51 BPH C7 C7 C 0 1 N N N 9.383 78.509 -145.292 9.178 -1.393 -0.058 C7 BPH 52 BPH C8 C8 C 0 1 N N R 9.121 77.651 -146.538 10.345 -0.482 0.327 C8 BPH 53 BPH C9 C9 C 0 1 N N N 7.817 76.837 -146.418 10.154 0.892 -0.317 C9 BPH 54 BPH C10 C10 C 0 1 N N N 10.358 76.791 -146.820 11.656 -1.098 -0.165 C10 BPH 55 BPH C11 C11 C 0 1 N N N 11.451 77.628 -147.490 12.833 -0.253 0.327 C11 BPH 56 BPH C12 C12 C 0 1 N N N 11.271 77.677 -149.024 14.144 -0.869 -0.165 C12 BPH 57 BPH C13 C13 C 0 1 N N R 12.208 78.682 -149.733 15.321 -0.024 0.327 C13 BPH 58 BPH C14 C14 C 0 1 N N N 11.825 78.880 -151.200 15.258 1.362 -0.317 C14 BPH 59 BPH C15 C15 C 0 1 N N N 13.705 78.384 -149.486 16.635 -0.706 -0.058 C15 BPH 60 BPH C16 C16 C 0 1 N N N 14.657 79.230 -150.327 17.809 0.072 0.540 C16 BPH 61 BPH C17 C17 C 0 1 N N N 16.093 79.247 -149.761 19.123 -0.610 0.155 C17 BPH 62 BPH C18 C18 C 0 1 N N N 17.013 80.400 -150.236 20.296 0.169 0.754 C18 BPH 63 BPH C19 C19 C 0 1 N N N 16.962 80.698 -151.744 20.233 0.092 2.280 C19 BPH 64 BPH C20 C20 C 0 1 N N N 18.488 80.198 -149.830 21.613 -0.440 0.267 C20 BPH 65 BPH HED1 HED1 H 0 0 N N N 9.166 92.197 -143.063 -1.306 5.689 -3.757 HED1 BPH 66 BPH HED2 HED2 H 0 0 N N N 7.459 92.140 -142.507 -1.366 3.938 -4.069 HED2 BPH 67 BPH HED3 HED3 H 0 0 N N N 8.407 90.621 -142.652 -2.840 4.922 -4.233 HED3 BPH 68 BPH HBD HBD H 0 1 N N N 5.547 89.735 -146.083 -2.455 3.045 0.042 HBD BPH 69 BPH HMD1 HMD1 H 0 0 N N N 5.878 95.218 -148.575 -7.768 5.738 0.517 HMD1 BPH 70 BPH HMD2 HMD2 H 0 0 N N N 5.483 94.528 -150.186 -8.016 5.066 2.147 HMD2 BPH 71 BPH HMD3 HMD3 H 0 0 N N N 4.488 94.095 -148.755 -6.460 5.820 1.721 HMD3 BPH 72 BPH HD HD H 0 1 N N N 8.950 91.188 -149.312 -6.889 0.758 0.280 HD BPH 73 BPH HHD HHD H 0 1 N N N 7.584 94.260 -151.123 -9.355 3.329 1.710 HHD BPH 74 BPH H3C H3C H 0 1 N N N 10.035 94.866 -152.523 -11.500 1.514 1.153 H3C BPH 75 BPH HAC1 HAC1 H 0 0 N N N 9.135 92.903 -154.466 -10.312 0.599 3.821 HAC1 BPH 76 BPH HAC2 HAC2 H 0 0 N N N 7.937 92.889 -153.128 -10.652 2.300 3.421 HAC2 BPH 77 BPH HBC1 HBC1 H 0 0 N N N 7.207 94.262 -154.973 -13.047 1.668 2.994 HBC1 BPH 78 BPH HBC2 HBC2 H 0 0 N N N 7.494 95.248 -153.499 -12.672 0.017 3.543 HBC2 BPH 79 BPH HBC3 HBC3 H 0 0 N N N 8.693 95.262 -154.838 -12.542 1.383 4.677 HBC3 BPH 80 BPH H2C H2C H 0 1 N N N 10.711 92.319 -153.844 -11.132 -1.090 2.424 H2C BPH 81 BPH HMC1 HMC1 H 0 0 N N N 13.088 92.558 -153.530 -11.786 -0.337 -0.472 HMC1 BPH 82 BPH HMC2 HMC2 H 0 0 N N N 12.320 93.983 -154.308 -12.123 -1.904 0.303 HMC2 BPH 83 BPH HMC3 HMC3 H 0 0 N N N 12.808 94.056 -152.580 -12.981 -0.441 0.844 HMC3 BPH 84 BPH HHC HHC H 0 1 N N N 12.783 90.878 -152.606 -10.076 -2.990 0.743 HHC BPH 85 BPH HBB1 HBB1 H 0 0 N N N 15.663 90.022 -153.241 -9.254 -6.337 -1.810 HBB1 BPH 86 BPH HBB2 HBB2 H 0 0 N N N 13.893 90.324 -153.193 -10.685 -6.051 -0.791 HBB2 BPH 87 BPH HBB3 HBB3 H 0 0 N N N 14.966 91.076 -151.964 -10.028 -4.734 -1.792 HBB3 BPH 88 BPH HMB1 HMB1 H 0 0 N N N 15.062 87.621 -148.373 -6.190 -5.687 -2.287 HMB1 BPH 89 BPH HMB2 HMB2 H 0 0 N N N 13.730 86.421 -148.485 -4.902 -5.489 -1.075 HMB2 BPH 90 BPH HMB3 HMB3 H 0 0 N N N 14.828 86.677 -149.883 -6.388 -6.376 -0.658 HMB3 BPH 91 BPH HB HB H 0 1 N N N 10.765 90.104 -149.436 -6.763 -1.133 -0.154 HB BPH 92 BPH HHB HHB H 0 1 N N N 12.314 87.420 -147.197 -4.168 -3.626 -1.633 HHB BPH 93 BPH H3A H3A H 0 1 N N N 10.128 86.803 -145.619 -1.974 -1.857 -1.186 H3A BPH 94 BPH HMA1 HMA1 H 0 0 N N N 10.526 88.307 -143.648 -3.317 -0.986 -3.797 HMA1 BPH 95 BPH HMA2 HMA2 H 0 0 N N N 11.890 88.534 -144.794 -1.593 -1.378 -3.596 HMA2 BPH 96 BPH HMA3 HMA3 H 0 0 N N N 10.565 89.745 -144.724 -2.822 -2.651 -3.409 HMA3 BPH 97 BPH H2A H2A H 0 1 N N N 8.410 88.873 -144.561 -2.337 0.760 -2.439 H2A BPH 98 BPH HAA1 HAA1 H 0 0 N N N 6.697 87.627 -146.171 -1.317 1.545 -0.286 HAA1 BPH 99 BPH HAA2 HAA2 H 0 0 N N N 8.115 86.693 -146.756 -1.562 -0.078 0.404 HAA2 BPH 100 BPH HBA1 HBA1 H 0 0 N N N 8.491 85.857 -144.470 -0.139 -1.029 -1.425 HBA1 BPH 101 BPH HBA2 HBA2 H 0 0 N N N 7.048 86.768 -143.909 0.165 0.623 -2.012 HBA2 BPH 102 BPH H1C1 H1C1 H 0 0 N N N 5.139 82.777 -143.325 3.377 1.053 0.856 H1C1 BPH 103 BPH H1C2 H1C2 H 0 0 N N N 5.087 83.149 -145.081 3.073 -0.600 1.444 H1C2 BPH 104 BPH H2 H2 H 0 1 N N N 6.719 81.357 -145.422 4.981 -0.112 -0.951 H2 BPH 105 BPH H4C1 H4C1 H 0 0 N N N 8.741 81.666 -141.665 4.380 -2.415 2.154 H4C1 BPH 106 BPH H4C2 H4C2 H 0 0 N N N 8.096 83.223 -142.286 5.951 -1.807 2.730 H4C2 BPH 107 BPH H4C3 H4C3 H 0 0 N N N 6.978 81.999 -141.595 4.556 -0.707 2.622 H4C3 BPH 108 BPH H5C1 H5C1 H 0 0 N N N 9.747 80.902 -143.983 6.895 -2.757 0.541 H5C1 BPH 109 BPH H5C2 H5C2 H 0 0 N N N 8.772 79.705 -143.064 6.626 -1.791 -0.930 H5C2 BPH 110 BPH H6C1 H6C1 H 0 0 N N N 7.386 79.351 -145.171 7.702 0.162 0.156 H6C1 BPH 111 BPH H6C2 H6C2 H 0 0 N N N 8.573 80.377 -146.046 7.971 -0.805 1.627 H6C2 BPH 112 BPH H7C1 H7C1 H 0 0 N N N 10.416 78.886 -145.334 9.358 -2.397 0.327 H7C1 BPH 113 BPH H7C2 H7C2 H 0 0 N N N 9.259 77.880 -144.398 9.089 -1.431 -1.143 H7C2 BPH 114 BPH H8 H8 H 0 1 N N N 8.999 78.338 -147.388 10.379 -0.374 1.411 H8 BPH 115 BPH H9C1 H9C1 H 0 0 N N N 7.672 76.240 -147.330 10.120 0.784 -1.401 H9C1 BPH 116 BPH H9C2 H9C2 H 0 0 N N N 7.882 76.167 -145.548 9.220 1.331 0.034 H9C2 BPH 117 BPH H9C3 H9C3 H 0 0 N N N 6.967 77.523 -146.290 10.986 1.541 -0.042 H9C3 BPH 118 BPH H101 H101 H 0 0 N N N 10.742 76.387 -145.872 11.750 -2.112 0.224 H101 BPH 119 BPH H102 H102 H 0 0 N N N 10.078 75.961 -147.486 11.659 -1.125 -1.255 H102 BPH 120 BPH H111 H111 H 0 0 N N N 11.409 78.653 -147.093 12.740 0.761 -0.061 H111 BPH 121 BPH H112 H112 H 0 0 N N N 12.431 77.185 -147.260 12.831 -0.226 1.417 H112 BPH 122 BPH H121 H121 H 0 0 N N N 11.470 76.674 -149.428 14.238 -1.883 0.223 H121 BPH 123 BPH H122 H122 H 0 0 N N N 10.231 77.960 -149.242 14.147 -0.896 -1.255 H122 BPH 124 BPH H13 H13 H 0 1 N N N 12.019 79.650 -149.246 15.268 0.077 1.411 H13 BPH 125 BPH H141 H141 H 0 0 N N N 12.514 79.600 -151.666 15.311 1.262 -1.401 H141 BPH 126 BPH H142 H142 H 0 0 N N N 11.888 77.917 -151.729 14.322 1.849 -0.043 H142 BPH 127 BPH H143 H143 H 0 0 N N N 10.796 79.265 -151.262 16.096 1.965 0.033 H143 BPH 128 BPH H151 H151 H 0 0 N N N 13.924 78.571 -148.424 16.642 -1.726 0.326 H151 BPH 129 BPH H152 H152 H 0 0 N N N 13.889 77.324 -149.717 16.729 -0.727 -1.144 H152 BPH 130 BPH H161 H161 H 0 0 N N N 14.685 78.820 -151.347 17.802 1.092 0.156 H161 BPH 131 BPH H162 H162 H 0 0 N N N 14.278 80.262 -150.357 17.715 0.093 1.626 H162 BPH 132 BPH H171 H171 H 0 0 N N N 16.019 79.309 -148.665 19.129 -1.630 0.540 H171 BPH 133 BPH H172 H172 H 0 0 N N N 16.574 78.299 -150.043 19.217 -0.630 -0.931 H172 BPH 134 BPH H18 H18 H 0 1 N N N 16.667 81.309 -149.722 20.239 1.211 0.439 H18 BPH 135 BPH H191 H191 H 0 0 N N N 17.646 81.527 -151.978 19.295 0.525 2.627 H191 BPH 136 BPH H192 H192 H 0 0 N N N 17.267 79.802 -152.305 20.290 -0.950 2.595 H192 BPH 137 BPH H193 H193 H 0 0 N N N 15.937 80.978 -152.028 21.069 0.646 2.707 H193 BPH 138 BPH H201 H201 H 0 0 N N N 19.088 81.045 -150.194 21.658 -0.385 -0.821 H201 BPH 139 BPH H202 H202 H 0 0 N N N 18.562 80.140 -148.734 22.449 0.115 0.693 H202 BPH 140 BPH H203 H203 H 0 0 N N N 18.865 79.264 -150.273 21.670 -1.482 0.581 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 O1D CGD DOUB N N 1 BPH CGD O2D SING N N 2 BPH CGD CBD SING N N 3 BPH O2D CED SING N N 4 BPH CBD CHA SING N N 5 BPH CBD CAD SING N N 6 BPH CHA C4D DOUB Y N 7 BPH CHA C1A SING Y N 8 BPH C4D C3D SING Y N 9 BPH C4D ND SING Y N 10 BPH C3D CAD SING N N 11 BPH C3D C2D DOUB Y N 12 BPH CAD OBD DOUB N N 13 BPH C2D CMD SING N N 14 BPH C2D C1D SING Y N 15 BPH C1D ND SING Y N 16 BPH C1D CHD DOUB Y N 17 BPH CHD C4C SING Y N 18 BPH C4C C3C SING N N 19 BPH C4C NC DOUB Y N 20 BPH C3C CAC SING N N 21 BPH C3C C2C SING N N 22 BPH CAC CBC SING N N 23 BPH C2C CMC SING N N 24 BPH C2C C1C SING N N 25 BPH C1C NC SING Y N 26 BPH C1C CHC DOUB Y N 27 BPH CHC C4B SING Y N 28 BPH C4B C3B DOUB Y N 29 BPH C4B NB SING Y N 30 BPH C3B CAB SING N N 31 BPH C3B C2B SING Y N 32 BPH CAB CBB SING N N 33 BPH CAB OBB DOUB N N 34 BPH C2B CMB SING N N 35 BPH C2B C1B DOUB Y N 36 BPH C1B NB SING Y N 37 BPH C1B CHB SING Y N 38 BPH CHB C4A DOUB Y N 39 BPH C4A C3A SING N N 40 BPH C4A NA SING Y N 41 BPH C3A CMA SING N N 42 BPH C3A C2A SING N N 43 BPH C2A C1A SING N N 44 BPH C2A CAA SING N N 45 BPH C1A NA DOUB Y N 46 BPH CAA CBA SING N N 47 BPH CBA CGA SING N N 48 BPH CGA O1A DOUB N N 49 BPH CGA O2A SING N N 50 BPH O2A C1 SING N N 51 BPH C1 C2 SING N N 52 BPH C2 C3 DOUB N E 53 BPH C3 C4 SING N N 54 BPH C3 C5 SING N N 55 BPH C5 C6 SING N N 56 BPH C6 C7 SING N N 57 BPH C7 C8 SING N N 58 BPH C8 C9 SING N N 59 BPH C8 C10 SING N N 60 BPH C10 C11 SING N N 61 BPH C11 C12 SING N N 62 BPH C12 C13 SING N N 63 BPH C13 C14 SING N N 64 BPH C13 C15 SING N N 65 BPH C15 C16 SING N N 66 BPH C16 C17 SING N N 67 BPH C17 C18 SING N N 68 BPH C18 C19 SING N N 69 BPH C18 C20 SING N N 70 BPH CED HED1 SING N N 71 BPH CED HED2 SING N N 72 BPH CED HED3 SING N N 73 BPH CBD HBD SING N N 74 BPH CMD HMD1 SING N N 75 BPH CMD HMD2 SING N N 76 BPH CMD HMD3 SING N N 77 BPH ND HD SING N N 78 BPH CHD HHD SING N N 79 BPH C3C H3C SING N N 80 BPH CAC HAC1 SING N N 81 BPH CAC HAC2 SING N N 82 BPH CBC HBC1 SING N N 83 BPH CBC HBC2 SING N N 84 BPH CBC HBC3 SING N N 85 BPH C2C H2C SING N N 86 BPH CMC HMC1 SING N N 87 BPH CMC HMC2 SING N N 88 BPH CMC HMC3 SING N N 89 BPH CHC HHC SING N N 90 BPH CBB HBB1 SING N N 91 BPH CBB HBB2 SING N N 92 BPH CBB HBB3 SING N N 93 BPH CMB HMB1 SING N N 94 BPH CMB HMB2 SING N N 95 BPH CMB HMB3 SING N N 96 BPH NB HB SING N N 97 BPH CHB HHB SING N N 98 BPH C3A H3A SING N N 99 BPH CMA HMA1 SING N N 100 BPH CMA HMA2 SING N N 101 BPH CMA HMA3 SING N N 102 BPH C2A H2A SING N N 103 BPH CAA HAA1 SING N N 104 BPH CAA HAA2 SING N N 105 BPH CBA HBA1 SING N N 106 BPH CBA HBA2 SING N N 107 BPH C1 H1C1 SING N N 108 BPH C1 H1C2 SING N N 109 BPH C2 H2 SING N N 110 BPH C4 H4C1 SING N N 111 BPH C4 H4C2 SING N N 112 BPH C4 H4C3 SING N N 113 BPH C5 H5C1 SING N N 114 BPH C5 H5C2 SING N N 115 BPH C6 H6C1 SING N N 116 BPH C6 H6C2 SING N N 117 BPH C7 H7C1 SING N N 118 BPH C7 H7C2 SING N N 119 BPH C8 H8 SING N N 120 BPH C9 H9C1 SING N N 121 BPH C9 H9C2 SING N N 122 BPH C9 H9C3 SING N N 123 BPH C10 H101 SING N N 124 BPH C10 H102 SING N N 125 BPH C11 H111 SING N N 126 BPH C11 H112 SING N N 127 BPH C12 H121 SING N N 128 BPH C12 H122 SING N N 129 BPH C13 H13 SING N N 130 BPH C14 H141 SING N N 131 BPH C14 H142 SING N N 132 BPH C14 H143 SING N N 133 BPH C15 H151 SING N N 134 BPH C15 H152 SING N N 135 BPH C16 H161 SING N N 136 BPH C16 H162 SING N N 137 BPH C17 H171 SING N N 138 BPH C17 H172 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 12.01 "O=C(OC\C=C(/C)CCCC(C)CCCC(C)CCCC(C)C)CCC6c4nc(cc1c(c(C(=O)C)c(n1)cc5nc(cc3c(c2C(=O)C(c4c2n3)C(=O)OC)C)C(CC)C5C)C)C6C" BPH InChI InChI 1.03 "InChI=1S/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-/m1/s1" BPH InChIKey InChI 1.03 KWOZSBGNAHVCKG-SZQBJALDSA-N BPH SMILES_CANONICAL CACTVS 3.370 "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 3.370 "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" 1.7.6 "CCC1c2/cc\3/c(c4c([nH]3)c(c5n/c(c\c6c(c(c([nH]6)/cc(\n2)/C1C)C(=O)C)C)/C(C5CCC(=O)OC/C=C(\C)/CCCC(C)CCCC(C)CCCC(C)C)C)C(C4=O)C(=O)OC)C" BPH SMILES "OpenEye OEToolkits" 1.7.6 "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 12.01 _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-dihydrophorbine-21-carboxylate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BPH "Create component" 1999-07-08 RCSB BPH "Modify descriptor" 2011-06-04 RCSB BPH "Other modification" 2013-03-11 RCSB ##