data_BCB # _chem_comp.id BCB _chem_comp.name "BACTERIOCHLOROPHYLL B" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C55 H72 Mg 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 2026-07-31 _chem_comp.pdbx_ambiguous_flag Y _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 909.488 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BCB _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details MetalCoord _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3PRC _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI _chem_comp.pdbx_comp_type "metal-containing ligand" _chem_comp.pdbx_pcm Y # 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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 BCB MG MG MG 2 0 N N N N N N 111.923 67.271 18.899 4.693 -2.850 0.483 MG BCB 1 BCB CHA CHA C 0 1 N N N N N N 115.019 66.229 20.171 1.883 -4.388 1.815 CHA BCB 2 BCB CHB CHB C 0 1 N N N N N N 112.554 70.422 20.190 2.903 0.069 0.306 CHB BCB 3 BCB CHC CHC C 0 1 N N N N N N 109.325 68.508 17.061 7.423 -1.404 -0.889 CHC BCB 4 BCB CHD CHD C 0 1 N N N N N N 111.783 64.311 17.128 6.466 -5.900 0.699 CHD BCB 5 BCB NA "N A" N 0 1 N N S N N N 113.486 68.146 20.136 2.691 -2.261 1.023 NA BCB 6 BCB C1A C1A C 0 1 N N N N N N 114.679 67.536 20.521 1.704 -3.022 1.625 C1A BCB 7 BCB C2A C2A C 0 1 N N S N N N 115.517 68.524 21.304 0.526 -2.186 2.094 C2A BCB 8 BCB C3A C3A C 0 1 N N S N N N 114.572 69.645 21.592 0.716 -0.906 1.218 C3A BCB 9 BCB C4A C4A C 0 1 N N N N N N 113.451 69.449 20.593 2.190 -1.020 0.836 C4A BCB 10 BCB CMA CMA C 0 1 N N N N N N 113.970 69.482 22.992 -0.222 -0.846 0.005 CMA BCB 11 BCB CAA CAA C 0 1 N N N N N N 116.700 69.030 20.468 0.553 -1.970 3.624 CAA BCB 12 BCB CBA CBA C 0 1 N N N N N N 116.273 69.506 19.104 -0.791 -1.665 4.294 CBA BCB 13 BCB CGA CGA C 0 1 N N N N N N 117.364 70.149 18.321 -1.081 -0.200 4.433 CGA BCB 14 BCB O1A O1A O 0 1 N N N N N N 118.442 70.376 18.831 -0.590 0.522 5.273 O1A BCB 15 BCB O2A O2A O 0 1 N N N N N N 117.123 70.512 17.022 -1.966 0.220 3.502 O2A BCB 16 BCB NB "N B" N -1 1 Y N N N N N 111.165 69.137 18.596 5.106 -0.907 -0.195 NB BCB 17 BCB C1B C1B C 0 1 Y N N N N N 111.522 70.287 19.274 4.252 0.144 -0.218 C1B BCB 18 BCB C2B C2B C 0 1 Y N N N N N 110.656 71.367 18.859 4.868 1.241 -0.818 C2B BCB 19 BCB C3B C3B C 0 1 Y N N N N N 109.710 70.836 18.036 6.167 0.847 -1.248 C3B BCB 20 BCB C4B C4B C 0 1 Y N N N N N 110.047 69.425 17.842 6.298 -0.491 -0.777 C4B BCB 21 BCB CMB CMB C 0 1 N N N N N N 110.880 72.819 19.303 4.197 2.564 -1.072 CMB BCB 22 BCB CAB CAB C 0 1 N N N N N N 108.556 71.384 17.342 7.282 1.581 -1.878 CAB BCB 23 BCB OBB OBB O 0 1 N N N N N N 108.144 70.949 16.263 8.023 1.029 -2.687 OBB BCB 24 BCB CBB CBB C 0 1 N N N N N N 108.171 72.790 17.741 7.665 2.966 -1.436 CBB BCB 25 BCB NC "N C" N 0 1 N N S N N N 110.712 66.496 17.393 6.633 -3.551 -0.018 NC BCB 26 BCB C1C C1C C 0 1 N N N N N N 109.619 67.159 16.877 7.539 -2.762 -0.578 C1C BCB 27 BCB C2C C2C C 0 1 N N R N N N 108.794 66.156 16.114 8.777 -3.562 -0.914 C2C BCB 28 BCB C3C C3C C 0 1 N N N N N N 109.666 64.952 15.986 8.585 -4.768 -0.015 C3C BCB 29 BCB C4C C4C C 0 1 N N N N N N 110.774 65.224 16.816 7.213 -4.827 0.212 C4C BCB 30 BCB CMC CMC C 0 1 N N N N N N 107.539 65.777 16.888 8.901 -3.900 -2.404 CMC BCB 31 BCB CAC CAC C 0 1 N N N N N N 109.522 63.891 15.095 9.528 -5.628 0.425 CAC BCB 32 BCB CBC CBC C 0 1 N N N N N N 108.361 63.778 14.126 11.000 -5.697 0.155 CBC BCB 33 BCB ND "N D" N -1 1 N N R N N N 113.116 65.675 18.630 4.347 -4.775 1.113 ND BCB 34 BCB C1D C1D C 0 1 N N N N N N 112.863 64.484 17.994 5.120 -5.922 1.129 C1D BCB 35 BCB C2D C2D C 0 1 N N N N N N 113.727 63.438 18.511 4.341 -6.994 1.628 C2D BCB 36 BCB C3D C3D C 0 1 N N N N N N 114.618 64.080 19.308 3.059 -6.457 1.906 C3D BCB 37 BCB C4D C4D C 0 1 N N N N N N 114.232 65.447 19.372 3.107 -5.113 1.579 C4D BCB 38 BCB CMD CMD C 0 1 N N N N N N 113.605 61.967 18.246 4.730 -8.422 1.831 CMD BCB 39 BCB CAD CAD C 0 1 N N N N N N 115.766 63.930 20.162 1.715 -6.760 2.409 CAD BCB 40 BCB OBD OBD O 0 1 N N N N N N 116.274 62.920 20.650 1.249 -7.799 2.854 OBD BCB 41 BCB CBD CBD C 0 1 N N R N N N 116.163 65.323 20.654 0.871 -5.433 2.259 CBD BCB 42 BCB CGD CGD C 0 1 N N N N N N 116.056 65.280 22.190 -0.215 -5.666 1.222 CGD BCB 43 BCB O1D O1D O 0 1 N N N N N N 117.149 65.308 22.799 0.014 -5.971 0.081 O1D BCB 44 BCB O2D O2D O 0 1 N N N N N N 114.863 65.165 22.869 -1.443 -5.485 1.741 O2D BCB 45 BCB CED CED C 0 1 N N N N N N 114.806 65.546 24.177 -2.593 -5.663 0.872 CED BCB 46 BCB C1 C1 C 0 1 N N N N N N 118.160 71.280 16.358 -2.399 1.601 3.400 C1 BCB 47 BCB C2 C2 C 0 1 N N N N N N 118.006 72.652 16.701 -3.182 1.785 2.139 C2 BCB 48 BCB C3 C3 C 0 1 N N N N N N 119.038 73.432 17.222 -3.459 2.908 1.459 C3 BCB 49 BCB C4 C4 C 0 1 N N N N N N 120.475 72.975 17.510 -3.030 4.320 1.800 C4 BCB 50 BCB C5 C5 C 0 1 N N N N N N 118.861 74.876 17.615 -4.306 2.795 0.202 C5 BCB 51 BCB C6 C6 C 0 1 N N N N N N 118.592 74.952 19.079 -5.817 2.843 0.448 C6 BCB 52 BCB C7 C7 C 0 1 N N N N N N 117.157 74.596 19.363 -6.699 2.059 -0.539 C7 BCB 53 BCB C8 C8 C 0 1 N N R N N N 116.870 74.459 20.851 -8.232 2.171 -0.276 C8 BCB 54 BCB C9 C9 C 0 1 N N N N N N 117.683 73.328 21.436 -8.742 1.034 0.651 C9 BCB 55 BCB C10 C10 C 0 1 N N N N N N 115.399 74.154 21.021 -9.122 2.331 -1.549 C10 BCB 56 BCB C11 C11 C 0 1 N N N N N N 115.003 74.035 22.451 -10.355 3.238 -1.367 C11 BCB 57 BCB C12 C12 C 0 1 N N N N N N 113.519 74.127 22.532 -11.402 3.234 -2.499 C12 BCB 58 BCB C13 C13 C 0 1 N N R N N N 112.983 74.281 23.945 -12.857 3.595 -2.056 C13 BCB 59 BCB C14 C14 C 0 1 N N N N N N 113.393 73.090 24.753 -13.636 2.350 -1.564 C14 BCB 60 BCB C15 C15 C 0 1 N N N N N N 111.489 74.145 23.685 -13.689 4.429 -3.081 C15 BCB 61 BCB C16 C16 C 0 1 N N N N N N 110.643 74.966 24.595 -14.055 5.850 -2.614 C16 BCB 62 BCB C17 C17 C 0 1 N N N N N N 110.641 76.381 24.130 -14.896 6.700 -3.586 C17 BCB 63 BCB C18 C18 C 0 1 N N N N N N 110.209 77.354 25.212 -16.440 6.540 -3.503 C18 BCB 64 BCB C19 C19 C 0 1 N N N N N N 108.759 77.104 25.587 -17.137 7.786 -2.919 C19 BCB 65 BCB C20 C20 C 0 1 N N N N N N 110.422 78.782 24.731 -17.074 6.129 -4.846 C20 BCB 66 BCB HHB HHB H 0 1 N N N N N N 112.671 71.397 20.640 2.439 0.891 0.299 HHB BCB 67 BCB HHC HHC H 0 1 N N N N N N 108.452 68.888 16.551 8.212 -0.990 -1.197 HHC BCB 68 BCB HHD HHD H 0 1 N N N N N N 111.720 63.351 16.638 6.911 -6.739 0.730 HHD BCB 69 BCB H2A H2A H 0 1 N N N N N N 115.878 68.068 22.238 -0.317 -2.656 1.860 H2A BCB 70 BCB H3A H3A H 0 1 N N N N N N 115.052 70.628 21.475 0.557 -0.069 1.731 H3A BCB 71 BCB HMA1 HMA1 H 0 0 N N N N N N 113.277 70.312 23.193 -0.056 -0.028 -0.498 HMA1 BCB 72 BCB HMA2 HMA2 H 0 0 N N N N N N 113.425 68.528 23.048 -1.151 -0.853 0.302 HMA2 BCB 73 BCB HMA3 HMA3 H 0 0 N N N N N N 114.776 69.489 23.741 -0.064 -1.614 -0.576 HMA3 BCB 74 BCB HAA1 HAA1 H 0 0 N N N N N N 117.178 69.865 21.001 1.180 -1.235 3.828 HAA1 BCB 75 BCB HAA2 HAA2 H 0 0 N N N N N N 117.424 68.210 20.346 0.920 -2.784 4.041 HAA2 BCB 76 BCB HBA1 HBA1 H 0 0 N N N N N N 115.902 68.640 18.535 -0.791 -2.069 5.188 HBA1 BCB 77 BCB HBA2 HBA2 H 0 0 N N N N N N 115.461 70.237 19.231 -1.517 -2.090 3.785 HBA2 BCB 78 BCB HMB1 HMB1 H 0 0 N N N N N N 111.543 73.324 18.585 4.858 3.247 -1.251 HMB1 BCB 79 BCB HMB2 HMB2 H 0 0 N N N N N N 109.914 73.344 19.342 3.679 2.825 -0.294 HMB2 BCB 80 BCB HMB3 HMB3 H 0 0 N N N N N N 111.343 72.830 20.301 3.605 2.485 -1.838 HMB3 BCB 81 BCB HBB1 HBB1 H 0 0 N N N N N N 107.542 73.235 16.956 7.207 3.182 -0.612 HBB1 BCB 82 BCB HBB2 HBB2 H 0 0 N N N N N N 107.611 72.762 18.687 7.415 3.603 -2.119 HBB2 BCB 83 BCB HBB3 HBB3 H 0 0 N N N N N N 109.080 73.396 17.871 8.621 3.007 -1.293 HBB3 BCB 84 BCB HMC1 HMC1 H 0 0 N N N N N N 106.957 65.045 16.308 9.717 -4.409 -2.552 HMC1 BCB 85 BCB HMC2 HMC2 H 0 0 N N N N N N 107.824 65.336 17.855 8.934 -3.075 -2.920 HMC2 BCB 86 BCB HMC3 HMC3 H 0 0 N N N N N N 106.929 66.676 17.060 8.132 -4.427 -2.681 HMC3 BCB 87 BCB HAC1 HAC1 H 0 0 N N N N N N 110.271 63.113 15.094 9.209 -6.297 1.020 HAC1 BCB 88 BCB H2C H2C H 0 1 N N N N N N 108.527 66.551 15.123 9.592 -3.069 -0.650 H2C BCB 89 BCB HBC1 HBC1 H 0 0 N N N N N N 108.468 62.859 13.531 11.294 -5.020 -0.470 HBC1 BCB 90 BCB HBC2 HBC2 H 0 0 N N N N N N 107.416 63.743 14.688 11.219 -6.566 -0.211 HBC2 BCB 91 BCB HBC3 HBC3 H 0 0 N N N N N N 108.357 64.650 13.456 11.486 -5.581 0.984 HBC3 BCB 92 BCB HMD1 HMD1 H 0 0 N N N N N N 114.208 61.701 17.365 4.209 -8.800 2.558 HMD1 BCB 93 BCB HMD2 HMD2 H 0 0 N N N N N N 113.966 61.406 19.120 5.676 -8.473 2.050 HMD2 BCB 94 BCB HMD3 HMD3 H 0 0 N N N N N N 112.551 61.715 18.058 4.560 -8.923 1.016 HMD3 BCB 95 BCB HBD HBD H 0 1 N N N N N N 117.152 65.646 20.298 0.460 -5.154 3.121 HBD BCB 96 BCB HED1 HED1 H 0 0 N N N N N N 113.787 65.389 24.561 -2.539 -5.036 0.132 HED1 BCB 97 BCB HED2 HED2 H 0 0 N N N N N N 115.516 64.946 24.765 -3.406 -5.500 1.377 HED2 BCB 98 BCB HED3 HED3 H 0 0 N N N N N N 115.069 66.611 24.260 -2.600 -6.571 0.529 HED3 BCB 99 BCB H11 H11 H 0 1 N N N N N N 119.149 70.926 16.685 -1.612 2.187 3.399 H11 BCB 100 BCB H12 H12 H 0 1 N N N N N N 118.069 71.159 15.268 -2.958 1.826 4.176 H12 BCB 101 BCB H2 H2 H 0 1 N N N N N N 117.041 73.113 16.550 -3.530 0.978 1.790 H2 BCB 102 BCB H41 H41 H 0 1 N N N N N N 121.054 73.817 17.917 -2.491 4.327 2.602 H41 BCB 103 BCB H42 H42 H 0 1 N N N N N N 120.459 72.154 18.242 -3.814 4.874 1.943 H42 BCB 104 BCB H43 H43 H 0 1 N N N N N N 120.942 72.626 16.577 -2.510 4.689 1.069 H43 BCB 105 BCB H51 H51 H 0 1 N N N N N N 119.777 75.437 17.379 -4.088 1.957 -0.252 H51 BCB 106 BCB H52 H52 H 0 1 N N N N N N 118.014 75.307 17.062 -4.074 3.522 -0.409 H52 BCB 107 BCB H61 H61 H 0 1 N N N N N N 119.252 74.248 19.607 -6.089 3.787 0.427 H61 BCB 108 BCB H62 H62 H 0 1 N N N N N N 118.789 75.975 19.432 -5.993 2.509 1.355 H62 BCB 109 BCB H71 H71 H 0 1 N N N N N N 116.510 75.385 18.951 -6.433 1.114 -0.507 H71 BCB 110 BCB H72 H72 H 0 1 N N N N N N 116.928 73.639 18.871 -6.501 2.385 -1.445 H72 BCB 111 BCB H8 H8 H 0 1 N N N N N N 117.117 75.400 21.364 -8.349 3.022 0.225 H8 BCB 112 BCB H91 H91 H 0 1 N N N N N N 117.467 73.239 22.511 -9.687 1.162 0.841 H91 BCB 113 BCB H92 H92 H 0 1 N N N N N N 117.420 72.387 20.930 -8.244 1.044 1.486 H92 BCB 114 BCB H93 H93 H 0 1 N N N N N N 118.754 73.534 21.293 -8.617 0.175 0.213 H93 BCB 115 BCB H101 H101 H 0 0 N N N N N N 114.815 74.964 20.560 -9.427 1.444 -1.841 H101 BCB 116 BCB H102 H102 H 0 0 N N N N N N 115.175 73.205 20.513 -8.579 2.706 -2.276 H102 BCB 117 BCB H111 H111 H 0 0 N N N N N N 115.338 73.067 22.851 -10.037 4.160 -1.251 H111 BCB 118 BCB H112 H112 H 0 0 N N N N N N 115.459 74.850 23.033 -10.801 2.986 -0.528 H112 BCB 119 BCB H121 H121 H 0 0 N N N N N N 113.194 74.997 21.943 -11.408 2.347 -2.922 H121 BCB 120 BCB H122 H122 H 0 0 N N N N N N 113.092 73.211 22.099 -11.107 3.877 -3.181 H122 BCB 121 BCB H13 H13 H 0 1 N N N N N N 113.255 75.241 24.409 -12.744 4.188 -1.265 H13 BCB 122 BCB H141 H141 H 0 0 N N N N N N 113.009 73.192 25.779 -14.512 2.617 -1.238 H141 BCB 123 BCB H142 H142 H 0 0 N N N N N N 112.981 72.178 24.297 -13.145 1.920 -0.843 H142 BCB 124 BCB H143 H143 H 0 0 N N N N N N 114.491 73.024 24.777 -13.745 1.722 -2.298 H143 BCB 125 BCB H151 H151 H 0 0 N N N N N N 111.288 74.456 22.649 -14.523 3.951 -3.286 H151 BCB 126 BCB H152 H152 H 0 0 N N N N N N 111.210 73.089 23.811 -13.187 4.504 -3.922 H152 BCB 127 BCB H161 H161 H 0 0 N N N N N N 109.614 74.577 24.589 -13.221 6.337 -2.432 H161 BCB 128 BCB H162 H162 H 0 0 N N N N N N 111.048 74.916 25.616 -14.535 5.783 -1.758 H162 BCB 129 BCB H171 H171 H 0 0 N N N N N N 111.658 76.646 23.805 -14.605 6.491 -4.502 H171 BCB 130 BCB H172 H172 H 0 0 N N N N N N 109.949 76.471 23.280 -14.669 7.642 -3.428 H172 BCB 131 BCB H18 H18 H 0 1 N N N N N N 110.834 77.188 26.102 -16.628 5.797 -2.872 H18 BCB 132 BCB H191 H191 H 0 0 N N N N N N 108.455 77.813 26.371 -18.095 7.626 -2.850 H191 BCB 133 BCB H192 H192 H 0 0 N N N N N N 108.122 77.242 24.701 -16.979 8.552 -3.498 H192 BCB 134 BCB H193 H193 H 0 0 N N N N N N 108.649 76.075 25.961 -16.781 7.974 -2.034 H193 BCB 135 BCB H201 H201 H 0 0 N N N N N N 110.108 79.485 25.517 -16.681 5.292 -5.149 H201 BCB 136 BCB H202 H202 H 0 0 N N N N N N 111.487 78.937 24.504 -16.912 6.820 -5.512 H202 BCB 137 BCB H203 H203 H 0 0 N N N N N N 109.825 78.956 23.824 -18.033 6.007 -4.735 H203 BCB 138 # 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 _chem_comp_bond.pdbx_metal_coordination_flag _chem_comp_bond.pdbx_metal_pi_flag BCB MG NA SING N N 1 Y N BCB MG NB SING N N 2 Y N BCB MG NC SING N N 3 Y N BCB MG ND SING N N 4 Y N BCB CHA C1A SING N N 5 N N BCB CHA C4D DOUB N N 6 N N BCB CHA CBD SING N N 7 N N BCB CHB C4A DOUB N N 8 N N BCB CHB C1B SING N N 9 N N BCB CHB HHB SING N N 10 N N BCB CHC C4B SING N N 11 N N BCB CHC C1C DOUB N N 12 N N BCB CHC HHC SING N N 13 N N BCB CHD C4C SING N N 14 N N BCB CHD C1D DOUB N N 15 N N BCB CHD HHD SING N N 16 N N BCB NA C1A DOUB N N 17 N N BCB NA C4A SING N N 18 N N BCB C1A C2A SING N N 19 N N BCB C2A C3A SING N N 20 N N BCB C2A CAA SING N N 21 N N BCB C2A H2A SING N N 22 N N BCB C3A C4A SING N N 23 N N BCB C3A CMA SING N N 24 N N BCB C3A H3A SING N N 25 N N BCB CMA HMA1 SING N N 26 N N BCB CMA HMA2 SING N N 27 N N BCB CMA HMA3 SING N N 28 N N BCB CAA CBA SING N N 29 N N BCB CAA HAA1 SING N N 30 N N BCB CAA HAA2 SING N N 31 N N BCB CBA CGA SING N N 32 N N BCB CBA HBA1 SING N N 33 N N BCB CBA HBA2 SING N N 34 N N BCB CGA O1A DOUB N N 35 N N BCB CGA O2A SING N N 36 N N BCB O2A C1 SING N N 37 N N BCB NB C1B SING Y N 38 N N BCB NB C4B SING Y N 39 N N BCB C1B C2B DOUB Y N 40 N N BCB C2B C3B SING Y N 41 N N BCB C2B CMB SING N N 42 N N BCB C3B C4B DOUB Y N 43 N N BCB C3B CAB SING N N 44 N N BCB CMB HMB1 SING N N 45 N N BCB CMB HMB2 SING N N 46 N N BCB CMB HMB3 SING N N 47 N N BCB CAB OBB DOUB N N 48 N N BCB CAB CBB SING N N 49 N N BCB CBB HBB1 SING N N 50 N N BCB CBB HBB2 SING N N 51 N N BCB CBB HBB3 SING N N 52 N N BCB NC C1C SING N N 53 N N BCB NC C4C DOUB N N 54 N N BCB C1C C2C SING N N 55 N N BCB C2C C3C SING N N 56 N N BCB C2C CMC SING N N 57 N N BCB C3C C4C SING N N 58 N N BCB C3C CAC DOUB N E 59 N N BCB CMC HMC1 SING N N 60 N N BCB CMC HMC2 SING N N 61 N N BCB CMC HMC3 SING N N 62 N N BCB CAC CBC SING N N 63 N N BCB CAC HAC1 SING N N 64 N N BCB CBC HBC1 SING N N 65 N N BCB CBC HBC2 SING N N 66 N N BCB CBC HBC3 SING N N 67 N N BCB ND C1D SING N N 68 N N BCB ND C4D SING N N 69 N N BCB C1D C2D SING N N 70 N N BCB C2D C3D DOUB N N 71 N N BCB C2D CMD SING N N 72 N N BCB C3D C4D SING N N 73 N N BCB C3D CAD SING N N 74 N N BCB CMD HMD1 SING N N 75 N N BCB CMD HMD2 SING N N 76 N N BCB CMD HMD3 SING N N 77 N N BCB CAD OBD DOUB N N 78 N N BCB CAD CBD SING N N 79 N N BCB CBD CGD SING N N 80 N N BCB CBD HBD SING N N 81 N N BCB CGD O1D DOUB N N 82 N N BCB CGD O2D SING N N 83 N N BCB O2D CED SING N N 84 N N BCB CED HED1 SING N N 85 N N BCB CED HED2 SING N N 86 N N BCB CED HED3 SING N N 87 N N BCB C1 C2 SING N N 88 N N BCB C1 H11 SING N N 89 N N BCB C1 H12 SING N N 90 N N BCB C2 C3 DOUB N E 91 N N BCB C2 H2 SING N N 92 N N BCB C3 C4 SING N N 93 N N BCB C3 C5 SING N N 94 N N BCB C4 H41 SING N N 95 N N BCB C4 H42 SING N N 96 N N BCB C4 H43 SING N N 97 N N BCB C5 C6 SING N N 98 N N BCB C5 H51 SING N N 99 N N BCB C5 H52 SING N N 100 N N BCB C6 C7 SING N N 101 N N BCB C6 H61 SING N N 102 N N BCB C6 H62 SING N N 103 N N BCB C7 C8 SING N N 104 N N BCB C7 H71 SING N N 105 N N BCB C7 H72 SING N N 106 N N BCB C8 C9 SING N N 107 N N BCB C8 C10 SING N N 108 N N BCB C8 H8 SING N N 109 N N BCB C9 H91 SING N N 110 N N BCB C9 H92 SING N N 111 N N BCB C9 H93 SING N N 112 N N BCB C10 C11 SING N N 113 N N BCB C10 H101 SING N N 114 N N BCB C10 H102 SING N N 115 N N BCB C11 C12 SING N N 116 N N BCB C11 H111 SING N N 117 N N BCB C11 H112 SING N N 118 N N BCB C12 C13 SING N N 119 N N BCB C12 H121 SING N N 120 N N BCB C12 H122 SING N N 121 N N BCB C13 C14 SING N N 122 N N BCB C13 C15 SING N N 123 N N BCB C13 H13 SING N N 124 N N BCB C14 H141 SING N N 125 N N BCB C14 H142 SING N N 126 N N BCB C14 H143 SING N N 127 N N BCB C15 C16 SING N N 128 N N BCB C15 H151 SING N N 129 N N BCB C15 H152 SING N N 130 N N BCB C16 C17 SING N N 131 N N BCB C16 H161 SING N N 132 N N BCB C16 H162 SING N N 133 N N BCB C17 C18 SING N N 134 N N BCB C17 H171 SING N N 135 N N BCB C17 H172 SING N N 136 N N BCB C18 C19 SING N N 137 N N BCB C18 C20 SING N N 138 N N BCB C18 H18 SING N N 139 N N BCB C19 H191 SING N N 140 N N BCB C19 H192 SING N N 141 N N BCB C19 H193 SING N N 142 N N BCB C20 H201 SING N N 143 N N BCB C20 H202 SING N N 144 N N BCB C20 H203 SING N N 145 N N BCB C2C H2C SING N N 146 N N # 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 BCB InChI InChI 1.06 "InChI=1S/C55H73N4O6.Mg/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;/h13,25,27-32,34-35,40,51H,14-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+4/p-1/b33-25+,39-13+;/t31-,32-,34-,35+,40+,51-;/m1./s1" BCB InChIKey InChI 1.06 QNWPCDKNPGOYNP-DSENBSCCSA-M BCB SMILES_CANONICAL CACTVS 3.385 "COC(=O)[C@H]1C(=O)C2=C(C)C3=CC4=[N@+]5C(=Cc6n7c(C=C8[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C9=[N@@+]8[Mg]57[N@]3C2=C19)c(C)c6C(C)=O)[C@H](C)\C4=C/C" BCB SMILES CACTVS 3.385 "COC(=O)[CH]1C(=O)C2=C(C)C3=CC4=[N+]5C(=Cc6n7c(C=C8[CH](C)[CH](CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)C9=[N+]8[Mg]57[N]3C2=C19)c(C)c6C(C)=O)[CH](C)C4=CC" BCB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C/C=C\1/c2cc3c(c4c5n3[Mg]67[n+]2c(cc8n6c(cc9[n+]7c(c5[C@H](C4=O)C(=O)OC)[C@H]([C@@H]9C)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)c(c8C(=O)C)C)C1C)C" BCB SMILES "OpenEye OEToolkits" 2.0.7 "CC=C1c2cc3c(c4c5n3[Mg]67[n+]2c(cc8n6c(cc9[n+]7c(c5C(C4=O)C(=O)OC)C(C9C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)c(c8C(=O)C)C)C1C)C" # loop_ _pdbx_chem_comp_atom_coordination.geometry_id _pdbx_chem_comp_atom_coordination.comp_id _pdbx_chem_comp_atom_coordination.atom_id _pdbx_chem_comp_atom_coordination.number _pdbx_chem_comp_atom_coordination.geometry_calculated _pdbx_chem_comp_atom_coordination.geometry_generic _pdbx_chem_comp_atom_coordination.geometry_abbr _pdbx_chem_comp_atom_coordination.provenance _pdbx_chem_comp_atom_coordination.representative_entry_id 1 BCB MG 5 "square pyramid" "square pyramidal" SPY FindGeo 2WJN 1 BCB MG 5 square-pyramid "square pyramidal" SQP MetalCoord 2WJN # _pdbx_chem_comp_atom_coordination_sphere.id 1 _pdbx_chem_comp_atom_coordination_sphere.geometry_id 1 _pdbx_chem_comp_atom_coordination_sphere.comp_id BCB _pdbx_chem_comp_atom_coordination_sphere.atom_id MG _pdbx_chem_comp_atom_coordination_sphere.descriptor "@SQP{Mg,N,N,N,N,N}" _pdbx_chem_comp_atom_coordination_sphere.provenance MetalCoord _pdbx_chem_comp_atom_coordination_sphere.representative_entry_id 2WJN # _pdbx_chem_comp_pcm.pcm_id 1 _pdbx_chem_comp_pcm.comp_id BCB _pdbx_chem_comp_pcm.modified_residue_id HIS _pdbx_chem_comp_pcm.type None _pdbx_chem_comp_pcm.category "Metal coordination" _pdbx_chem_comp_pcm.polypeptide_position "Any position" _pdbx_chem_comp_pcm.comp_id_linking_atom MG _pdbx_chem_comp_pcm.modified_residue_id_linking_atom NE2 _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession ? _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession ? _pdbx_chem_comp_pcm.position "Amino-acid side chain" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BCB "Create component" 1999-07-08 EBI BCB "Modify descriptor" 2023-09-23 RCSB BCB "Other modification" 2026-07-17 RCSB BCB "Other modification" 2026-07-31 RCSB #