data_CHL # _chem_comp.id CHL _chem_comp.name "CHLOROPHYLL B" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C55 H70 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 2026-09-01 _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 907.472 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CHL _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 2BHW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_pcm Y _chem_comp.pdbx_comp_type "metal-containing ligand" # 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 CHL MG MG1 MG 2 0 N N N N N N 71.088 52.281 38.490 5.345 -0.409 -0.975 MG CHL 1 CHL CHA C1 C 0 1 N N N N N N 70.967 54.260 35.649 4.051 -3.182 0.731 CHA CHL 2 CHL CHB C2 C 0 1 N N N N N N 74.494 52.576 38.645 2.251 0.033 -2.360 CHB CHL 3 CHL CHC C3 C 0 1 N N N N N N 71.112 50.816 41.694 6.368 2.646 -2.094 CHC CHL 4 CHL CHD C4 C 0 1 N N N N N N 67.600 52.481 38.669 8.277 -0.638 0.964 CHD CHL 5 CHL NA N1 N 0 1 N N N N N N 72.552 53.269 37.296 3.446 -1.453 -0.831 NA CHL 6 CHL C1A C5 C 0 1 N N N N N N 72.286 54.033 36.145 3.126 -2.610 -0.137 C1A CHL 7 CHL C2A C6 C 0 1 N N S N N N 73.578 54.562 35.582 1.728 -3.121 -0.451 C2A CHL 8 CHL C3A C7 C 0 1 N N R N N N 74.648 53.925 36.476 1.386 -2.291 -1.731 C3A CHL 9 CHL C4A C8 C 0 1 N N N N N N 73.902 53.196 37.548 2.400 -1.156 -1.630 C4A CHL 10 CHL CMA C9 C 0 1 N N N N N N 75.431 52.878 35.675 1.502 -3.092 -3.033 CMA CHL 11 CHL CAA C10 C 0 1 N N N N N N 73.723 56.092 35.848 0.715 -2.974 0.706 CAA CHL 12 CHL CBA C11 C 0 1 N N N N N N 72.612 56.731 36.733 -0.420 -4.002 0.718 CBA CHL 13 CHL CGA C12 C 0 1 N N N N N N 73.018 58.006 37.531 -1.215 -4.005 1.989 CGA CHL 14 CHL O1A O1 O 0 1 N N N N N N 73.823 58.826 37.028 -0.864 -4.534 3.020 O1A CHL 15 CHL O2A O2 O 0 1 N N N N N N 72.406 58.323 38.768 -2.385 -3.343 1.838 O2A CHL 16 CHL NB N2 N -1 1 Y N N N N N 72.553 51.811 39.926 4.429 1.135 -2.065 NB CHL 17 CHL C1B C13 C 0 1 Y N N N N N 73.895 51.974 39.731 3.165 1.140 -2.553 C1B CHL 18 CHL C2B C14 C 0 1 Y N N N N N 74.601 51.445 40.877 2.930 2.333 -3.233 C2B CHL 19 CHL C3B C15 C 0 1 Y N N N N N 73.678 50.988 41.755 4.116 3.117 -3.153 C3B CHL 20 CHL C4B C16 C 0 1 Y N N N N N 72.363 51.185 41.144 5.026 2.331 -2.444 C4B CHL 21 CHL CMB C17 C 0 1 N N N N N N 76.092 51.455 41.038 1.644 2.736 -3.902 CMB CHL 22 CHL CAB C18 C 0 1 N N N N N N 74.148 50.462 43.004 4.427 4.468 -3.715 CAB CHL 23 CHL CBB C19 C 0 1 N N N N N N 73.266 50.026 43.939 3.834 5.280 -4.564 CBB CHL 24 CHL NC N3 N 0 1 N N N N N N 69.626 51.680 39.890 7.053 0.827 -0.574 NC CHL 25 CHL C1C C20 C 0 1 N N N N N N 69.854 51.064 41.115 7.328 2.002 -1.267 C1C CHL 26 CHL C2C C21 C 0 1 N N N N N N 68.579 50.767 41.713 8.640 2.402 -1.016 C2C CHL 27 CHL C3C C22 C 0 1 N N N N N N 67.608 51.257 40.861 9.177 1.425 -0.129 C3C CHL 28 CHL C4C C23 C 0 1 N N N N N N 68.261 51.843 39.741 8.183 0.497 0.127 C4C CHL 29 CHL CMC C24 C 0 1 N N N N N N 68.339 50.045 43.076 9.383 3.547 -1.521 CMC CHL 30 CHL OMC O3 O 0 1 N N N N N N 69.294 49.653 43.753 8.985 4.371 -2.318 OMC CHL 31 CHL CAC C25 C 0 1 N N N N N N 66.082 51.217 41.029 10.573 1.414 0.441 CAC CHL 32 CHL CBC C26 C 0 1 N N N N N N 65.721 52.102 42.200 10.676 2.172 1.756 CBC CHL 33 CHL ND N4 N -1 1 N N N N N N 69.580 53.099 37.418 6.089 -1.588 0.552 ND CHL 34 CHL C1D C27 C 0 1 N N N N N N 68.217 53.090 37.573 7.305 -1.605 1.212 C1D CHL 35 CHL C2D C28 C 0 1 N N N N N N 67.564 53.781 36.480 7.324 -2.696 2.115 C2D CHL 36 CHL C3D C29 C 0 1 N N N N N N 68.579 54.195 35.672 6.081 -3.357 1.964 C3D CHL 37 CHL C4D C30 C 0 1 N N N N N N 69.813 53.801 36.284 5.364 -2.655 1.011 C4D CHL 38 CHL CMD C31 C 0 1 N N N N N N 66.059 54.021 36.304 8.409 -3.126 3.047 CMD CHL 39 CHL CAD C32 C 0 1 N N N N N N 68.924 54.902 34.452 5.255 -4.475 2.431 CAD CHL 40 CHL OBD O4 O 0 1 N N N N N N 68.205 55.386 33.594 5.462 -5.307 3.303 OBD CHL 41 CHL CBD C33 C 0 1 N N R N N N 70.451 55.066 34.423 3.949 -4.466 1.543 CBD CHL 42 CHL CGD C34 C 0 1 N N N N N N 71.052 54.585 33.112 3.953 -5.711 0.672 CGD CHL 43 CHL O1D O5 O 0 1 N N N N N N 71.598 53.454 33.027 4.830 -5.970 -0.109 O1D CHL 44 CHL O2D O6 O 0 1 N N N N N N 71.078 55.479 32.018 2.859 -6.465 0.884 O2D CHL 45 CHL CED C35 C 0 1 N N N N N N 71.692 55.063 30.780 2.703 -7.686 0.114 CED CHL 46 CHL C1 C36 C 0 1 N N N N N N 72.170 59.720 39.159 -3.384 -3.194 2.881 C1 CHL 47 CHL C2 C37 C 0 1 N N N N N N 70.821 59.827 39.711 -4.237 -2.005 2.587 C2 CHL 48 CHL C3 C38 C 0 1 N N N N N N 70.371 59.972 41.014 -5.201 -1.448 3.335 C3 CHL 49 CHL C4 C39 C 0 1 N N N N N N 71.325 60.048 42.213 -5.741 -1.956 4.656 C4 CHL 50 CHL C5 C40 C 0 1 N N N N N N 68.878 60.084 41.393 -5.826 -0.150 2.854 C5 CHL 51 CHL C6 C41 C 0 1 N N N N N N 68.024 60.751 40.281 -7.010 -0.329 1.907 C6 CHL 52 CHL C7 C42 C 0 1 N N N N N N 66.573 60.935 40.706 -7.440 0.932 1.140 C7 CHL 53 CHL C8 C43 C 0 1 N N R N N N 65.683 61.556 39.610 -8.748 0.786 0.307 C8 CHL 54 CHL C9 C44 C 0 1 N N N N N N 66.057 63.000 39.282 -8.466 0.249 -1.122 C9 CHL 55 CHL C10 C45 C 0 1 N N N N N N 64.213 61.466 39.930 -9.646 2.062 0.289 C10 CHL 56 CHL C11 C46 C 0 1 N N N N N N 63.463 62.775 39.797 -11.163 1.805 0.179 C11 CHL 57 CHL C12 C47 C 0 1 N N N N N N 61.986 62.482 40.058 -12.001 2.932 -0.457 C12 CHL 58 CHL C13 C48 C 0 1 N N R N N N 60.987 63.257 39.184 -13.456 2.531 -0.849 C13 CHL 59 CHL C14 C49 C 0 1 N N N N N N 61.396 64.721 38.999 -13.516 1.874 -2.256 C14 CHL 60 CHL C15 C50 C 0 1 N N N N N N 59.556 63.093 39.727 -14.520 3.659 -0.687 C15 CHL 61 CHL C16 C51 C 0 1 N N N N N N 59.454 62.733 41.203 -15.917 3.176 -0.256 C16 CHL 62 CHL C17 C52 C 0 1 N N N N N N 58.053 62.625 41.791 -17.005 4.256 -0.130 C17 CHL 63 CHL C18 C53 C 0 1 N N N N N N 56.896 62.962 40.842 -18.467 3.749 -0.101 C18 CHL 64 CHL C19 C54 C 0 1 N N N N N N 57.011 64.408 40.383 -19.366 4.559 0.853 C19 CHL 65 CHL C20 C55 C 0 1 N N N N N N 55.569 62.773 41.548 -19.092 3.658 -1.511 C20 CHL 66 CHL H1 H1 H 0 1 N N N N N N 75.574 52.565 38.645 1.427 0.131 -2.808 H1 CHL 67 CHL H2 H2 H 0 1 N N N N N N 71.124 50.298 42.642 6.696 3.431 -2.505 H2 CHL 68 CHL H3 H3 H 0 1 N N N N N N 66.521 52.500 38.699 9.093 -0.771 1.424 H3 CHL 69 CHL H4 H4 H 0 1 N N N N N N 76.198 52.422 36.318 1.280 -2.522 -3.791 H4 CHL 70 CHL H5 H5 H 0 1 N N N N N N 74.742 52.099 35.318 0.887 -3.849 -3.013 H5 CHL 71 CHL H6 H6 H 0 1 N N N N N N 75.915 53.362 34.814 2.414 -3.422 -3.140 H6 CHL 72 CHL H7 H7 H 0 1 N N N N N N 74.690 56.259 36.346 0.319 -2.071 0.673 H7 CHL 73 CHL H8 H8 H 0 1 N N N N N N 73.718 56.606 34.876 1.205 -3.044 1.557 H8 CHL 74 CHL H9 H9 H 0 1 N N N N N N 71.772 57.000 36.076 -0.043 -4.899 0.585 H9 CHL 75 CHL H10 H10 H 0 1 N N N N N N 72.282 55.972 37.458 -1.019 -3.821 -0.038 H10 CHL 76 CHL H11 H11 H 0 1 N N N N N N 76.402 52.391 41.526 1.516 3.693 -3.813 H11 CHL 77 CHL H12 H12 H 0 1 N N N N N N 76.400 50.599 41.657 0.894 2.283 -3.486 H12 CHL 78 CHL H13 H13 H 0 1 N N N N N N 76.568 51.382 40.049 1.680 2.502 -4.844 H13 CHL 79 CHL H14 H14 H 0 1 N N N N N N 75.209 50.413 43.201 5.217 4.863 -3.383 H14 CHL 80 CHL H15 H15 H 0 1 N N N N N N 73.625 49.631 44.878 4.215 6.124 -4.746 H15 CHL 81 CHL H16 H16 H 0 1 N N N N N N 72.205 50.074 43.744 3.049 5.016 -5.012 H16 CHL 82 CHL H17 H17 H 0 1 N N N N N N 67.331 49.887 43.429 10.254 3.675 -1.191 H17 CHL 83 CHL H18 H18 H 0 1 N N N N N N 65.595 51.589 40.115 11.198 1.812 -0.207 H18 CHL 84 CHL H19 H19 H 0 1 N N N N N N 65.754 50.185 41.225 10.861 0.483 0.587 H19 CHL 85 CHL H20 H20 H 0 1 N N N N N N 64.631 52.093 42.345 11.594 2.138 2.082 H20 CHL 86 CHL H21 H21 H 0 1 N N N N N N 66.214 51.727 43.109 10.084 1.764 2.415 H21 CHL 87 CHL H22 H22 H 0 1 N N N N N N 66.056 53.130 41.999 10.415 3.101 1.618 H22 CHL 88 CHL H23 H23 H 0 1 N N N N N N 65.778 54.965 36.793 8.019 -3.589 3.808 H23 CHL 89 CHL H24 H24 H 0 1 N N N N N N 65.820 54.078 35.232 8.898 -2.346 3.360 H24 CHL 90 CHL H25 H25 H 0 1 N N N N N N 65.500 53.191 36.761 9.019 -3.724 2.582 H25 CHL 91 CHL H26 H26 H 0 1 N N N N N N 70.700 56.128 34.567 3.122 -4.444 2.097 H26 CHL 92 CHL H27 H27 H 0 1 N N N N N N 71.622 55.877 30.044 2.680 -7.470 -0.832 H27 CHL 93 CHL H28 H28 H 0 1 N N N N N N 72.750 54.820 30.959 1.873 -8.122 0.367 H28 CHL 94 CHL H29 H29 H 0 1 N N N N N N 71.172 54.174 30.394 3.450 -8.279 0.295 H29 CHL 95 CHL H30 H30 H 0 1 N N N N N N 72.906 60.022 39.918 -2.940 -3.076 3.749 H30 CHL 96 CHL H31 H31 H 0 1 N N N N N N 72.263 60.372 38.278 -3.940 -4.002 2.919 H31 CHL 97 CHL H32 H32 H 0 1 N N N N N N 70.035 59.786 38.972 -4.067 -1.607 1.747 H32 CHL 98 CHL H33 H33 H 0 1 N N N N N N 70.742 60.162 43.139 -5.341 -2.806 4.883 H33 CHL 99 CHL H34 H34 H 0 1 N N N N N N 71.921 59.125 42.266 -6.703 -2.071 4.593 H34 CHL 100 CHL H35 H35 H 0 1 N N N N N N 71.996 60.911 42.093 -5.543 -1.316 5.357 H35 CHL 101 CHL H36 H36 H 0 1 N N N N N N 68.486 59.073 41.579 -5.142 0.381 2.399 H36 CHL 102 CHL H37 H37 H 0 1 N N N N N N 68.792 60.685 42.310 -6.128 0.369 3.625 H37 CHL 103 CHL H38 H38 H 0 1 N N N N N N 68.453 61.737 40.047 -7.771 -0.653 2.437 H38 CHL 104 CHL H39 H39 H 0 1 N N N N N N 68.053 60.116 39.383 -6.783 -1.030 1.257 H39 CHL 105 CHL H40 H40 H 0 1 N N N N N N 66.161 59.950 40.972 -6.706 1.193 0.542 H40 CHL 106 CHL H41 H41 H 0 1 N N N N N N 66.549 61.593 41.587 -7.554 1.658 1.792 H41 CHL 107 CHL H42 H42 H 0 1 N N N N N N 65.851 60.968 38.696 -9.290 0.095 0.775 H42 CHL 108 CHL H43 H43 H 0 1 N N N N N N 65.388 63.383 38.497 -9.305 0.107 -1.594 H43 CHL 109 CHL H44 H44 H 0 1 N N N N N N 65.955 63.619 40.185 -7.985 -0.595 -1.068 H44 CHL 110 CHL H45 H45 H 0 1 N N N N N N 67.098 63.038 38.928 -7.928 0.893 -1.613 H45 CHL 111 CHL H46 H46 H 0 1 N N N N N N 63.756 60.736 39.245 -9.367 2.636 -0.459 H46 CHL 112 CHL H47 H47 H 0 1 N N N N N N 64.107 61.113 40.966 -9.494 2.572 1.115 H47 CHL 113 CHL H48 H48 H 0 1 N N N N N N 63.839 63.500 40.534 -11.511 1.640 1.082 H48 CHL 114 CHL H49 H49 H 0 1 N N N N N N 63.593 63.182 38.783 -11.308 0.980 -0.336 H49 CHL 115 CHL H50 H50 H 0 1 N N N N N N 61.820 61.408 39.889 -11.533 3.256 -1.259 H50 CHL 116 CHL H51 H51 H 0 1 N N N N N N 61.774 62.725 41.110 -12.033 3.677 0.181 H51 CHL 117 CHL H52 H52 H 0 1 N N N N N N 61.005 62.791 38.188 -13.718 1.831 -0.192 H52 CHL 118 CHL H53 H53 H 0 1 N N N N N N 60.654 65.233 38.369 -14.425 1.585 -2.448 H53 CHL 119 CHL H54 H54 H 0 1 N N N N N N 61.446 65.214 39.981 -12.925 1.102 -2.284 H54 CHL 120 CHL H55 H55 H 0 1 N N N N N N 62.382 64.768 38.514 -13.235 2.517 -2.929 H55 CHL 121 CHL H56 H56 H 0 1 N N N N N N 59.023 64.043 39.572 -14.607 4.142 -1.539 H56 CHL 122 CHL H57 H57 H 0 1 N N N N N N 59.949 61.761 41.343 -15.832 2.726 0.613 H57 CHL 123 CHL H58 H58 H 0 1 N N N N N N 57.913 61.591 42.138 -16.905 4.887 -0.877 H58 CHL 124 CHL H59 H59 H 0 1 N N N N N N 57.995 63.311 42.649 -16.828 4.759 0.696 H59 CHL 125 CHL H60 H60 H 0 1 N N N N N N 56.942 62.298 39.967 -18.451 2.823 0.257 H60 CHL 126 CHL H61 H61 H 0 1 N N N N N N 56.179 64.645 39.703 -20.261 4.178 0.865 H61 CHL 127 CHL H62 H62 H 0 1 N N N N N N 56.971 65.074 41.257 -19.413 5.483 0.554 H62 CHL 128 CHL H63 H63 H 0 1 N N N N N N 57.967 64.551 39.857 -18.994 4.531 1.751 H63 CHL 129 CHL H64 H64 H 0 1 N N N N N N 54.748 63.017 40.858 -18.547 3.080 -2.072 H64 CHL 130 CHL H65 H65 H 0 1 N N N N N N 55.474 61.727 41.875 -19.135 4.545 -1.909 H65 CHL 131 CHL H66 H66 H 0 1 N N N N N N 55.522 63.437 42.424 -19.990 3.288 -1.450 H66 CHL 132 CHL H67 H67 H 0 1 N N N N N N 73.716 54.313 34.519 1.805 -4.088 -0.667 H67 CHL 133 CHL H68 H68 H 0 1 N N N N N N 75.320 54.688 36.895 0.462 -1.926 -1.716 H68 CHL 134 CHL H69 H69 H 0 1 N N N N N N 59.063 62.298 39.149 -14.205 4.306 -0.018 H69 CHL 135 CHL H70 H70 H 0 1 N N N N N N 59.994 63.504 41.771 -16.223 2.499 -0.901 H70 CHL 136 # 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 CHL MG NA SING N N 1 Y N CHL MG NB SING N N 2 Y N CHL MG NC SING N N 3 Y N CHL MG ND SING N N 4 Y N CHL CHA C1A SING N N 5 N N CHL CHA C4D DOUB N N 6 N N CHL CHA CBD SING N N 7 N N CHL CHB C4A DOUB N N 8 N N CHL CHB C1B SING N N 9 N N CHL CHC C4B SING N N 10 N N CHL CHC C1C DOUB N N 11 N N CHL CHD C4C SING N N 12 N N CHL CHD C1D DOUB N N 13 N N CHL NA C1A DOUB N N 14 N N CHL NA C4A SING N N 15 N N CHL C1A C2A SING N N 16 N N CHL C2A C3A SING N N 17 N N CHL C2A CAA SING N N 18 N N CHL C3A C4A SING N N 19 N N CHL C3A CMA SING N N 20 N N CHL CAA CBA SING N N 21 N N CHL CBA CGA SING N N 22 N N CHL CGA O1A DOUB N N 23 N N CHL CGA O2A SING N N 24 N N CHL O2A C1 SING N N 25 N N CHL NB C1B SING Y N 26 N N CHL NB C4B SING Y N 27 N N CHL C1B C2B DOUB Y N 28 N N CHL C2B C3B SING Y N 29 N N CHL C2B CMB SING N N 30 N N CHL C3B C4B DOUB Y N 31 N N CHL C3B CAB SING N N 32 N N CHL CAB CBB DOUB N N 33 N N CHL NC C1C SING N N 34 N N CHL NC C4C DOUB N N 35 N N CHL C1C C2C SING N N 36 N N CHL C2C C3C DOUB N N 37 N N CHL C2C CMC SING N N 38 N N CHL C3C C4C SING N N 39 N N CHL C3C CAC SING N N 40 N N CHL CMC OMC DOUB N N 41 N N CHL CAC CBC SING N N 42 N N CHL ND C1D SING N N 43 N N CHL ND C4D SING N N 44 N N CHL C1D C2D SING N N 45 N N CHL C2D C3D DOUB N N 46 N N CHL C2D CMD SING N N 47 N N CHL C3D C4D SING N N 48 N N CHL C3D CAD SING N N 49 N N CHL CAD OBD DOUB N N 50 N N CHL CAD CBD SING N N 51 N N CHL CBD CGD SING N N 52 N N CHL CGD O1D DOUB N N 53 N N CHL CGD O2D SING N N 54 N N CHL O2D CED SING N N 55 N N CHL C1 C2 SING N N 56 N N CHL C2 C3 DOUB N E 57 N N CHL C3 C4 SING N N 58 N N CHL C3 C5 SING N N 59 N N CHL C5 C6 SING N N 60 N N CHL C6 C7 SING N N 61 N N CHL C7 C8 SING N N 62 N N CHL C8 C9 SING N N 63 N N CHL C8 C10 SING N N 64 N N CHL C10 C11 SING N N 65 N N CHL C11 C12 SING N N 66 N N CHL C12 C13 SING N N 67 N N CHL C13 C14 SING N N 68 N N CHL C13 C15 SING N N 69 N N CHL C15 C16 SING N N 70 N N CHL C16 C17 SING N N 71 N N CHL C17 C18 SING N N 72 N N CHL C18 C19 SING N N 73 N N CHL C18 C20 SING N N 74 N N CHL CHB H1 SING N N 75 N N CHL CHC H2 SING N N 76 N N CHL CHD H3 SING N N 77 N N CHL CMA H4 SING N N 78 N N CHL CMA H5 SING N N 79 N N CHL CMA H6 SING N N 80 N N CHL CAA H7 SING N N 81 N N CHL CAA H8 SING N N 82 N N CHL CBA H9 SING N N 83 N N CHL CBA H10 SING N N 84 N N CHL CMB H11 SING N N 85 N N CHL CMB H12 SING N N 86 N N CHL CMB H13 SING N N 87 N N CHL CAB H14 SING N N 88 N N CHL CBB H15 SING N N 89 N N CHL CBB H16 SING N N 90 N N CHL CMC H17 SING N N 91 N N CHL CAC H18 SING N N 92 N N CHL CAC H19 SING N N 93 N N CHL CBC H20 SING N N 94 N N CHL CBC H21 SING N N 95 N N CHL CBC H22 SING N N 96 N N CHL CMD H23 SING N N 97 N N CHL CMD H24 SING N N 98 N N CHL CMD H25 SING N N 99 N N CHL CBD H26 SING N N 100 N N CHL CED H27 SING N N 101 N N CHL CED H28 SING N N 102 N N CHL CED H29 SING N N 103 N N CHL C1 H30 SING N N 104 N N CHL C1 H31 SING N N 105 N N CHL C2 H32 SING N N 106 N N CHL C4 H33 SING N N 107 N N CHL C4 H34 SING N N 108 N N CHL C4 H35 SING N N 109 N N CHL C5 H36 SING N N 110 N N CHL C5 H37 SING N N 111 N N CHL C6 H38 SING N N 112 N N CHL C6 H39 SING N N 113 N N CHL C7 H40 SING N N 114 N N CHL C7 H41 SING N N 115 N N CHL C8 H42 SING N N 116 N N CHL C9 H43 SING N N 117 N N CHL C9 H44 SING N N 118 N N CHL C9 H45 SING N N 119 N N CHL C10 H46 SING N N 120 N N CHL C10 H47 SING N N 121 N N CHL C11 H48 SING N N 122 N N CHL C11 H49 SING N N 123 N N CHL C12 H50 SING N N 124 N N CHL C12 H51 SING N N 125 N N CHL C13 H52 SING N N 126 N N CHL C14 H53 SING N N 127 N N CHL C14 H54 SING N N 128 N N CHL C14 H55 SING N N 129 N N CHL C15 H56 SING N N 130 N N CHL C16 H57 SING N N 131 N N CHL C17 H58 SING N N 132 N N CHL C17 H59 SING N N 133 N N CHL C18 H60 SING N N 134 N N CHL C19 H61 SING N N 135 N N CHL C19 H62 SING N N 136 N N CHL C19 H63 SING N N 137 N N CHL C20 H64 SING N N 138 N N CHL C20 H65 SING N N 139 N N CHL C20 H66 SING N N 140 N N CHL C2A H67 SING N N 141 N N CHL C3A H68 SING N N 142 N N CHL C15 H69 SING N N 143 N N CHL C16 H70 SING N N 144 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 CHL InChI InChI 1.03 "InChI=1S/C55H71N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H-,56,57,58,59,60,62);/q-1;+4/p-1/b34-25+;/t32-,33-,36?,40?,51-;/m1./s1" CHL InChIKey InChI 1.03 MWVCRINOIIOUAU-UYSPMESUSA-M CHL SMILES_CANONICAL CACTVS 3.385 "CCC1=C(C=O)C2=Cc3n4c(C=C5[C@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N@+]5[Mg]47[N@@]8C(=CC1=[N@+]27)C(=C9C(=O)[C@H](C(=O)OC)C6=C89)C)c(C)c3C=C" CHL SMILES CACTVS 3.385 "CCC1=C(C=O)C2=Cc3n4c(C=C5[CH](C)[CH](CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)C6=[N+]5[Mg]47[N]8C(=CC1=[N+]27)C(=C9C(=O)[CH](C(=O)OC)C6=C89)C)c(C)c3C=C" CHL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC1=C(c2cc3c(c(c4n3[Mg]56[n+]2c1cc7n5c8c(c9[n+]6c(c4)C(C9CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)[C@H](C(=O)c8c7C)C(=O)OC)C)C=C)C=O" CHL SMILES "OpenEye OEToolkits" 2.0.7 "CCC1=C(c2cc3c(c(c4n3[Mg]56[n+]2c1cc7n5c8c(c9[n+]6c(c4)C(C9CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C(C(=O)c8c7C)C(=O)OC)C)C=C)C=O" # 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 CHL MG 5 "square pyramid" "square pyramidal" SPY FindGeo 9KQP 1 CHL MG 5 square-pyramid "square pyramidal" SQP MetalCoord 9LUT # loop_ _pdbx_chem_comp_atom_coordination_sphere.id _pdbx_chem_comp_atom_coordination_sphere.geometry_id _pdbx_chem_comp_atom_coordination_sphere.comp_id _pdbx_chem_comp_atom_coordination_sphere.atom_id _pdbx_chem_comp_atom_coordination_sphere.descriptor _pdbx_chem_comp_atom_coordination_sphere.provenance _pdbx_chem_comp_atom_coordination_sphere.representative_entry_id 1 1 CHL MG "@SQP{Mg,N,N,N,N,O}" MetalCoord 9LUT 2 1 CHL MG "@SQP{Mg,N,N,N,N,N}" MetalCoord 9UC6 3 1 CHL MG "@SQP{Mg,N,N,N,N,S}" MetalCoord 9KQQ 4 1 CHL MG "@SQP{Mg,N,N,N,N,C}" MetalCoord 9KQQ # loop_ _pdbx_chem_comp_pcm.pcm_id _pdbx_chem_comp_pcm.comp_id _pdbx_chem_comp_pcm.modified_residue_id _pdbx_chem_comp_pcm.type _pdbx_chem_comp_pcm.category _pdbx_chem_comp_pcm.polypeptide_position _pdbx_chem_comp_pcm.comp_id_linking_atom _pdbx_chem_comp_pcm.modified_residue_id_linking_atom _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession _pdbx_chem_comp_pcm.position 1 CHL ARG None "Metal coordination" "Any position" MG NH2 ? ? "Amino-acid side chain" 2 CHL ARG None "Metal coordination" "Any position" MG NH1 ? ? "Amino-acid side chain" 3 CHL ASN None "Metal coordination" "Any position" MG OD1 ? ? "Amino-acid side chain" 4 CHL ASN None "Metal coordination" "Any position" MG O ? ? "Amino-acid backbone" 5 CHL ASN None "Metal coordination" "Any position" MG ND2 ? ? "Amino-acid side chain" 6 CHL ASP None "Metal coordination" "Any position" MG OD2 ? ? "Amino-acid side chain" 7 CHL ASP None "Metal coordination" "Any position" MG OD1 ? ? "Amino-acid side chain" 8 CHL GLN None "Metal coordination" "Any position" MG OE1 ? ? "Amino-acid side chain" 9 CHL GLN None "Metal coordination" "Any position" MG NE2 ? ? "Amino-acid side chain" 10 CHL GLU None "Metal coordination" "Any position" MG OE1 ? ? "Amino-acid side chain" 11 CHL GLU None "Metal coordination" "Any position" MG OE2 ? ? "Amino-acid side chain" 12 CHL HIS None "Metal coordination" "Any position" MG ND1 ? ? "Amino-acid side chain" 13 CHL HIS None "Metal coordination" "Any position" MG NE2 ? ? "Amino-acid side chain" 14 CHL HIS None "Metal coordination" "Any position" MG O ? ? "Amino-acid backbone" 15 CHL ILE None "Metal coordination" "Any position" MG O ? ? "Amino-acid backbone" 16 CHL ILE None "Metal coordination" "Any position" MG N ? ? "Amino-acid backbone" 17 CHL LEU None "Metal coordination" "Any position" MG O ? ? "Amino-acid backbone" 18 CHL LEU None "Metal coordination" "Any position" MG N ? ? "Amino-acid backbone" 19 CHL PHE None "Metal coordination" "Any position" MG O ? ? "Amino-acid backbone" 20 CHL PRO None "Metal coordination" "Any position" MG O ? ? "Amino-acid backbone" 21 CHL SER None "Metal coordination" "Any position" MG O ? ? "Amino-acid backbone" 22 CHL THR None "Metal coordination" "Any position" MG O ? ? "Amino-acid backbone" 23 CHL THR None "Metal coordination" "Any position" MG OG1 ? ? "Amino-acid side chain" 24 CHL TRP None "Metal coordination" "Any position" MG O ? ? "Amino-acid backbone" 25 CHL TYR None "Metal coordination" "Any position" MG O ? ? "Amino-acid backbone" 26 CHL VAL None "Metal coordination" "Any position" MG O ? ? "Amino-acid backbone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CHL "Other modification" 2019-04-16 RCSB CHL "Modify aromatic_flag" 2026-05-08 RCSB CHL "Other modification" 2026-07-17 RCSB CHL "Other modification" 2026-07-31 RCSB CHL "Other modification" 2026-09-01 RCSB #