data_9QQ # _chem_comp.id 9QQ _chem_comp.name 6-hydroxybenzimidazolyl-norcobamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C59 H83 Co N13 O15 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2017-06-29 _chem_comp.pdbx_modified_date 2026-07-31 _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 1304.275 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9QQ _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 5OBP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI _chem_comp.pdbx_comp_type "metal-containing ligand" _chem_comp.pdbx_pcm ? # 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 9QQ CO CO1 CO ? 0 N N N N N N -7.305 -14.174 -10.627 2.740 0.195 -0.388 CO 9QQ 1 9QQ N21 N1 N -1 1 N N R N N N -7.317 -15.548 -9.338 3.694 1.478 -1.440 N21 9QQ 2 9QQ N22 N2 N 0 1 N N S N N N -5.557 -13.663 -10.020 4.010 -1.130 -0.999 N22 9QQ 3 9QQ N23 N3 N 0 1 N N R N N N -7.637 -12.610 -11.689 1.397 -1.006 0.255 N23 9QQ 4 9QQ N24 N4 N 0 1 N N S N N N -9.012 -14.854 -11.067 1.632 1.700 0.101 N24 9QQ 5 9QQ C1 C1 C 0 1 N N R N N N -8.593 -16.206 -9.073 2.933 2.711 -1.767 C1 9QQ 6 9QQ C20 C2 C 0 1 N N N N N N -9.394 -15.308 -8.151 1.945 2.153 -2.806 C20 9QQ 7 9QQ C2 C3 C 0 1 N N S N N N -8.183 -17.597 -8.442 4.169 3.673 -2.259 C2 9QQ 8 9QQ C25 C4 C 0 1 N N N N N N -9.216 -18.190 -7.465 3.713 4.709 -3.312 C25 9QQ 9 9QQ C26 C5 C 0 1 N N N N N N -7.878 -18.572 -9.601 4.907 4.472 -1.109 C26 9QQ 10 9QQ C27 C6 C 0 1 N N N N N N -7.332 -19.964 -9.221 6.163 5.278 -1.431 C27 9QQ 11 9QQ O28 O1 O 0 1 N N N N N N -6.923 -20.206 -8.082 6.052 6.419 -1.895 O28 9QQ 12 9QQ N29 N5 N 0 1 N N N N N N -7.361 -20.878 -10.180 7.362 4.767 -1.153 N29 9QQ 13 9QQ C3 C7 C 0 1 N N S N N N -6.785 -17.247 -7.793 5.199 2.599 -2.793 C3 9QQ 14 9QQ C30 C8 C 0 1 N N N N N N -6.815 -16.925 -6.284 5.219 2.079 -4.267 C30 9QQ 15 9QQ C31 C9 C 0 1 N N N N N N -6.514 -18.144 -5.403 6.473 2.420 -5.084 C31 9QQ 16 9QQ C32 C10 C 0 1 N N N N N N -6.775 -17.882 -3.937 6.451 1.840 -6.485 C32 9QQ 17 9QQ O34 O2 O 0 1 N N N N N N -7.786 -17.276 -3.575 6.787 0.663 -6.663 O34 9QQ 18 9QQ N33 N6 N 0 1 N N N N N N -5.864 -18.346 -3.087 6.067 2.617 -7.491 N33 9QQ 19 9QQ C4 C11 C 0 1 N N N N N N -6.348 -16.075 -8.637 4.943 1.433 -1.838 C4 9QQ 20 9QQ C5 C12 C 0 1 N N N N N N -4.906 -15.541 -8.656 5.817 0.389 -1.516 C5 9QQ 21 9QQ C35 C13 C 0 1 N N N N N N -3.961 -16.338 -7.799 7.311 0.701 -1.458 C35 9QQ 22 9QQ C6 C14 C 0 1 N N N N N N -4.563 -14.393 -9.360 5.332 -0.938 -1.363 C6 9QQ 23 9QQ C7 C15 C 0 1 N N S N N N -3.217 -13.661 -9.442 6.016 -2.317 -1.551 C7 9QQ 24 9QQ C36 C16 C 0 1 N N N N N N -2.235 -13.699 -8.249 7.010 -2.352 -2.738 C36 9QQ 25 9QQ C37 C17 C 0 1 N N N N N N -2.473 -14.017 -10.740 6.749 -2.721 -0.217 C37 9QQ 26 9QQ C38 C18 C 0 1 N N N N N N -1.682 -15.334 -10.698 7.568 -4.004 -0.164 C38 9QQ 27 9QQ O39 O3 O 0 1 N N N N N N -2.259 -16.370 -10.366 6.999 -5.073 0.085 O39 9QQ 28 9QQ N40 N7 N 0 1 N N N N N N -0.405 -15.304 -11.045 8.885 -3.952 -0.360 N40 9QQ 29 9QQ C8 C19 C 0 1 N N S N N N -3.716 -12.207 -9.655 4.771 -3.257 -1.746 C8 9QQ 30 9QQ C41 C20 C 0 1 N N N N N N -3.950 -11.361 -8.384 4.229 -3.597 -3.167 C41 9QQ 31 9QQ C42 C21 C 0 1 N N N N N N -5.146 -11.777 -7.523 3.614 -4.997 -3.320 C42 9QQ 32 9QQ C43 C22 C 0 1 N N N N N N -5.863 -10.654 -6.801 3.171 -5.313 -4.736 C43 9QQ 33 9QQ O44 O4 O 0 1 N N N N N N -7.094 -10.573 -6.818 2.040 -4.981 -5.110 O44 9QQ 34 9QQ N45 N8 N 0 1 N N N N N N -5.099 -9.778 -6.173 4.018 -5.944 -5.541 N45 9QQ 35 9QQ C9 C23 C 0 1 N N N N N N -5.024 -12.455 -10.367 3.717 -2.446 -1.009 C9 9QQ 36 9QQ C10 C24 C 0 1 N N N N N N -5.562 -11.464 -11.196 2.574 -2.998 -0.459 C10 9QQ 37 9QQ C11 C25 C 0 1 N N N N N N -6.786 -11.574 -11.842 1.473 -2.365 0.124 C11 9QQ 38 9QQ C12 C26 C 0 1 N N N N N N -7.332 -10.463 -12.716 0.286 -3.091 0.761 C12 9QQ 39 9QQ C46 C27 C 0 1 N N N N N N -6.471 -10.259 -13.970 0.709 -3.640 2.141 C46 9QQ 40 9QQ C47 C28 C 0 1 N N N N N N -7.351 -9.158 -11.895 -0.211 -4.280 -0.099 C47 9QQ 41 9QQ C13 C29 C 0 1 N N S N N N -8.728 -10.974 -13.171 -0.702 -1.896 0.912 C13 9QQ 42 9QQ C48 C30 C 0 1 N N N N N N -9.868 -9.951 -12.969 -1.881 -1.627 -0.070 C48 9QQ 43 9QQ C49 C31 C 0 1 N N N N N N -10.663 -10.068 -11.660 -3.260 -2.123 0.396 C49 9QQ 44 9QQ C50 C32 C 0 1 N N N N N N -12.016 -9.393 -11.750 -4.212 -2.502 -0.724 C50 9QQ 45 9QQ O51 O5 O 0 1 N N N N N N -12.441 -8.961 -12.828 -4.103 -3.607 -1.266 O51 9QQ 46 9QQ N52 N9 N 0 1 N N N N N N -12.707 -9.306 -10.622 -5.151 -1.635 -1.088 N52 9QQ 47 9QQ C14 C33 C 0 1 N N N N N N -8.841 -12.350 -12.415 0.225 -0.670 0.886 C14 9QQ 48 9QQ C15 C34 C 0 1 N N N N N N -9.919 -13.187 -12.578 0.008 0.621 1.441 C15 9QQ 49 9QQ C53 C35 C 0 1 N N N N N N -11.027 -12.856 -13.541 -0.946 0.742 2.632 C53 9QQ 50 9QQ C16 C36 C 0 1 N N N N N N -10.028 -14.471 -11.808 0.547 1.813 0.838 C16 9QQ 51 9QQ C17 C37 C 0 1 N N R N N N -11.176 -15.478 -11.845 0.133 3.313 0.884 C17 9QQ 52 9QQ C54 C38 C 0 1 N N N N N N -11.114 -16.289 -13.158 0.495 3.909 2.278 C54 9QQ 53 9QQ C55 C39 C 0 1 N N N N N N -12.622 -14.944 -11.649 -1.391 3.545 0.625 C55 9QQ 54 9QQ C56 C40 C 0 1 N N N N N N -12.796 -14.011 -10.444 -2.095 2.718 -0.467 C56 9QQ 55 9QQ C57 C41 C 0 1 N N N N N N -14.164 -13.368 -10.495 -3.493 3.214 -0.758 C57 9QQ 56 9QQ O58 O6 O 0 1 N N N N N N -15.164 -13.999 -10.828 -3.686 3.972 -1.721 O58 9QQ 57 9QQ N59 N10 N 0 1 N N N N N N -14.225 -12.089 -10.140 -4.478 2.788 0.056 N59 9QQ 58 9QQ C18 C42 C 0 1 N N R N N N -10.817 -16.329 -10.608 1.006 3.938 -0.279 C18 9QQ 59 9QQ C60 C43 C 0 1 N N N N N N -11.363 -17.770 -10.618 1.400 5.439 -0.224 C60 9QQ 60 9QQ C61 C44 C 0 1 N N N N N N -12.791 -17.810 -10.118 0.274 6.459 -0.332 C61 9QQ 61 9QQ O63 O7 O 0 1 N N N N N N -13.092 -17.314 -9.023 -0.236 6.938 0.686 O63 9QQ 62 9QQ N62 N11 N 0 1 N N N N N N -13.682 -18.391 -10.915 -0.126 6.812 -1.553 N62 9QQ 63 9QQ C19 C45 C 0 1 N N R N N N -9.288 -16.198 -10.494 2.210 2.964 -0.421 C19 9QQ 64 9QQ C1P C46 C 0 1 N N N N N N -15.456 -11.315 -10.201 -5.904 3.110 -0.091 C1P 9QQ 65 9QQ C2P C47 C 0 1 N N N N N N -15.888 -10.755 -8.825 -6.783 1.883 -0.121 C2P 9QQ 66 9QQ O3 O8 O 0 1 N N N N N N -14.921 -9.818 -8.415 -6.617 1.145 1.090 O3 9QQ 67 9QQ O4 O9 O -1 1 N N N N N N -16.406 -9.053 -6.448 -8.554 -0.446 0.955 O4 9QQ 68 9QQ O5 O10 O 0 1 N N N N N N -14.107 -8.009 -6.915 -8.681 1.651 2.420 O5 9QQ 69 9QQ P P1 P 0 1 N N N N N N -15.019 -9.208 -6.918 -7.877 0.526 1.862 P 9QQ 70 9QQ O2 O11 O 0 1 N N N N N N -14.309 -10.385 -6.075 -7.145 -0.258 3.061 O2 9QQ 71 9QQ C3R C48 C 0 1 N N S N N N -12.934 -10.704 -6.143 -7.870 -1.108 3.948 C3R 9QQ 72 9QQ C2R C49 C 0 1 N N R N N N -12.271 -10.848 -4.781 -7.079 -2.367 4.350 C2R 9QQ 73 9QQ O7R O12 O 0 1 N N N N N N -12.745 -9.836 -3.895 -6.192 -2.773 3.324 O7R 9QQ 74 9QQ C1R C50 C 0 1 N N S N N N -12.704 -12.272 -4.414 -6.368 -1.944 5.631 C1R 9QQ 75 9QQ O6R O13 O 0 1 N N N N N N -12.749 -12.997 -5.630 -7.144 -0.886 6.198 O6R 9QQ 76 9QQ C4R C51 C 0 1 N N R N N N -12.744 -12.093 -6.755 -8.123 -0.368 5.270 C4R 9QQ 77 9QQ C5R C52 C 0 1 N N N N N N -11.456 -12.273 -7.524 -9.501 -0.511 5.884 C5R 9QQ 78 9QQ O8R O14 O 0 1 N N N N N N -11.397 -11.434 -8.675 -9.597 0.219 7.097 O8R 9QQ 79 9QQ N1B N12 N 0 1 Y N N N N N -14.019 -12.388 -3.795 -4.986 -1.500 5.470 N1B 9QQ 80 9QQ C8B C53 C 0 1 Y N N N N N -14.352 -12.081 -2.488 -3.862 -2.308 5.521 C8B 9QQ 81 9QQ C2B C54 C 0 1 Y N N N N N -15.121 -12.987 -4.341 -4.536 -0.239 5.251 C2B 9QQ 82 9QQ N3B N13 N 0 1 Y N N N N N -16.128 -13.094 -3.513 -3.231 -0.160 5.156 N3B 9QQ 83 9QQ C9B C55 C 0 1 Y N N N N N -15.664 -12.526 -2.329 -2.765 -1.459 5.322 C9B 9QQ 84 9QQ C4B C56 C 0 1 Y N N N N N -16.303 -12.342 -1.110 -1.468 -1.967 5.315 C4B 9QQ 85 9QQ C5B C57 C 0 1 Y N N N N N -15.643 -11.702 -0.063 -1.297 -3.311 5.505 C5B 9QQ 86 9QQ C6B C58 C 0 1 Y N N N N N -14.310 -11.251 -0.238 -2.394 -4.164 5.704 C6B 9QQ 87 9QQ C7B C59 C 0 1 Y N N N N N -13.667 -11.451 -1.458 -3.683 -3.675 5.714 C7B 9QQ 88 9QQ O6M O15 O 0 1 N N N N N N -13.643 -10.621 0.778 -2.237 -5.514 5.897 O6M 9QQ 89 9QQ H1 H1 H 0 1 N N N N N N -8.929 -15.297 -7.154 2.417 1.884 -3.607 H1 9QQ 90 9QQ H2 H2 H 0 1 N N N N N N -9.411 -14.286 -8.558 1.295 2.838 -3.052 H2 9QQ 91 9QQ H3 H3 H 0 1 N N N N N N -10.423 -15.689 -8.072 1.473 1.374 -2.451 H3 9QQ 92 9QQ H4 H4 H 0 1 N N N N N N -9.409 -17.472 -6.655 3.212 4.276 -4.023 H4 9QQ 93 9QQ H5 H5 H 0 1 N N N N N N -10.153 -18.396 -8.003 4.491 5.147 -3.704 H5 9QQ 94 9QQ H6 H6 H 0 1 N N N N N N -8.823 -19.126 -7.040 3.148 5.381 -2.894 H6 9QQ 95 9QQ H7 H7 H 0 1 N N N N N N -7.134 -18.090 -10.252 4.262 5.109 -0.715 H7 9QQ 96 9QQ H8 H8 H 0 1 N N N N N N -8.812 -18.724 -10.161 5.140 3.834 -0.388 H8 9QQ 97 9QQ H9 H9 H 0 1 N N N N N N -7.043 -21.808 -9.994 8.095 5.234 -1.334 H9 9QQ 98 9QQ H10 H10 H 0 1 N N N N N N -7.701 -20.638 -11.089 7.439 3.958 -0.792 H10 9QQ 99 9QQ H11 H11 H 0 1 N N N N N N -6.102 -18.092 -7.963 6.100 2.930 -2.593 H11 9QQ 100 9QQ H12 H12 H 0 1 N N N N N N -6.064 -16.149 -6.077 4.438 2.427 -4.746 H12 9QQ 101 9QQ H13 H13 H 0 1 N N N N N N -7.815 -16.545 -6.027 5.129 1.097 -4.255 H13 9QQ 102 9QQ H14 H14 H 0 1 N N N N N N -7.150 -18.980 -5.730 7.251 2.079 -4.619 H14 9QQ 103 9QQ H15 H15 H 0 1 N N N N N N -5.456 -18.417 -5.529 6.559 3.383 -5.140 H15 9QQ 104 9QQ H16 H16 H 0 1 N N N N N N -5.982 -18.209 -2.103 6.056 2.286 -8.314 H16 9QQ 105 9QQ H17 H17 H 0 1 N N N N N N -5.060 -18.832 -3.431 5.817 3.462 -7.366 H17 9QQ 106 9QQ H18 H18 H 0 1 N N N N N N -4.496 -17.194 -7.361 7.773 0.025 -0.941 H18 9QQ 107 9QQ H19 H19 H 0 1 N N N N N N -3.127 -16.704 -8.416 7.447 1.566 -1.040 H19 9QQ 108 9QQ H20 H20 H 0 1 N N N N N N -3.569 -15.699 -6.994 7.672 0.719 -2.359 H20 9QQ 109 9QQ H21 H21 H 0 1 N N N N N N -2.772 -13.444 -7.323 6.633 -1.872 -3.499 H21 9QQ 110 9QQ H22 H22 H 0 1 N N N N N N -1.807 -14.708 -8.158 7.187 -3.279 -2.995 H22 9QQ 111 9QQ H23 H23 H 0 1 N N N N N N -1.427 -12.972 -8.416 7.853 -1.936 -2.483 H23 9QQ 112 9QQ H24 H24 H 0 1 N N N N N N -1.768 -13.203 -10.963 7.341 -1.993 0.023 H24 9QQ 113 9QQ H25 H25 H 0 1 N N N N N N -3.215 -14.091 -11.549 6.086 -2.772 0.490 H25 9QQ 114 9QQ H26 H26 H 0 1 N N N N N N 0.133 -16.147 -11.045 9.368 -4.696 -0.326 H26 9QQ 115 9QQ H27 H27 H 0 1 N N N N N N 0.022 -14.438 -11.308 9.289 -3.178 -0.531 H27 9QQ 116 9QQ H28 H28 H 0 1 N N N N N N -3.021 -11.678 -10.323 4.899 -4.105 -1.245 H28 9QQ 117 9QQ H29 H29 H 0 1 N N N N N N -3.045 -11.428 -7.762 4.951 -3.521 -3.822 H29 9QQ 118 9QQ H30 H30 H 0 1 N N N N N N -4.104 -10.317 -8.696 3.544 -2.933 -3.414 H30 9QQ 119 9QQ H31 H31 H 0 1 N N N N N N -5.875 -12.277 -8.178 2.848 -5.068 -2.732 H31 9QQ 120 9QQ H32 H32 H 0 1 N N N N N N -4.785 -12.489 -6.766 4.264 -5.658 -3.041 H32 9QQ 121 9QQ H33 H33 H 0 1 N N N N N N -5.515 -9.011 -5.685 3.765 -6.137 -6.370 H33 9QQ 122 9QQ H34 H34 H 0 1 N N N N N N -4.105 -9.882 -6.185 4.834 -6.179 -5.275 H34 9QQ 123 9QQ H35 H35 H 0 1 N N N N N N -4.991 -10.559 -11.342 2.563 -3.942 -0.452 H35 9QQ 124 9QQ H36 H36 H 0 1 N N N N N N -5.475 -9.897 -13.676 -0.064 -4.032 2.596 H36 9QQ 125 9QQ H37 H37 H 0 1 N N N N N N -6.370 -11.215 -14.505 1.069 -2.914 2.688 H37 9QQ 126 9QQ H38 H38 H 0 1 N N N N N N -6.951 -9.519 -14.628 1.399 -4.324 2.028 H38 9QQ 127 9QQ H39 H39 H 0 1 N N N N N N -7.967 -9.299 -10.995 0.442 -5.009 -0.073 H39 9QQ 128 9QQ H40 H40 H 0 1 N N N N N N -6.324 -8.896 -11.599 -0.320 -3.990 -1.025 H40 9QQ 129 9QQ H41 H41 H 0 1 N N N N N N -7.775 -8.347 -12.506 -1.068 -4.601 0.243 H41 9QQ 130 9QQ H42 H42 H 0 1 N N N N N N -8.665 -11.196 -14.247 -1.092 -1.943 1.823 H42 9QQ 131 9QQ H43 H43 H 0 1 N N N N N N -9.425 -8.945 -13.003 -1.677 -2.035 -0.940 H43 9QQ 132 9QQ H44 H44 H 0 1 N N N N N N -10.576 -10.069 -13.803 -1.951 -0.656 -0.221 H44 9QQ 133 9QQ H45 H45 H 0 1 N N N N N N -10.813 -11.133 -11.431 -3.671 -1.428 0.931 H45 9QQ 134 9QQ H46 H46 H 0 1 N N N N N N -10.085 -9.597 -10.851 -3.142 -2.897 0.966 H46 9QQ 135 9QQ H47 H47 H 0 1 N N N N N N -13.610 -8.877 -10.621 -5.720 -1.859 -1.732 H47 9QQ 136 9QQ H48 H48 H 0 1 N N N N N N -12.325 -9.669 -9.772 -5.227 -0.834 -0.709 H48 9QQ 137 9QQ H49 H49 H 0 1 N N N N N N -11.785 -13.653 -13.517 -1.070 -0.119 3.056 H49 9QQ 138 9QQ H50 H50 H 0 1 N N N N N N -11.490 -11.901 -13.253 -1.805 1.074 2.328 H50 9QQ 139 9QQ H51 H51 H 0 1 N N N N N N -10.616 -12.772 -14.558 -0.576 1.354 3.285 H51 9QQ 140 9QQ H52 H52 H 0 1 N N N N N N -11.942 -17.013 -13.182 -0.022 3.475 2.972 H52 9QQ 141 9QQ H53 H53 H 0 1 N N N N N N -11.200 -15.605 -14.015 0.297 4.863 2.299 H53 9QQ 142 9QQ H54 H54 H 0 1 N N N N N N -10.156 -16.826 -13.212 1.445 3.773 2.458 H54 9QQ 143 9QQ H55 H55 H 0 1 N N N N N N -12.911 -14.392 -12.556 -1.527 4.489 0.411 H55 9QQ 144 9QQ H56 H56 H 0 1 N N N N N N -13.292 -15.806 -11.516 -1.873 3.380 1.460 H56 9QQ 145 9QQ H57 H57 H 0 1 N N N N N N -12.698 -14.591 -9.514 -2.142 1.793 -0.186 H57 9QQ 146 9QQ H58 H58 H 0 1 N N N N N N -12.023 -13.229 -10.471 -1.577 2.748 -1.283 H58 9QQ 147 9QQ H59 H59 H 0 1 N N N N N N -13.391 -11.640 -9.818 -4.268 2.289 0.748 H59 9QQ 148 9QQ H60 H60 H 0 1 N N N N N N -11.251 -15.825 -9.732 0.491 3.832 -1.121 H60 9QQ 149 9QQ H61 H61 H 0 1 N N N N N N -11.330 -18.160 -11.646 2.017 5.616 -0.951 H61 9QQ 150 9QQ H62 H62 H 0 1 N N N N N N -10.736 -18.397 -9.967 1.892 5.611 0.599 H62 9QQ 151 9QQ H63 H63 H 0 1 N N N N N N -14.642 -18.441 -10.639 -0.777 7.406 -1.651 H63 9QQ 152 9QQ H64 H64 H 0 1 N N N N N N -13.392 -18.778 -11.790 0.251 6.456 -2.277 H64 9QQ 153 9QQ H65 H65 H 0 1 N N N N N N -8.815 -16.971 -11.117 2.895 3.263 0.222 H65 9QQ 154 9QQ H66 H66 H 0 1 N N N N N N -15.306 -10.472 -10.891 -6.039 3.619 -0.916 H66 9QQ 155 9QQ H67 H67 H 0 1 N N N N N N -16.259 -11.963 -10.583 -6.172 3.678 0.659 H67 9QQ 156 9QQ H68 H68 H 0 1 N N N N N N -16.869 -10.265 -8.912 -6.536 1.317 -0.887 H68 9QQ 157 9QQ H69 H69 H 0 1 N N N N N N -15.950 -11.573 -8.092 -7.724 2.155 -0.222 H69 9QQ 158 9QQ H70 H70 H 0 1 N N N N N N -16.553 -8.152 -6.186 -8.828 -0.915 -0.478 H70 9QQ 159 9QQ H71 H71 H 0 1 N N N N N N -12.385 -9.963 -6.742 -8.718 -1.394 3.531 H71 9QQ 160 9QQ H72 H72 H 0 1 N N N N N N -11.177 -10.807 -4.889 -7.724 -3.091 4.553 H72 9QQ 161 9QQ H73 H73 H 0 1 N N N N N N -12.326 -9.934 -3.048 -5.867 -3.530 3.496 H73 9QQ 162 9QQ H74 H74 H 0 1 N N N N N N -11.945 -12.705 -3.745 -6.386 -2.705 6.269 H74 9QQ 163 9QQ H75 H75 H 0 1 N N N N N N -13.594 -12.310 -7.418 -7.945 0.596 5.133 H75 9QQ 164 9QQ H76 H76 H 0 1 N N N N N N -11.378 -13.322 -7.845 -10.175 -0.181 5.255 H76 9QQ 165 9QQ H77 H77 H 0 1 N N N N N N -10.611 -12.029 -6.863 -9.684 -1.457 6.062 H77 9QQ 166 9QQ H78 H78 H 0 1 N N N N N N -10.575 -11.576 -9.129 -10.374 0.121 7.416 H78 9QQ 167 9QQ H79 H79 H 0 1 N N N N N N -15.156 -13.339 -5.361 -5.114 0.498 5.178 H79 9QQ 168 9QQ H80 H80 H 0 1 N N N N N N -17.314 -12.696 -0.973 -0.727 -1.399 5.182 H80 9QQ 169 9QQ H81 H81 H 0 1 N N N N N N -16.146 -11.550 0.881 -0.423 -3.671 5.503 H81 9QQ 170 9QQ H82 H82 H 0 1 N N N N N N -12.649 -11.120 -1.600 -4.418 -4.246 5.847 H82 9QQ 171 9QQ H83 H83 H 0 1 N N N N N N -14.209 -10.560 1.539 -1.405 -5.727 5.874 H83 9QQ 172 # 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 9QQ C46 C12 SING N N 1 N N 9QQ C53 C15 SING N N 2 N N 9QQ C13 C48 SING N N 3 N N 9QQ C13 C12 SING N N 4 N N 9QQ C13 C14 SING N N 5 N N 9QQ C54 C17 SING N N 6 N N 9QQ C48 C49 SING N N 7 N N 9QQ O51 C50 DOUB N N 8 N N 9QQ C12 C47 SING N N 9 N N 9QQ C12 C11 SING N N 10 N N 9QQ C15 C14 DOUB N N 11 N N 9QQ C15 C16 SING N N 12 N N 9QQ C14 N23 SING N N 13 N N 9QQ C17 C16 SING N N 14 N N 9QQ C17 C55 SING N N 15 N N 9QQ C17 C18 SING N N 16 N N 9QQ C11 N23 DOUB N N 17 N N 9QQ C11 C10 SING N N 18 N N 9QQ C16 N24 DOUB N N 19 N N 9QQ C50 C49 SING N N 20 N N 9QQ C50 N52 SING N N 21 N N 9QQ N23 CO SING N N 22 Y N 9QQ C55 C56 SING N N 23 N N 9QQ C10 C9 DOUB N N 24 N N 9QQ N24 CO SING N N 25 Y N 9QQ N24 C19 SING N N 26 N N 9QQ N40 C38 SING N N 27 N N 9QQ N62 C61 SING N N 28 N N 9QQ O58 C57 DOUB N N 29 N N 9QQ C37 C38 SING N N 30 N N 9QQ C37 C7 SING N N 31 N N 9QQ C38 O39 DOUB N N 32 N N 9QQ CO N22 SING N N 33 Y N 9QQ CO N21 SING N N 34 Y N 9QQ C60 C18 SING N N 35 N N 9QQ C60 C61 SING N N 36 N N 9QQ C18 C19 SING N N 37 N N 9QQ C57 C56 SING N N 38 N N 9QQ C57 N59 SING N N 39 N N 9QQ C19 C1 SING N N 40 N N 9QQ C9 N22 SING N N 41 N N 9QQ C9 C8 SING N N 42 N N 9QQ C1P N59 SING N N 43 N N 9QQ C1P C2P SING N N 44 N N 9QQ N29 C27 SING N N 45 N N 9QQ C61 O63 DOUB N N 46 N N 9QQ N22 C6 DOUB N N 47 N N 9QQ C8 C7 SING N N 48 N N 9QQ C8 C41 SING N N 49 N N 9QQ C26 C27 SING N N 50 N N 9QQ C26 C2 SING N N 51 N N 9QQ C7 C6 SING N N 52 N N 9QQ C7 C36 SING N N 53 N N 9QQ C6 C5 SING N N 54 N N 9QQ N21 C1 SING N N 55 N N 9QQ N21 C4 SING N N 56 N N 9QQ C27 O28 DOUB N N 57 N N 9QQ C1 C2 SING N N 58 N N 9QQ C1 C20 SING N N 59 N N 9QQ C2P O3 SING N N 60 N N 9QQ O8R C5R SING N N 61 N N 9QQ C5 C4 DOUB N N 62 N N 9QQ C5 C35 SING N N 63 N N 9QQ C4 C3 SING N N 64 N N 9QQ C2 C3 SING N N 65 N N 9QQ C2 C25 SING N N 66 N N 9QQ O3 P SING N N 67 N N 9QQ C41 C42 SING N N 68 N N 9QQ C3 C30 SING N N 69 N N 9QQ C5R C4R SING N N 70 N N 9QQ C42 C43 SING N N 71 N N 9QQ P O5 DOUB N N 72 N N 9QQ P O4 SING N N 73 N N 9QQ P O2 SING N N 74 N N 9QQ O44 C43 DOUB N N 75 N N 9QQ C43 N45 SING N N 76 N N 9QQ C4R C3R SING N N 77 N N 9QQ C4R O6R SING N N 78 N N 9QQ C30 C31 SING N N 79 N N 9QQ C3R O2 SING N N 80 N N 9QQ C3R C2R SING N N 81 N N 9QQ O6R C1R SING N N 82 N N 9QQ C31 C32 SING N N 83 N N 9QQ C2R C1R SING N N 84 N N 9QQ C2R O7R SING N N 85 N N 9QQ C1R N1B SING N N 86 N N 9QQ C2B N1B SING Y N 87 N N 9QQ C2B N3B DOUB Y N 88 N N 9QQ C32 O34 DOUB N N 89 N N 9QQ C32 N33 SING N N 90 N N 9QQ N1B C8B SING Y N 91 N N 9QQ N3B C9B SING Y N 92 N N 9QQ C8B C9B DOUB Y N 93 N N 9QQ C8B C7B SING Y N 94 N N 9QQ C9B C4B SING Y N 95 N N 9QQ C7B C6B DOUB Y N 96 N N 9QQ C4B C5B DOUB Y N 97 N N 9QQ C6B C5B SING Y N 98 N N 9QQ C6B O6M SING N N 99 N N 9QQ C20 H1 SING N N 100 N N 9QQ C20 H2 SING N N 101 N N 9QQ C20 H3 SING N N 102 N N 9QQ C25 H4 SING N N 103 N N 9QQ C25 H5 SING N N 104 N N 9QQ C25 H6 SING N N 105 N N 9QQ C26 H7 SING N N 106 N N 9QQ C26 H8 SING N N 107 N N 9QQ N29 H9 SING N N 108 N N 9QQ N29 H10 SING N N 109 N N 9QQ C3 H11 SING N N 110 N N 9QQ C30 H12 SING N N 111 N N 9QQ C30 H13 SING N N 112 N N 9QQ C31 H14 SING N N 113 N N 9QQ C31 H15 SING N N 114 N N 9QQ N33 H16 SING N N 115 N N 9QQ N33 H17 SING N N 116 N N 9QQ C35 H18 SING N N 117 N N 9QQ C35 H19 SING N N 118 N N 9QQ C35 H20 SING N N 119 N N 9QQ C36 H21 SING N N 120 N N 9QQ C36 H22 SING N N 121 N N 9QQ C36 H23 SING N N 122 N N 9QQ C37 H24 SING N N 123 N N 9QQ C37 H25 SING N N 124 N N 9QQ N40 H26 SING N N 125 N N 9QQ N40 H27 SING N N 126 N N 9QQ C8 H28 SING N N 127 N N 9QQ C41 H29 SING N N 128 N N 9QQ C41 H30 SING N N 129 N N 9QQ C42 H31 SING N N 130 N N 9QQ C42 H32 SING N N 131 N N 9QQ N45 H33 SING N N 132 N N 9QQ N45 H34 SING N N 133 N N 9QQ C10 H35 SING N N 134 N N 9QQ C46 H36 SING N N 135 N N 9QQ C46 H37 SING N N 136 N N 9QQ C46 H38 SING N N 137 N N 9QQ C47 H39 SING N N 138 N N 9QQ C47 H40 SING N N 139 N N 9QQ C47 H41 SING N N 140 N N 9QQ C13 H42 SING N N 141 N N 9QQ C48 H43 SING N N 142 N N 9QQ C48 H44 SING N N 143 N N 9QQ C49 H45 SING N N 144 N N 9QQ C49 H46 SING N N 145 N N 9QQ N52 H47 SING N N 146 N N 9QQ N52 H48 SING N N 147 N N 9QQ C53 H49 SING N N 148 N N 9QQ C53 H50 SING N N 149 N N 9QQ C53 H51 SING N N 150 N N 9QQ C54 H52 SING N N 151 N N 9QQ C54 H53 SING N N 152 N N 9QQ C54 H54 SING N N 153 N N 9QQ C55 H55 SING N N 154 N N 9QQ C55 H56 SING N N 155 N N 9QQ C56 H57 SING N N 156 N N 9QQ C56 H58 SING N N 157 N N 9QQ N59 H59 SING N N 158 N N 9QQ C18 H60 SING N N 159 N N 9QQ C60 H61 SING N N 160 N N 9QQ C60 H62 SING N N 161 N N 9QQ N62 H63 SING N N 162 N N 9QQ N62 H64 SING N N 163 N N 9QQ C19 H65 SING N N 164 N N 9QQ C1P H66 SING N N 165 N N 9QQ C1P H67 SING N N 166 N N 9QQ C2P H68 SING N N 167 N N 9QQ C2P H69 SING N N 168 N N 9QQ O4 H70 SING N N 169 N N 9QQ C3R H71 SING N N 170 N N 9QQ C2R H72 SING N N 171 N N 9QQ O7R H73 SING N N 172 N N 9QQ C1R H74 SING N N 173 N N 9QQ C4R H75 SING N N 174 N N 9QQ C5R H76 SING N N 175 N N 9QQ C5R H77 SING N N 176 N N 9QQ O8R H78 SING N N 177 N N 9QQ C2B H79 SING N N 178 N N 9QQ C4B H80 SING N N 179 N N 9QQ C5B H81 SING N N 180 N N 9QQ C7B H82 SING N N 181 N N 9QQ O6M H83 SING N N 182 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 9QQ InChI InChI 1.03 "InChI=1S/C59H84N13O15P.Co/c1-28-47-32(11-15-41(61)76)55(3,4)39(69-47)23-36-31(10-14-40(60)75)57(6,24-44(64)79)52(68-36)29(2)48-33(12-16-42(62)77)58(7,25-45(65)80)59(8,71-48)53-34(22-43(63)78)56(5,51(28)70-53)18-17-46(81)66-19-20-85-88(83,84)87-50-38(26-73)86-54(49(50)82)72-27-67-35-13-9-30(74)21-37(35)72;/h9,13,21,23,27,31-34,38,49-50,53-54,73,82H,10-12,14-20,22,24-26H2,1-8H3,(H16,60,61,62,63,64,65,66,68,69,70,71,74,75,76,77,78,79,80,81,83,84);/q;+4/p-1/t31-,32-,33-,34+,38-,49-,50-,53-,54+,56-,57+,58+,59+;/m1./s1" 9QQ InChIKey InChI 1.03 AAUZIRDSHVCNMM-FZHFKLCOSA-M 9QQ SMILES_CANONICAL CACTVS 3.385 "CC1=C2[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]3(C)[C@H]4[C@H](CC(N)=O)[C@@](C)(CCC(=O)NCCO[P](O)(=O)O[C@H]5[C@@H](O)[C@H](O[C@@H]5CO)n6cnc7ccc(O)cc67)C8=[N@@+]4[Co]9([N@]23)[N@+]%10=C1[C@@](C)(CC(N)=O)[C@H](CCC(N)=O)C%10=CC%11=[N@@+]9C(=C8C)[C@@H](CCC(N)=O)C%11(C)C" 9QQ SMILES CACTVS 3.385 "CC1=C2[CH](CCC(N)=O)[C](C)(CC(N)=O)[C]3(C)[CH]4[CH](CC(N)=O)[C](C)(CCC(=O)NCCO[P](O)(=O)O[CH]5[CH](O)[CH](O[CH]5CO)n6cnc7ccc(O)cc67)C8=[N+]4[Co]9([N]23)[N+]%10=C1[C](C)(CC(N)=O)[CH](CCC(N)=O)C%10=CC%11=[N+]9C(=C8C)[CH](CCC(N)=O)C%11(C)C" 9QQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=C2[C@H]([C@]([C@]3(N2[Co]45[N+]6=C(C(=C7[N+]4=C(C=C8[N+]5=C1[C@@]([C@@H]8CCC(=O)N)(C)CC(=O)N)C([C@@H]7CCC(=O)N)(C)C)C)[C@]([C@H]([C@H]36)CC(=O)N)(C)CCC(=O)NCCOP(=O)(O)O[C@@H]9[C@H](O[C@@H]([C@@H]9O)n1cnc2c1cc(cc2)O)CO)C)(C)CC(=O)N)CCC(=O)N" 9QQ SMILES "OpenEye OEToolkits" 2.0.6 "CC1=C2C(C(C3(N2[Co]45[N+]6=C(C(=C7[N+]4=C(C=C8[N+]5=C1C(C8CCC(=O)N)(C)CC(=O)N)C(C7CCC(=O)N)(C)C)C)C(C(C36)CC(=O)N)(C)CCC(=O)NCCOP(=O)(O)OC9C(OC(C9O)n1cnc2c1cc(cc2)O)CO)C)(C)CC(=O)N)CCC(=O)N" # 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 9QQ CO 5 "square pyramid" "square pyramidal" SPY FindGeo 5OBP 1 9QQ CO 5 square-pyramid "square pyramidal" SQP MetalCoord 5OBP # _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 9QQ _pdbx_chem_comp_atom_coordination_sphere.atom_id CO _pdbx_chem_comp_atom_coordination_sphere.descriptor "@SQP{Co,N,N,N,N,O}" _pdbx_chem_comp_atom_coordination_sphere.provenance MetalCoord _pdbx_chem_comp_atom_coordination_sphere.representative_entry_id 5OBP # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9QQ "Create component" 2017-06-29 EBI 9QQ "Initial release" 2018-02-14 RCSB 9QQ "Other modification" 2026-07-17 RCSB 9QQ "Other modification" 2026-07-31 RCSB #