data_BVQ # _chem_comp.id BVQ _chem_comp.name NORPSEUDO-B12 _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C57 H82 Co N16 O14 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2014-06-25 _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 1305.267 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BVQ _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 4UQU _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 BVQ P P P 0 1 N N N N N N 10.456 -59.837 -20.768 -4.997 2.641 -1.681 P BVQ 1 BVQ CO CO CO ? 0 N N R N N N 3.258 -54.856 -16.194 2.393 0.343 0.914 CO BVQ 2 BVQ C1 C1 C 0 1 N N R N N N 5.251 -52.863 -16.508 1.686 1.998 -1.256 C1 BVQ 3 BVQ C2 C2 C 0 1 N N S N N N 5.584 -51.473 -15.846 2.343 2.363 -2.708 C2 BVQ 4 BVQ O2 O2 O 0 1 N N N N N N 10.804 -58.694 -19.709 -5.090 1.137 -1.121 O2 BVQ 5 BVQ C3 C3 C 0 1 N N S N N N 5.443 -51.814 -14.312 2.654 0.911 -3.247 C3 BVQ 6 BVQ O3 O3 O 0 1 N N N N N N 9.137 -59.279 -21.427 -5.825 3.428 -0.555 O3 BVQ 7 BVQ C4 C4 C 0 1 N N N N N N 4.486 -52.981 -14.348 3.085 0.189 -1.962 C4 BVQ 8 BVQ O4 O4 O 0 1 N N N N N N 11.558 -60.007 -21.752 -3.578 3.098 -1.644 O4 BVQ 9 BVQ C5 C5 C 0 1 N N N N N N 3.733 -53.493 -13.159 4.026 -0.864 -1.791 C5 BVQ 10 BVQ O5 O5 O -1 1 N N N N N N 9.984 -61.071 -20.007 -5.744 2.752 -2.968 O5 BVQ 11 BVQ C6 C6 C 0 1 N N N N N N 2.959 -54.639 -13.225 3.979 -1.733 -0.637 C6 BVQ 12 BVQ C7 C7 C 0 1 N N S N N N 2.135 -55.343 -12.145 4.680 -3.096 -0.368 C7 BVQ 13 BVQ C8 C8 C 0 1 N N S N N N 2.302 -56.808 -12.613 4.410 -3.323 1.167 C8 BVQ 14 BVQ C9 C9 C 0 1 N N N N N N 2.355 -56.596 -14.105 3.266 -2.345 1.420 C9 BVQ 15 BVQ C10 C10 C 0 1 N N N N N N 1.902 -57.575 -14.978 2.444 -2.338 2.551 C10 BVQ 16 BVQ C11 C11 C 0 1 N N N N N N 1.997 -57.477 -16.344 1.522 -1.401 3.012 C11 BVQ 17 BVQ C12 C12 C 0 1 N N N N N N 1.504 -58.603 -17.226 0.580 -1.604 4.202 C12 BVQ 18 BVQ C13 C13 C 0 1 N N S N N N 1.796 -58.092 -18.681 -0.336 -0.359 4.019 C13 BVQ 19 BVQ C14 C14 C 0 1 N N N N N N 2.529 -56.705 -18.411 0.593 0.599 3.260 C14 BVQ 20 BVQ C15 C15 C 0 1 N N N N N N 2.939 -55.872 -19.427 0.619 2.011 3.283 C15 BVQ 21 BVQ C16 C16 C 0 1 N N N N N N 3.680 -54.594 -19.129 1.007 2.773 2.126 C16 BVQ 22 BVQ C17 C17 C 0 1 N N R N N N 4.279 -53.614 -20.135 0.819 4.258 1.704 C17 BVQ 23 BVQ C18 C18 C 0 1 N N R N N N 5.149 -52.758 -19.188 1.201 4.251 0.165 C18 BVQ 24 BVQ C19 C19 C 0 1 N N R N N N 4.434 -52.857 -17.825 1.975 2.916 -0.043 C19 BVQ 25 BVQ N1B N1B N 0 1 Y N N N N N 12.568 -56.675 -18.265 -2.936 -2.983 -0.512 N1B BVQ 26 BVQ C1P C1P C 0 1 N N N N N N 7.801 -57.894 -22.892 -5.147 5.519 0.468 C1P BVQ 27 BVQ C1R C1R C 0 1 N N S N N N 11.345 -56.811 -17.473 -3.375 -2.036 -1.535 C1R BVQ 28 BVQ C20 C20 C 0 1 N N N N N N 6.449 -53.768 -16.729 0.248 1.452 -1.156 C20 BVQ 29 BVQ N21 N21 N 0 1 N N R N N N 4.377 -53.501 -15.533 2.483 0.782 -0.947 N21 BVQ 30 BVQ N22 N22 N 0 1 N N R N N N 2.953 -55.416 -14.381 3.187 -1.391 0.455 N22 BVQ 31 BVQ N23 N23 N -1 1 N N S N N N 2.607 -56.465 -17.019 1.481 -0.137 2.520 N23 BVQ 32 BVQ N24 N24 N 0 1 N N S N N N 3.776 -54.190 -17.881 1.709 2.156 1.200 N24 BVQ 33 BVQ C25 C25 C 0 1 N N N N N N 6.971 -50.934 -16.257 1.369 3.193 -3.574 C25 BVQ 34 BVQ C26 C26 C 0 1 N N N N N N 4.437 -50.484 -16.207 3.735 3.121 -2.698 C26 BVQ 35 BVQ C27 C27 C 0 1 N N N N N N 4.491 -49.093 -15.551 4.374 3.545 -4.018 C27 BVQ 36 BVQ O28 O28 O 0 1 N N N N N N 5.288 -48.862 -14.636 5.107 2.758 -4.629 O28 BVQ 37 BVQ N29 N29 N 0 1 N N N N N N 3.665 -48.185 -16.036 4.179 4.785 -4.468 N29 BVQ 38 BVQ C2B C2B C 0 1 Y N N N N N 12.514 -56.128 -19.466 -3.729 -3.445 0.486 C2B BVQ 39 BVQ C2P C2P C 0 1 N N N N N N 9.204 -58.422 -22.553 -5.978 4.848 -0.605 C2P BVQ 40 BVQ C2R C2R C 0 1 N N R N N N 10.847 -58.250 -17.304 -3.292 -0.560 -1.148 C2R BVQ 41 BVQ C30 C30 C 0 1 N N N N N N 6.790 -52.110 -13.622 1.625 0.035 -4.032 C30 BVQ 42 BVQ C31 C31 C 0 1 N N N N N N 7.337 -50.924 -12.816 2.026 -0.377 -5.456 C31 BVQ 43 BVQ C32 C32 C 0 1 N N N N N N 8.736 -51.185 -12.306 0.972 -1.205 -6.166 C32 BVQ 44 BVQ N33 N33 N 0 1 N N N N N N 9.012 -50.734 -11.088 0.167 -0.606 -7.036 N33 BVQ 45 BVQ O34 O34 O 0 1 N N N N N N 9.556 -51.791 -12.996 0.883 -2.414 -5.923 O34 BVQ 46 BVQ C35 C35 C 0 1 N N N N N N 3.962 -52.643 -11.942 5.056 -1.105 -2.900 C35 BVQ 47 BVQ C36 C36 C 0 1 N N N N N N 2.623 -55.254 -10.683 4.032 -4.157 -1.289 C36 BVQ 48 BVQ C37 C37 C 0 1 N N N N N N 0.641 -54.966 -12.239 6.250 -3.077 -0.535 C37 BVQ 49 BVQ C38 C38 C 0 1 N N N N N N 0.306 -53.666 -11.453 7.104 -4.263 -0.111 C38 BVQ 50 BVQ O39 O39 O 0 1 N N N N N N 0.882 -52.618 -11.750 7.611 -4.279 1.017 O39 BVQ 51 BVQ N3B N3B N 0 1 Y N N N N N 13.726 -55.926 -20.030 -3.135 -4.290 1.289 N3B BVQ 52 BVQ C3R C3R C 0 1 N N S N N N 10.017 -58.409 -18.572 -4.537 0.032 -1.831 C3R BVQ 53 BVQ N40 N40 N 0 1 N N N N N N -0.638 -53.733 -10.525 7.315 -5.250 -0.980 N40 BVQ 54 BVQ C41 C41 C 0 1 N N N N N N 3.679 -57.341 -12.183 4.220 -4.785 1.684 C41 BVQ 55 BVQ C42 C42 C 0 1 N N N N N N 4.089 -58.661 -12.834 4.715 -5.104 3.104 C42 BVQ 56 BVQ C43 C43 C 0 1 N N N N N N 5.587 -58.871 -12.825 4.056 -6.323 3.721 C43 BVQ 57 BVQ O44 O44 O 0 1 N N N N N N 6.308 -58.360 -13.688 4.507 -7.449 3.480 O44 BVQ 58 BVQ N45 N45 N 0 1 N N N N N N 6.060 -59.647 -11.865 3.002 -6.145 4.509 N45 BVQ 59 BVQ C46 C46 C 0 1 N N N N N N -0.004 -58.871 -17.101 1.378 -1.519 5.523 C46 BVQ 60 BVQ C47 C47 C 0 1 N N N N N N 2.280 -59.853 -16.782 -0.133 -2.978 4.156 C47 BVQ 61 BVQ C48 C48 C 0 1 N N N N N N 2.520 -59.156 -19.537 -1.689 -0.356 3.249 C48 BVQ 62 BVQ C49 C49 C 0 1 N N N N N N 4.053 -59.107 -19.548 -2.882 0.234 4.016 C49 BVQ 63 BVQ N4B N4B N 0 1 Y N N N N N 15.984 -56.382 -19.261 -0.892 -5.200 1.328 N4B BVQ 64 BVQ C4R C4R C 0 1 N N R N N N 9.370 -57.033 -18.727 -5.542 -1.120 -1.788 C4R BVQ 65 BVQ C50 C50 C 0 1 N N N N N N 4.668 -59.779 -20.759 -4.216 0.044 3.319 C50 BVQ 66 BVQ O51 O51 O 0 1 N N N N N N 3.966 -60.184 -21.692 -4.535 0.805 2.398 O51 BVQ 67 BVQ N52 N52 N 0 1 N N N N N N 5.990 -59.859 -20.772 -5.013 -0.941 3.718 N52 BVQ 68 BVQ C53 C53 C 0 1 N N N N N N 2.681 -56.218 -20.865 0.093 2.718 4.535 C53 BVQ 69 BVQ C54 C54 C 0 1 N N N N N N 3.132 -52.814 -20.790 1.794 5.127 2.552 C54 BVQ 70 BVQ C55 C55 C 0 1 N N N N N N 5.185 -54.187 -21.263 -0.635 4.798 1.897 C55 BVQ 71 BVQ C56 C56 C 0 1 N N N N N N 6.269 -55.151 -20.774 -1.820 3.888 1.519 C56 BVQ 72 BVQ C57 C57 C 0 1 N N N N N N 6.968 -55.793 -21.953 -3.167 4.564 1.662 C57 BVQ 73 BVQ O58 O58 O 0 1 N N N N N N 7.237 -55.161 -22.973 -3.660 4.696 2.793 O58 BVQ 74 BVQ N59 N59 N 0 1 N N N N N N 7.266 -57.080 -21.814 -3.770 5.011 0.543 N59 BVQ 75 BVQ C5B C5B C 0 1 Y N N N N N 16.570 -56.930 -18.192 0.245 -5.134 0.657 C5B BVQ 76 BVQ C5R C5R C 0 1 N N N N N N 8.025 -56.898 -18.052 -6.573 -1.155 -2.896 C5R BVQ 77 BVQ C60 C60 C 0 1 N N N N N N 5.412 -51.318 -19.680 1.862 5.506 -0.469 C60 BVQ 78 BVQ C61 C61 C 0 1 N N N N N N 6.564 -51.283 -20.661 1.035 6.787 -0.502 C61 BVQ 79 BVQ N62 N62 N 0 1 N N N N N N 6.330 -50.699 -21.826 1.445 7.825 0.226 N62 BVQ 80 BVQ O63 O63 O 0 1 N N N N N N 7.663 -51.767 -20.357 0.021 6.850 -1.206 O63 BVQ 81 BVQ N6B N6B N 0 1 Y N N N N N 16.002 -57.439 -17.093 0.532 -4.414 -0.432 N6B BVQ 82 BVQ O6R O6R O 0 1 N N N N N N 10.302 -56.107 -18.120 -4.738 -2.314 -1.866 O6R BVQ 83 BVQ N7A N7A N 0 1 N N N N N N 14.091 -57.975 -15.912 -0.089 -2.916 -2.053 N7A BVQ 84 BVQ C7B C7B C 0 1 Y N N N N N 14.655 -57.414 -16.985 -0.425 -3.618 -0.967 C7B BVQ 85 BVQ O7R O7R O 0 1 N N N N N N 11.938 -59.160 -17.265 -3.285 -0.358 0.253 O7R BVQ 86 BVQ C8B C8B C 0 1 Y N N N N N 13.922 -56.841 -18.047 -1.704 -3.603 -0.336 C8B BVQ 87 BVQ O8R O8R O 0 1 N N N N N N 7.042 -57.702 -18.691 -7.429 -2.277 -2.758 O8R BVQ 88 BVQ C9B C9B C 0 1 Y N N N N N 14.652 -56.373 -19.129 -1.856 -4.418 0.802 C9B BVQ 89 BVQ H3 H3 H 0 1 N N N N N N 4.962 -50.963 -13.808 3.444 0.993 -3.818 H3 BVQ 90 BVQ H5 H5 H 0 1 N N N N N N 10.490 -61.826 -20.283 -5.075 2.901 -4.014 H5 BVQ 91 BVQ H8 H8 H 0 1 N N N N N N 1.472 -57.455 -12.292 5.143 -2.910 1.696 H8 BVQ 92 BVQ H13 H13 H 0 1 N N N N N N 0.831 -57.869 -19.159 -0.511 0.022 4.918 H13 BVQ 93 BVQ H18 H18 H 0 1 N N N N N N 6.124 -53.258 -19.089 0.358 4.128 -0.344 H18 BVQ 94 BVQ H19 H19 H 0 1 N N N N N N 3.669 -52.069 -17.765 2.937 3.129 -0.062 H19 BVQ 95 BVQ H1P H1P H 0 1 N N N N N N 7.859 -57.284 -23.806 -5.586 5.393 1.333 H1P BVQ 96 BVQ H1PA H1PA H 0 0 N N N N N N 7.129 -58.748 -23.063 -5.113 6.481 0.290 H1PA BVQ 97 BVQ H1R H1R H 0 1 N N N N N N 11.515 -56.387 -16.473 -2.837 -2.180 -2.357 H1R BVQ 98 BVQ H20 H20 H 0 1 N N N N N N 6.118 -54.709 -17.193 0.067 1.111 -0.261 H20 BVQ 99 BVQ H20A H20A H 0 0 N N N N N N 7.170 -53.267 -17.392 0.115 0.727 -1.781 H20A BVQ 100 BVQ H20B H20B H 0 0 N N N N N N 6.928 -53.984 -15.763 -0.393 2.159 -1.360 H20B BVQ 101 BVQ H25 H25 H 0 1 N N N N N N 7.149 -49.965 -15.767 1.306 4.100 -3.224 H25 BVQ 102 BVQ H25A H25A H 0 0 N N N N N N 7.748 -51.649 -15.949 0.484 2.793 -3.569 H25A BVQ 103 BVQ H25B H25B H 0 0 N N N N N N 7.005 -50.804 -17.349 1.687 3.226 -4.495 H25B BVQ 104 BVQ H26 H26 H 0 1 N N N N N N 4.453 -50.339 -17.297 4.396 2.561 -2.219 H26 BVQ 105 BVQ H26A H26A H 0 0 N N N N N N 3.487 -50.954 -15.913 3.637 3.942 -2.160 H26A BVQ 106 BVQ HN29 HN29 H 0 0 N N N N N N 3.665 -47.258 -15.661 4.550 5.043 -5.231 HN29 BVQ 107 BVQ HN2A HN2A H 0 0 N N N N N N 3.039 -48.424 -16.778 3.675 5.360 -4.012 HN2A BVQ 108 BVQ H2B H2B H 0 1 N N N N N N 11.586 -55.866 -19.953 -4.624 -3.173 0.594 H2B BVQ 109 BVQ H2P H2P H 0 1 N N N N N N 9.868 -57.575 -22.328 -6.926 5.077 -0.474 H2P BVQ 110 BVQ H2PA H2PA H 0 0 N N N N N N 9.601 -58.980 -23.413 -5.705 5.183 -1.490 H2PA BVQ 111 BVQ H2R H2R H 0 1 N N N N N N 10.208 -58.332 -16.412 -2.486 -0.155 -1.558 H2R BVQ 112 BVQ H30 H30 H 0 1 N N N N N N 6.652 -52.961 -12.939 0.768 0.510 -4.084 H30 BVQ 113 BVQ H30A H30A H 0 0 N N N N N N 7.526 -52.375 -14.395 1.461 -0.790 -3.518 H30A BVQ 114 BVQ H31 H31 H 0 1 N N N N N N 7.354 -50.033 -13.461 2.846 -0.891 -5.412 H31 BVQ 115 BVQ H31A H31A H 0 0 N N N N N N 6.674 -50.742 -11.957 2.205 0.421 -5.975 H31A BVQ 116 BVQ HN33 HN33 H 0 0 N N N N N N 9.919 -50.882 -10.694 -0.449 -1.086 -7.458 HN33 BVQ 117 BVQ HN3A HN3A H 0 0 N N N N N N 8.313 -50.247 -10.565 0.222 0.266 -7.209 HN3A BVQ 118 BVQ H35 H35 H 0 1 N N N N N N 3.392 -53.053 -11.095 4.868 -0.564 -3.678 H35 BVQ 119 BVQ H35A H35A H 0 0 N N N N N N 5.034 -52.638 -11.695 5.043 -2.037 -3.162 H35A BVQ 120 BVQ H35B H35B H 0 0 N N N N N N 3.628 -51.615 -12.145 5.938 -0.878 -2.568 H35B BVQ 121 BVQ H36 H36 H 0 1 N N N N N N 1.930 -55.806 -10.030 4.479 -5.019 -1.183 H36 BVQ 122 BVQ H36A H36A H 0 0 N N N N N N 3.629 -55.693 -10.605 4.110 -3.878 -2.215 H36A BVQ 123 BVQ H36B H36B H 0 0 N N N N N N 2.658 -54.200 -10.372 3.091 -4.253 -1.069 H36B BVQ 124 BVQ H37 H37 H 0 1 N N N N N N 0.381 -54.816 -13.297 6.586 -2.296 -0.065 H37 BVQ 125 BVQ H37A H37A H 0 0 N N N N N N 0.042 -55.792 -11.828 6.444 -2.930 -1.470 H37A BVQ 126 BVQ H3R H3R H 0 1 N N N N N N 9.240 -59.172 -18.417 -4.318 0.289 -2.760 H3R BVQ 127 BVQ HN40 HN40 H 0 0 N N N N N N -0.912 -52.908 -10.030 7.813 -5.946 -0.747 HN40 BVQ 128 BVQ HN4A HN4A H 0 0 N N N N N N -1.076 -54.608 -10.320 6.960 -5.220 -1.796 HN4A BVQ 129 BVQ H41 H41 H 0 1 N N N N N N 4.434 -56.584 -12.440 4.692 -5.397 1.079 H41 BVQ 130 BVQ H41A H41A H 0 0 N N N N N N 3.664 -57.488 -11.093 3.262 -5.010 1.632 H41A BVQ 131 BVQ H42 H42 H 0 1 N N N N N N 3.614 -59.487 -12.285 4.554 -4.339 3.676 H42 BVQ 132 BVQ H42A H42A H 0 0 N N N N N N 3.739 -58.664 -13.877 5.671 -5.252 3.072 H42A BVQ 133 BVQ HN45 HN45 H 0 0 N N N N N N 7.040 -59.842 -11.817 2.612 -6.852 4.877 HN45 BVQ 134 BVQ HN4B HN4B H 0 0 N N N N N N 5.438 -60.039 -11.187 2.671 -5.336 4.677 HN4B BVQ 135 BVQ H46 H46 H 0 1 N N N N N N -0.286 -59.699 -17.768 0.766 -1.559 6.286 H46 BVQ 136 BVQ H46A H46A H 0 0 N N N N N N -0.244 -59.140 -16.062 1.876 -0.678 5.554 H46A BVQ 137 BVQ H46B H46B H 0 0 N N N N N N -0.562 -57.966 -17.383 2.011 -2.263 5.576 H46B BVQ 138 BVQ H47 H47 H 0 1 N N N N N N 1.966 -60.715 -17.389 0.504 -3.694 4.357 H47 BVQ 139 BVQ H47A H47A H 0 0 N N N N N N 3.358 -59.682 -16.918 -0.499 -3.126 3.264 H47A BVQ 140 BVQ H47B H47B H 0 0 N N N N N N 2.072 -60.056 -15.721 -0.859 -2.997 4.811 H47B BVQ 141 BVQ H48 H48 H 0 1 N N N N N N 2.221 -60.146 -19.161 -1.920 -1.272 2.990 H48 BVQ 142 BVQ H48A H48A H 0 0 N N N N N N 2.176 -59.039 -20.575 -1.581 0.158 2.415 H48A BVQ 143 BVQ H49 H49 H 0 1 N N N N N N 4.368 -58.053 -19.536 -2.731 1.182 4.140 H49 BVQ 144 BVQ H49A H49A H 0 0 N N N N N N 4.424 -59.611 -18.643 -2.926 -0.175 4.893 H49A BVQ 145 BVQ H4R H4R H 0 1 N N N N N N 9.260 -56.809 -19.798 -6.015 -1.107 -0.917 H4R BVQ 146 BVQ HN52 HN52 H 0 0 N N N N N N 6.459 -60.260 -21.559 -5.796 -1.053 3.316 HN52 BVQ 147 BVQ HN5A HN5A H 0 0 N N N N N N 6.519 -59.519 -19.995 -4.785 -1.496 4.376 HN5A BVQ 148 BVQ H53 H53 H 0 1 N N N N N N 3.086 -55.426 -21.512 0.171 2.138 5.307 H53 BVQ 149 BVQ H53A H53A H 0 0 N N N N N N 3.170 -57.173 -21.106 -0.838 2.955 4.403 H53A BVQ 150 BVQ H53B H53B H 0 0 N N N N N N 1.597 -56.309 -21.031 0.608 3.520 4.701 H53B BVQ 151 BVQ H54 H54 H 0 1 N N N N N N 3.549 -52.103 -21.518 1.715 6.065 2.301 H54 BVQ 152 BVQ H54A H54A H 0 0 N N N N N N 2.449 -53.506 -21.304 2.713 4.829 2.405 H54A BVQ 153 BVQ H54B H54B H 0 0 N N N N N N 2.580 -52.263 -20.014 1.583 5.044 3.493 H54B BVQ 154 BVQ H55 H55 H 0 1 N N N N N N 4.545 -54.723 -21.979 -0.727 5.625 1.385 H55 BVQ 155 BVQ H55A H55A H 0 0 N N N N N N 5.677 -53.344 -21.770 -0.751 5.042 2.837 H55A BVQ 156 BVQ H56 H56 H 0 1 N N N N N N 7.005 -54.596 -20.174 -1.811 3.104 2.085 H56 BVQ 157 BVQ H56A H56A H 0 0 N N N N N N 5.807 -55.934 -20.155 -1.715 3.585 0.606 H56A BVQ 158 BVQ HN59 HN59 H 0 0 N N N N N N 7.115 -57.510 -20.924 -3.314 5.035 -0.208 HN59 BVQ 159 BVQ H5B H5B H 0 1 N N N N N N 17.649 -56.967 -18.219 0.955 -5.674 0.995 H5B BVQ 160 BVQ H5R H5R H 0 1 N N N N N N 8.118 -57.213 -17.002 -6.121 -1.199 -3.764 H5R BVQ 161 BVQ H5RA H5RA H 0 0 N N N N N N 7.708 -55.845 -18.092 -7.109 -0.335 -2.870 H5RA BVQ 162 BVQ H60 H60 H 0 1 N N N N N N 4.507 -50.936 -20.174 2.079 5.295 -1.390 H60 BVQ 163 BVQ H60A H60A H 0 0 N N N N N N 5.655 -50.681 -18.817 2.710 5.683 -0.022 H60A BVQ 164 BVQ HN62 HN62 H 0 0 N N N N N N 7.059 -50.634 -22.508 0.977 8.579 0.224 HN62 BVQ 165 BVQ HN6A HN6A H 0 0 N N N N N N 5.425 -50.323 -22.024 2.187 7.777 0.716 HN6A BVQ 166 BVQ HN7A HN7A H 0 0 N N N N N N 14.803 -58.350 -15.318 0.714 -3.018 -2.403 HN7A BVQ 167 BVQ HN7B HN7B H 0 0 N N N N N N 13.569 -57.285 -15.411 -0.625 -2.335 -2.416 HN7B BVQ 168 BVQ HO7R HO7R H 0 0 N N N N N N 11.609 -60.045 -17.160 -3.108 0.444 0.435 HO7R BVQ 169 BVQ HO8R HO8R H 0 0 N N N N N N 6.209 -57.597 -18.247 -7.992 -2.272 -3.389 HO8R BVQ 170 BVQ H10 H10 H 0 1 N N N N N N 1.450 -58.462 -14.560 2.543 -3.072 3.127 H10 BVQ 171 # 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 BVQ P O2 SING N N 1 N N BVQ P O3 SING N N 2 N N BVQ P O4 DOUB N N 3 N N BVQ P O5 SING N N 4 N N BVQ CO N21 SING N N 5 Y N BVQ CO N22 SING N N 6 Y N BVQ CO N23 SING N N 7 Y N BVQ CO N24 SING N N 8 Y N BVQ C1 C2 SING N N 9 N N BVQ C1 C19 SING N N 10 N N BVQ C1 C20 SING N N 11 N N BVQ C1 N21 SING N N 12 N N BVQ C2 C3 SING N N 13 N N BVQ C2 C25 SING N N 14 N N BVQ C2 C26 SING N N 15 N N BVQ O2 C3R SING N N 16 N N BVQ C3 C4 SING N N 17 N N BVQ C3 C30 SING N N 18 N N BVQ O3 C2P SING N N 19 N N BVQ C4 C5 SING N N 20 N N BVQ C4 N21 DOUB N N 21 N N BVQ C5 C6 DOUB N N 22 N N BVQ C5 C35 SING N N 23 N N BVQ C6 C7 SING N N 24 N N BVQ C6 N22 SING N N 25 N N BVQ C7 C8 SING N N 26 N N BVQ C7 C36 SING N N 27 N N BVQ C7 C37 SING N N 28 N N BVQ C8 C9 SING N N 29 N N BVQ C8 C41 SING N N 30 N N BVQ C9 C10 SING N N 31 N N BVQ C9 N22 DOUB N N 32 N N BVQ C10 C11 DOUB N N 33 N N BVQ C11 C12 SING N N 34 N N BVQ C11 N23 SING N N 35 N N BVQ C12 C13 SING N N 36 N N BVQ C12 C46 SING N N 37 N N BVQ C12 C47 SING N N 38 N N BVQ C13 C14 SING N N 39 N N BVQ C13 C48 SING N N 40 N N BVQ C14 C15 DOUB N N 41 N N BVQ C14 N23 SING N N 42 N N BVQ C15 C16 SING N N 43 N N BVQ C15 C53 SING N N 44 N N BVQ C16 C17 SING N N 45 N N BVQ C16 N24 DOUB N N 46 N N BVQ C17 C18 SING N N 47 N N BVQ C17 C54 SING N N 48 N N BVQ C17 C55 SING N N 49 N N BVQ C18 C19 SING N N 50 N N BVQ C18 C60 SING N N 51 N N BVQ C19 N24 SING N N 52 N N BVQ N1B C1R SING N N 53 N N BVQ N1B C2B SING Y N 54 N N BVQ N1B C8B SING Y N 55 N N BVQ C1P C2P SING N N 56 N N BVQ C1P N59 SING N N 57 N N BVQ C1R C2R SING N N 58 N N BVQ C1R O6R SING N N 59 N N BVQ C26 C27 SING N N 60 N N BVQ C27 O28 DOUB N N 61 N N BVQ C27 N29 SING N N 62 N N BVQ C2B N3B DOUB Y N 63 N N BVQ C2R C3R SING N N 64 N N BVQ C2R O7R SING N N 65 N N BVQ C30 C31 SING N N 66 N N BVQ C31 C32 SING N N 67 N N BVQ C32 N33 SING N N 68 N N BVQ C32 O34 DOUB N N 69 N N BVQ C37 C38 SING N N 70 N N BVQ C38 O39 DOUB N N 71 N N BVQ C38 N40 SING N N 72 N N BVQ N3B C9B SING Y N 73 N N BVQ C3R C4R SING N N 74 N N BVQ C41 C42 SING N N 75 N N BVQ C42 C43 SING N N 76 N N BVQ C43 O44 DOUB N N 77 N N BVQ C43 N45 SING N N 78 N N BVQ C48 C49 SING N N 79 N N BVQ C49 C50 SING N N 80 N N BVQ N4B C5B DOUB Y N 81 N N BVQ N4B C9B SING Y N 82 N N BVQ C4R C5R SING N N 83 N N BVQ C4R O6R SING N N 84 N N BVQ C50 O51 DOUB N N 85 N N BVQ C50 N52 SING N N 86 N N BVQ C55 C56 SING N N 87 N N BVQ C56 C57 SING N N 88 N N BVQ C57 O58 DOUB N N 89 N N BVQ C57 N59 SING N N 90 N N BVQ C5B N6B SING Y N 91 N N BVQ C5R O8R SING N N 92 N N BVQ C60 C61 SING N N 93 N N BVQ C61 N62 SING N N 94 N N BVQ C61 O63 DOUB N N 95 N N BVQ N6B C7B DOUB Y N 96 N N BVQ N7A C7B SING N N 97 N N BVQ C7B C8B SING Y N 98 N N BVQ C8B C9B DOUB Y N 99 N N BVQ C3 H3 SING N N 100 N N BVQ C8 H8 SING N N 101 N N BVQ C13 H13 SING N N 102 N N BVQ C18 H18 SING N N 103 N N BVQ C19 H19 SING N N 104 N N BVQ C1P H1P SING N N 105 N N BVQ C1P H1PA SING N N 106 N N BVQ C1R H1R SING N N 107 N N BVQ C20 H20 SING N N 108 N N BVQ C20 H20A SING N N 109 N N BVQ C20 H20B SING N N 110 N N BVQ C25 H25 SING N N 111 N N BVQ C25 H25A SING N N 112 N N BVQ C25 H25B SING N N 113 N N BVQ C26 H26 SING N N 114 N N BVQ C26 H26A SING N N 115 N N BVQ N29 HN29 SING N N 116 N N BVQ N29 HN2A SING N N 117 N N BVQ C2B H2B SING N N 118 N N BVQ C2P H2P SING N N 119 N N BVQ C2P H2PA SING N N 120 N N BVQ C2R H2R SING N N 121 N N BVQ C30 H30 SING N N 122 N N BVQ C30 H30A SING N N 123 N N BVQ C31 H31 SING N N 124 N N BVQ C31 H31A SING N N 125 N N BVQ N33 HN33 SING N N 126 N N BVQ N33 HN3A SING N N 127 N N BVQ C35 H35 SING N N 128 N N BVQ C35 H35A SING N N 129 N N BVQ C35 H35B SING N N 130 N N BVQ C36 H36 SING N N 131 N N BVQ C36 H36A SING N N 132 N N BVQ C36 H36B SING N N 133 N N BVQ C37 H37 SING N N 134 N N BVQ C37 H37A SING N N 135 N N BVQ C3R H3R SING N N 136 N N BVQ N40 HN40 SING N N 137 N N BVQ N40 HN4A SING N N 138 N N BVQ C41 H41 SING N N 139 N N BVQ C41 H41A SING N N 140 N N BVQ C42 H42 SING N N 141 N N BVQ C42 H42A SING N N 142 N N BVQ N45 HN45 SING N N 143 N N BVQ N45 HN4B SING N N 144 N N BVQ C46 H46 SING N N 145 N N BVQ C46 H46A SING N N 146 N N BVQ C46 H46B SING N N 147 N N BVQ C47 H47 SING N N 148 N N BVQ C47 H47A SING N N 149 N N BVQ C47 H47B SING N N 150 N N BVQ C48 H48 SING N N 151 N N BVQ C48 H48A SING N N 152 N N BVQ C49 H49 SING N N 153 N N BVQ C49 H49A SING N N 154 N N BVQ C4R H4R SING N N 155 N N BVQ N52 HN52 SING N N 156 N N BVQ N52 HN5A SING N N 157 N N BVQ C53 H53 SING N N 158 N N BVQ C53 H53A SING N N 159 N N BVQ C53 H53B SING N N 160 N N BVQ C54 H54 SING N N 161 N N BVQ C54 H54A SING N N 162 N N BVQ C54 H54B SING N N 163 N N BVQ C55 H55 SING N N 164 N N BVQ C55 H55A SING N N 165 N N BVQ C56 H56 SING N N 166 N N BVQ C56 H56A SING N N 167 N N BVQ N59 HN59 SING N N 168 N N BVQ C5B H5B SING N N 169 N N BVQ C5R H5R SING N N 170 N N BVQ C5R H5RA SING N N 171 N N BVQ C60 H60 SING N N 172 N N BVQ C60 H60A SING N N 173 N N BVQ N62 HN62 SING N N 174 N N BVQ N62 HN6A SING N N 175 N N BVQ N7A HN7A SING N N 176 N N BVQ N7A HN7B SING N N 177 N N BVQ O7R HO7R SING N N 178 N N BVQ O8R HO8R SING N N 179 N N BVQ O5 H5 SING N N 180 N N BVQ C10 H10 SING N N 181 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 BVQ InChI InChI 1.03 "InChI=1S/C57H83N16O14P.Co/c1-26-42-29(10-13-36(59)76)53(3,4)34(70-42)20-32-28(9-12-35(58)75)55(6,21-39(62)79)48(69-32)27(2)43-30(11-14-37(60)77)56(7,22-40(63)80)57(8,72-43)49-31(19-38(61)78)54(5,47(26)71-49)16-15-41(81)65-17-18-85-88(83,84)87-46-33(23-74)86-52(45(46)82)73-25-68-51-44(73)50(64)66-24-67-51;/h20,24-25,28-31,33,45-46,49,52,74,82H,9-19,21-23H2,1-8H3,(H17,58,59,60,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,83,84);/q;+6/p-1/t28-,29-,30-,31+,33-,45-,46-,49-,52+,54-,55+,56+,57+;/m1./s1" BVQ InChIKey InChI 1.03 XZMFKDUDYMLUGK-GVNDBXLGSA-M BVQ SMILES_CANONICAL CACTVS 3.385 "CC1=C2[C@@H](CCC(N)=O)C(C)(C)C3=CC4=[N@+]5C(=C(C)C6=[N@+]7[C@@](C)([C@H]8[C@H](CC(N)=O)[C@@](C)(CCC(=O)NCCO[P](O)(=O)O[C@H]9[C@@H](O)[C@H](O[C@@H]9CO)n%10cnc%11ncnc(N)c%10%11)C1=[N@+]8[Co@++]57[N@]23)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O" BVQ SMILES CACTVS 3.385 "CC1=C2[CH](CCC(N)=O)C(C)(C)C3=CC4=[N+]5C(=C(C)C6=[N+]7[C](C)([CH]8[CH](CC(N)=O)[C](C)(CCC(=O)NCCO[P](O)(=O)O[CH]9[CH](O)[CH](O[CH]9CO)n%10cnc%11ncnc(N)c%10%11)C1=[N+]8[Co++]57[N]23)[C](C)(CC(N)=O)[CH]6CCC(N)=O)[C](C)(CC(N)=O)[CH]4CCC(N)=O" BVQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=C2[C@@]([C@@H](C3=[N+]2[Co@@+2]45N6C(=C3)C([C@@H](C6=C(C7=[N+]4[C@H]([C@@H]([C@@]7(C)CCC(=O)NCCOP(=O)(O)O[C@@H]8[C@H](O[C@@H]([C@@H]8O)n9cnc2c9c(ncn2)N)CO)CC(=O)N)[C@@]2([N+]5=C1[C@H]([C@]2(C)CC(=O)N)CCC(=O)N)C)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N" BVQ SMILES "OpenEye OEToolkits" 1.7.6 "CC1=C2C(C(C3=CC4=[N+]5C(=C(C6=[N+]7[Co+2]5(N32)[N+]8=C1C(C(C8C7(C(C6CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)(C)CCC(=O)NCCOP(=O)(O)OC9C(OC(C9O)n1cnc2c1c(ncn2)N)CO)C)C(C4CCC(=O)N)(C)CC(=O)N)(C)C)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 BVQ CO 4 "square plane" "square planar" SPL FindGeo 5M8Z 1 BVQ CO 4 square-planar "square planar" SPL MetalCoord 5M8Z 2 BVQ CO 5 "square pyramid" "square pyramidal" SPY FindGeo 4UQU 2 BVQ CO 5 square-pyramid "square pyramidal" SQP MetalCoord 4UQU # 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 BVQ CO "@SPL{Co,N,N,N,N}" MetalCoord 5M8Z 2 2 BVQ CO "@SQP{Co,N,N,N,N,O}" MetalCoord 4UQU # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BVQ "Create component" 2014-06-25 EBI BVQ "Create component" 2014-07-04 EBI BVQ "Initial release" 2014-10-15 RCSB BVQ "Other modification" 2026-07-17 RCSB BVQ "Other modification" 2026-07-31 RCSB #