data_B1M # _chem_comp.id B1M _chem_comp.name CO-5-METHOXYBENZIMIDAZOLYLCOBAMIDE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C61 H86 Co N13 O15 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "FACTOR IIIM" _chem_comp.pdbx_formal_charge 4 _chem_comp.pdbx_initial_date 2005-01-07 _chem_comp.pdbx_modified_date 2025-03-12 _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 1331.321 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B1M _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1Y80 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _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_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_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 B1M CO CO CO 0 0 N N N N N N 23.238 2.207 46.931 3.734 0.055 0.095 CO B1M 1 B1M N21 N21 N 1 1 N N R N N N 21.545 1.507 47.126 3.016 -1.485 0.550 N21 B1M 2 B1M N22 N22 N 1 1 N N R N N N 23.023 3.295 48.463 5.439 -0.513 -0.077 N22 B1M 3 B1M N23 N23 N 1 1 N N S N N N 24.984 2.806 46.581 3.927 1.715 0.627 N23 B1M 4 B1M N24 N24 N 1 1 N N S N N N 23.359 0.861 45.629 2.581 0.352 -1.265 N24 B1M 5 B1M C1 C1 C 0 1 N N R N N N 21.065 0.617 46.085 1.686 -1.451 -0.025 C1 B1M 6 B1M C20 C20 C 0 1 N N N N N N 20.497 1.462 44.965 0.723 -0.869 1.011 C20 B1M 7 B1M C2 C2 C 0 1 N N S N N N 20.032 -0.291 46.831 1.364 -2.939 -0.215 C2 B1M 8 B1M C25 C25 C 0 1 N N N N N N 18.927 -0.882 45.928 -0.103 -3.234 0.105 C25 B1M 9 B1M C26 C26 C 0 1 N N N N N N 20.697 -1.428 47.674 1.724 -3.408 -1.627 C26 B1M 10 B1M C27 C27 C 0 1 N N N N N N 19.674 -2.404 48.302 1.588 -4.906 -1.708 C27 B1M 11 B1M O28 O28 O 0 1 N N N N N N 19.568 -3.543 47.877 1.358 -5.550 -0.706 O28 B1M 12 B1M N29 N29 N 0 1 N N N N N N 18.901 -2.000 49.301 1.723 -5.532 -2.895 N29 B1M 13 B1M C3 C3 C 0 1 N N S N N N 19.505 0.742 47.862 2.324 -3.579 0.863 C3 B1M 14 B1M C30 C30 C 0 1 N N N N N N 18.251 1.565 47.509 1.706 -3.511 2.261 C30 B1M 15 B1M C31 C31 C 0 1 N N N N N N 16.970 0.835 47.901 2.641 -4.188 3.266 C31 B1M 16 B1M C32 C32 C 0 1 N N N N N N 15.775 1.585 47.385 2.033 -4.122 4.643 C32 B1M 17 B1M O34 O34 O 0 1 N N N N N N 15.018 1.077 46.555 0.957 -3.585 4.805 O34 B1M 18 B1M N33 N33 N 0 1 N N N N N N 15.632 2.789 47.875 2.684 -4.658 5.694 N33 B1M 19 B1M C4 C4 C 0 1 N N N N N N 20.713 1.618 48.073 3.512 -2.678 0.754 C4 B1M 20 B1M C5 C5 C 0 1 N N N N N N 20.917 2.442 49.256 4.898 -2.826 0.504 C5 B1M 21 B1M C35 C35 C 0 1 N N N N N N 19.828 2.412 50.333 5.505 -4.187 0.725 C35 B1M 22 B1M C6 C6 C 0 1 N N N N N N 22.027 3.201 49.396 5.734 -1.817 0.073 C6 B1M 23 B1M C7 C7 C 0 1 N N S N N N 22.401 4.031 50.657 7.227 -1.926 -0.165 C7 B1M 24 B1M C36 C36 C 0 1 N N N N N N 21.257 4.758 51.399 7.914 -2.610 1.018 C36 B1M 25 B1M C37 C37 C 0 1 N N N N N N 23.139 3.057 51.616 7.513 -2.682 -1.464 C37 B1M 26 B1M C38 C38 C 0 1 N N N N N N 23.558 3.717 52.927 6.755 -2.040 -2.597 C38 B1M 27 B1M O39 O39 O 0 1 N N N N N N 22.788 3.766 53.846 6.073 -1.058 -2.391 O39 B1M 28 B1M N40 N40 N 0 1 N N N N N N 24.777 4.230 53.002 6.835 -2.555 -3.840 N40 B1M 29 B1M C8 C8 C 0 1 N N S N N N 23.365 5.003 50.002 7.679 -0.442 -0.279 C8 B1M 30 B1M C41 C41 C 0 1 N N N N N N 22.715 6.300 49.507 8.841 -0.154 0.674 C41 B1M 31 B1M C42 C42 C 0 1 N N N N N N 23.651 7.334 48.891 9.424 1.226 0.364 C42 B1M 32 B1M C43 C43 C 0 1 N N N N N N 22.739 8.406 48.313 10.571 1.509 1.301 C43 B1M 33 B1M O44 O44 O 0 1 N N N N N N 22.453 9.447 48.925 10.889 0.687 2.134 O44 B1M 34 B1M N45 N45 N 0 1 N N N N N N 22.237 8.146 47.128 11.241 2.675 1.213 N45 B1M 35 B1M C9 C9 C 0 1 N N N N N N 23.838 4.194 48.840 6.444 0.314 0.140 C9 B1M 36 B1M C10 C10 C 0 1 N N N N N N 25.154 4.412 48.298 6.305 1.559 0.779 C10 B1M 37 B1M C11 C11 C 0 1 N N N N N N 25.642 3.749 47.274 5.110 2.180 1.074 C11 B1M 38 B1M C12 C12 C 0 1 N N N N N N 27.021 4.052 46.717 4.768 3.471 1.770 C12 B1M 39 B1M C46 C46 C 0 1 N N N N N N 27.292 5.574 46.695 4.374 3.224 3.227 C46 B1M 40 B1M C47 C47 C 0 1 N N N N N N 28.039 3.331 47.566 5.922 4.472 1.675 C47 B1M 41 B1M C13 C13 C 0 1 N N S N N N 26.940 3.352 45.369 3.542 3.943 0.928 C13 B1M 42 B1M C48 C48 C 0 1 N N N N N N 26.809 4.263 44.138 2.373 4.323 1.838 C48 B1M 43 B1M C49 C49 C 0 1 N N N N N N 28.163 4.552 43.491 1.234 4.898 0.993 C49 B1M 44 B1M C50 C50 C 0 1 N N N N N N 27.948 5.476 42.308 0.082 5.273 1.889 C50 B1M 45 B1M O51 O51 O 0 1 N N N N N N 27.024 5.288 41.523 0.164 5.097 3.086 O51 B1M 46 B1M N52 N52 N 0 1 N N N N N N 28.817 6.492 42.192 -1.038 5.802 1.360 N52 B1M 47 B1M C14 C14 C 0 1 N N N N N N 25.724 2.464 45.537 3.208 2.714 0.111 C14 B1M 48 B1M C15 C15 C 0 1 N N N N N N 25.456 1.361 44.608 2.475 2.661 -1.104 C15 B1M 49 B1M C53 C53 C 0 1 N N N N N N 26.459 1.108 43.466 1.970 3.969 -1.658 C53 B1M 50 B1M C16 C16 C 0 1 N N N N N N 24.352 0.573 44.765 2.187 1.536 -1.813 C16 B1M 51 B1M C17 C17 C 0 1 N N R N N N 24.056 -0.769 44.048 1.389 1.105 -2.998 C17 B1M 52 B1M C54 C54 C 0 1 N N N N N N 24.973 -1.804 44.728 2.279 0.943 -4.232 C54 B1M 53 B1M C55 C55 C 0 1 N N N N N N 24.248 -0.809 42.495 0.242 2.079 -3.273 C55 B1M 54 B1M C56 C56 C 0 1 N N N N N N 23.596 0.327 41.670 -0.716 2.090 -2.081 C56 B1M 55 B1M C57 C57 C 0 1 N N N N N N 24.151 0.267 40.258 -1.780 3.134 -2.300 C57 B1M 56 B1M O58 O58 O 0 1 N N N N N N 25.113 0.964 39.964 -1.773 3.804 -3.311 O58 B1M 57 B1M N59 N59 N 0 1 N N N N N N 23.586 -0.614 39.432 -2.740 3.323 -1.373 N59 B1M 58 B1M C18 C18 C 0 1 N N R N N N 22.553 -0.992 44.384 0.849 -0.277 -2.510 C18 B1M 59 B1M C60 C60 C 0 1 N N N N N N 22.122 -2.459 44.659 1.102 -1.358 -3.562 C60 B1M 60 B1M C61 C61 C 0 1 N N N N N N 22.214 -3.319 43.383 0.606 -0.880 -4.903 C61 B1M 61 B1M O63 O63 O 0 1 N N N N N N 23.137 -4.106 43.190 -0.315 -0.093 -4.963 O63 B1M 62 B1M N62 N62 N 0 1 N N N N N N 21.243 -3.177 42.496 1.186 -1.327 -6.034 N62 B1M 63 B1M C19 C19 C 0 1 N N N N N N 22.337 0.089 45.454 1.668 -0.553 -1.243 C19 B1M 64 B1M C1P C1P C 0 1 N N N N N N 24.093 -0.893 38.078 -3.774 4.339 -1.586 C1P B1M 65 B1M C2P C2P C 0 1 N N R N N N 23.571 0.086 37.059 -4.733 4.349 -0.394 C2P B1M 66 B1M C3P C3P C 0 1 N N N N N N 24.177 -0.212 35.682 -5.813 5.409 -0.617 C3P B1M 67 B1M O3 O3 O 0 1 N N N N N N 22.139 -0.051 37.006 -5.345 3.064 -0.264 O3 B1M 68 B1M O4 O4 O 0 1 N N N N N N 21.746 2.259 38.008 -5.628 2.924 2.240 O4 B1M 69 B1M O5 O5 O 0 1 N N N N N N 19.796 0.650 37.585 -3.660 1.709 1.231 O5 B1M 70 B1M P P P 0 1 N N N N N N 21.129 1.184 37.169 -5.198 2.151 1.054 P B1M 71 B1M O2 O2 O 0 1 N N N N N N 20.984 1.806 35.690 -6.120 0.840 0.904 O2 B1M 72 B1M C3R C3R C 0 1 N N S N N N 20.397 1.159 34.563 -6.287 -0.117 1.952 C3R B1M 73 B1M C2R C2R C 0 1 N N R N N N 18.877 1.322 34.529 -7.775 -0.224 2.355 C2R B1M 74 B1M O7R O7R O 0 1 N N N N N N 18.270 1.725 35.745 -8.572 0.664 1.568 O7R B1M 75 B1M C1R C1R C 0 1 N N S N N N 18.633 2.354 33.443 -8.142 -1.694 2.050 C1R B1M 76 B1M O6R O6R O 0 1 N N N N N N 19.709 2.133 32.533 -6.886 -2.405 2.098 O6R B1M 77 B1M C4R C4R C 0 1 N N R N N N 20.885 1.861 33.284 -5.931 -1.535 1.452 C4R B1M 78 B1M C5R C5R C 0 1 N N N N N N 21.905 1.082 32.433 -4.506 -1.904 1.869 C5R B1M 79 B1M O8R O8R O 0 1 N N N N N N 21.272 0.133 31.564 -4.155 -3.167 1.300 O8R B1M 80 B1M N1B N1B N 0 1 Y N N N N N 18.708 3.802 33.860 -8.740 -1.805 0.718 N1B B1M 81 B1M C8B C8B C 0 1 Y N N N N N 18.205 4.790 33.101 -10.053 -1.530 0.384 C8B B1M 82 B1M C2B C2B C 0 1 Y N N N N N 19.308 4.368 34.940 -8.106 -2.191 -0.421 C2B B1M 83 B1M N3B N3B N 0 1 Y N N N N N 19.166 5.725 34.919 -8.936 -2.177 -1.423 N3B B1M 84 B1M C9B C9B C 0 1 Y N N N N N 18.489 6.055 33.790 -10.161 -1.777 -0.995 C9B B1M 85 B1M C4B C4B C 0 1 Y N N N N N 18.047 7.251 33.215 -11.389 -1.585 -1.635 C4B B1M 86 B1M C5B C5B C 0 1 Y N N N N N 17.353 7.229 31.977 -12.481 -1.156 -0.907 C5B B1M 87 B1M C6B C6B C 0 1 Y N N N N N 17.083 6.014 31.339 -12.366 -0.913 0.459 C6B B1M 88 B1M C7B C7B C 0 1 Y N N N N N 17.504 4.805 31.898 -11.161 -1.098 1.101 C7B B1M 89 B1M O5M O5M O 0 1 N N N N N N 16.908 8.381 31.373 -13.676 -0.970 -1.529 O5M B1M 90 B1M C5O C5O C 0 1 N N N N N N 17.224 9.647 31.932 -14.766 -0.525 -0.719 C5O B1M 91 B1M H201 H201 H 0 0 N N N N N N 20.126 0.807 44.163 1.119 0.075 1.386 H201 B1M 92 B1M H202 H202 H 0 0 N N N N N N 19.668 2.074 45.351 -0.249 -0.697 0.549 H202 B1M 93 B1M H203 H203 H 0 0 N N N N N N 21.284 2.120 44.567 0.612 -1.571 1.838 H203 B1M 94 B1M H251 H251 H 0 0 N N N N N N 18.251 -1.503 46.534 -0.741 -2.749 -0.635 H251 B1M 95 B1M H252 H252 H 0 0 N N N N N N 18.357 -0.064 45.464 -0.271 -4.310 0.080 H252 B1M 96 B1M H253 H253 H 0 0 N N N N N N 19.387 -1.500 45.143 -0.342 -2.851 1.097 H253 B1M 97 B1M H261 H261 H 0 0 N N N N N N 21.369 -2.001 47.018 1.051 -2.942 -2.347 H261 B1M 98 B1M H262 H262 H 0 0 N N N N N N 21.281 -0.966 48.484 2.751 -3.123 -1.853 H262 B1M 99 B1M H291 H291 H 0 0 N N N N N N 18.235 -2.628 49.703 1.907 -5.017 -3.696 H291 B1M 100 B1M H292 H292 H 0 0 N N N N N N 18.985 -1.067 49.652 1.635 -6.496 -2.947 H292 B1M 101 B1M H3 H3 H 0 1 N N N N N N 19.302 0.204 48.800 2.582 -4.605 0.600 H3 B1M 102 B1M H301 H301 H 0 0 N N N N N N 18.292 2.525 48.044 1.562 -2.469 2.545 H301 B1M 103 B1M H302 H302 H 0 0 N N N N N N 18.239 1.749 46.425 0.744 -4.023 2.259 H302 B1M 104 B1M H311 H311 H 0 0 N N N N N N 16.980 -0.177 47.469 2.785 -5.231 2.982 H311 B1M 105 B1M H312 H312 H 0 0 N N N N N N 16.911 0.765 48.997 3.604 -3.677 3.268 H312 B1M 106 B1M H331 H331 H 0 0 N N N N N N 14.868 3.362 47.578 3.544 -5.087 5.564 H331 B1M 107 B1M H332 H332 H 0 0 N N N N N N 16.286 3.136 48.547 2.292 -4.615 6.580 H332 B1M 108 B1M H351 H351 H 0 0 N N N N N N 20.113 3.076 51.162 4.757 -4.955 0.525 H351 B1M 109 B1M H352 H352 H 0 0 N N N N N N 18.876 2.753 49.901 6.352 -4.321 0.051 H352 B1M 110 B1M H353 H353 H 0 0 N N N N N N 19.713 1.385 50.709 5.845 -4.270 1.757 H353 B1M 111 B1M H361 H361 H 0 0 N N N N N N 21.667 5.300 52.264 7.592 -3.650 1.074 H361 B1M 112 B1M H362 H362 H 0 0 N N N N N N 20.772 5.470 50.716 8.995 -2.571 0.883 H362 B1M 113 B1M H363 H363 H 0 0 N N N N N N 20.518 4.021 51.745 7.645 -2.096 1.941 H363 B1M 114 B1M H371 H371 H 0 0 N N N N N N 22.469 2.215 51.845 8.582 -2.648 -1.677 H371 B1M 115 B1M H372 H372 H 0 0 N N N N N N 24.040 2.681 51.109 7.197 -3.720 -1.357 H372 B1M 116 B1M H401 H401 H 0 0 N N N N N N 25.081 4.676 53.844 7.381 -3.340 -4.005 H401 B1M 117 B1M H402 H402 H 0 0 N N N N N N 25.393 4.172 52.217 6.347 -2.142 -4.569 H402 B1M 118 B1M H8 H8 H 0 1 N N N N N N 24.199 5.232 50.682 7.954 -0.199 -1.306 H8 B1M 119 B1M H411 H411 H 0 0 N N N N N N 21.967 6.031 48.747 8.481 -0.174 1.702 H411 B1M 120 B1M H412 H412 H 0 0 N N N N N N 22.213 6.772 50.365 9.613 -0.912 0.544 H412 B1M 121 B1M H421 H421 H 0 0 N N N N N N 24.311 7.763 49.660 9.783 1.247 -0.665 H421 B1M 122 B1M H422 H422 H 0 0 N N N N N N 24.261 6.878 48.097 8.653 1.985 0.495 H422 B1M 123 B1M H451 H451 H 0 0 N N N N N N 21.608 8.794 46.698 10.986 3.332 0.546 H451 B1M 124 B1M H452 H452 H 0 0 N N N N N N 22.483 7.300 46.655 11.979 2.857 1.816 H452 B1M 125 B1M H10 H10 H 0 1 N N N N N N 25.776 5.164 48.760 7.211 2.072 1.063 H10 B1M 126 B1M H461 H461 H 0 0 N N N N N N 28.296 5.762 46.287 5.214 2.778 3.760 H461 B1M 127 B1M H462 H462 H 0 0 N N N N N N 26.541 6.071 46.063 4.107 4.171 3.697 H462 B1M 128 B1M H463 H463 H 0 0 N N N N N N 27.231 5.972 47.719 3.520 2.548 3.264 H463 B1M 129 B1M H471 H471 H 0 0 N N N N N N 29.049 3.536 47.181 6.149 4.667 0.627 H471 B1M 130 B1M H472 H472 H 0 0 N N N N N N 27.965 3.683 48.606 5.635 5.403 2.164 H472 B1M 131 B1M H473 H473 H 0 0 N N N N N N 27.845 2.249 47.530 6.802 4.059 2.167 H473 B1M 132 B1M H13 H13 H 0 1 N N N N N N 27.830 2.718 45.244 3.815 4.778 0.282 H13 B1M 133 B1M H481 H481 H 0 0 N N N N N N 26.161 3.770 43.399 2.021 3.438 2.367 H481 B1M 134 B1M H482 H482 H 0 0 N N N N N N 26.353 5.215 44.448 2.702 5.071 2.560 H482 B1M 135 B1M H491 H491 H 0 0 N N N N N N 28.827 5.035 44.222 1.586 5.784 0.463 H491 B1M 136 B1M H492 H492 H 0 0 N N N N N N 28.618 3.611 43.148 0.905 4.150 0.271 H492 B1M 137 B1M H521 H521 H 0 0 N N N N N N 28.729 7.142 41.437 -1.104 5.942 0.403 H521 B1M 138 B1M H522 H522 H 0 0 N N N N N N 29.553 6.599 42.860 -1.780 6.043 1.937 H522 B1M 139 B1M H531 H531 H 0 0 N N N N N N 26.120 0.254 42.862 2.292 4.785 -1.012 H531 B1M 140 B1M H532 H532 H 0 0 N N N N N N 26.525 2.004 42.831 2.373 4.118 -2.660 H532 B1M 141 B1M H533 H533 H 0 0 N N N N N N 27.449 0.886 43.890 0.881 3.948 -1.703 H533 B1M 142 B1M H541 H541 H 0 0 N N N N N N 24.818 -2.791 44.268 3.058 0.210 -4.025 H541 B1M 143 B1M H542 H542 H 0 0 N N N N N N 26.023 -1.502 44.602 1.675 0.604 -5.073 H542 B1M 144 B1M H543 H543 H 0 0 N N N N N N 24.733 -1.858 45.800 2.737 1.901 -4.477 H543 B1M 145 B1M H551 H551 H 0 0 N N N N N N 25.329 -0.784 42.295 0.645 3.081 -3.424 H551 B1M 146 B1M H552 H552 H 0 0 N N N N N N 23.830 -1.761 42.135 -0.295 1.765 -4.168 H552 B1M 147 B1M H561 H561 H 0 0 N N N N N N 22.505 0.191 41.647 -1.184 1.110 -1.982 H561 B1M 148 B1M H562 H562 H 0 0 N N N N N N 23.835 1.300 42.123 -0.162 2.321 -1.171 H562 B1M 149 B1M H59 H59 H 0 1 N N N N N N 22.777 -1.110 39.748 -2.746 2.787 -0.565 H59 B1M 150 B1M H18 H18 H 0 1 N N N N N N 21.989 -0.668 43.497 -0.214 -0.213 -2.275 H18 B1M 151 B1M H601 H601 H 0 0 N N N N N N 22.781 -2.888 45.428 2.171 -1.562 -3.623 H601 B1M 152 B1M H602 H602 H 0 0 N N N N N N 21.083 -2.465 45.021 0.573 -2.269 -3.283 H602 B1M 153 B1M H621 H621 H 0 0 N N N N N N 21.253 -3.715 41.653 1.873 -2.010 -5.990 H621 B1M 154 B1M H622 H622 H 0 0 N N N N N N 20.499 -2.532 42.668 0.915 -0.965 -6.893 H622 B1M 155 B1M H1P1 H1P1 H 0 0 N N N N N N 25.191 -0.836 38.093 -3.307 5.318 -1.685 H1P1 B1M 156 B1M H1P2 H1P2 H 0 0 N N N N N N 23.782 -1.907 37.786 -4.329 4.107 -2.496 H1P2 B1M 157 B1M H2P H2P H 0 1 N N N N N N 23.847 1.108 37.359 -4.178 4.580 0.516 H2P B1M 158 B1M H3P1 H3P1 H 0 0 N N N N N N 23.789 0.508 34.947 -6.496 5.416 0.233 H3P1 B1M 159 B1M H3P2 H3P2 H 0 0 N N N N N N 25.272 -0.126 35.737 -5.345 6.389 -0.715 H3P2 B1M 160 B1M H3P3 H3P3 H 0 0 N N N N N N 23.904 -1.232 35.375 -6.367 5.178 -1.526 H3P3 B1M 161 B1M HOP5 HOP5 H 0 0 N N N N N N 19.508 1.095 38.373 -3.310 1.197 0.488 HOP5 B1M 162 B1M H3R H3R H 0 1 N N N N N N 20.662 0.092 34.528 -5.677 0.151 2.814 H3R B1M 163 B1M H2R H2R H 0 1 N N N N N N 18.440 0.368 34.199 -7.900 -0.009 3.416 H2R B1M 164 B1M HOR7 HOR7 H 0 0 N N N N N N 17.331 1.798 35.622 -9.515 0.638 1.779 HOR7 B1M 165 B1M H1R H1R H 0 1 N N N N N N 17.665 2.158 32.960 -8.825 -2.079 2.807 H1R B1M 166 B1M H4R H4R H 0 1 N N N N N N 21.353 2.811 33.581 -6.037 -1.593 0.369 H4R B1M 167 B1M H5R1 H5R1 H 0 0 N N N N N N 22.476 1.797 31.822 -3.814 -1.140 1.514 H5R1 B1M 168 B1M H5R2 H5R2 H 0 0 N N N N N N 22.590 0.545 33.105 -4.451 -1.967 2.956 H5R2 B1M 169 B1M HOR8 HOR8 H 0 0 N N N N N N 21.934 -0.325 31.059 -3.263 -3.465 1.523 HOR8 B1M 170 B1M H2B H2B H 0 1 N N N N N N 19.827 3.818 35.711 -7.064 -2.469 -0.485 H2B B1M 171 B1M H4B H4B H 0 1 N N N N N N 18.234 8.191 33.713 -11.483 -1.772 -2.695 H4B B1M 172 B1M H6B H6B H 0 1 N N N N N N 16.543 6.010 30.404 -13.226 -0.577 1.018 H6B B1M 173 B1M H7B H7B H 0 1 N N N N N N 17.284 3.876 31.394 -11.078 -0.909 2.161 H7B B1M 174 B1M HO51 HO51 H 0 0 N N N N N N 16.784 10.442 31.313 -15.657 -0.416 -1.336 HO51 B1M 175 B1M HO52 HO52 H 0 0 N N N N N N 16.817 9.709 32.952 -14.955 -1.255 0.068 HO52 B1M 176 B1M HO53 HO53 H 0 0 N N N N N N 18.317 9.771 31.965 -14.516 0.436 -0.269 HO53 B1M 177 # 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 B1M CO N21 SING N N 1 B1M CO N22 SING N N 2 B1M CO N23 SING N N 3 B1M CO N24 SING N N 4 B1M N21 C1 SING N N 5 B1M N21 C4 DOUB N N 6 B1M N22 C6 SING N N 7 B1M N22 C9 DOUB N N 8 B1M N23 C11 SING N N 9 B1M N23 C14 DOUB N N 10 B1M N24 C16 SING N N 11 B1M N24 C19 DOUB N N 12 B1M C1 C20 SING N N 13 B1M C1 C2 SING N N 14 B1M C1 C19 SING N N 15 B1M C20 H201 SING N N 16 B1M C20 H202 SING N N 17 B1M C20 H203 SING N N 18 B1M C2 C25 SING N N 19 B1M C2 C26 SING N N 20 B1M C2 C3 SING N N 21 B1M C25 H251 SING N N 22 B1M C25 H252 SING N N 23 B1M C25 H253 SING N N 24 B1M C26 C27 SING N N 25 B1M C26 H261 SING N N 26 B1M C26 H262 SING N N 27 B1M C27 O28 DOUB N N 28 B1M C27 N29 SING N N 29 B1M N29 H291 SING N N 30 B1M N29 H292 SING N N 31 B1M C3 C30 SING N N 32 B1M C3 C4 SING N N 33 B1M C3 H3 SING N N 34 B1M C30 C31 SING N N 35 B1M C30 H301 SING N N 36 B1M C30 H302 SING N N 37 B1M C31 C32 SING N N 38 B1M C31 H311 SING N N 39 B1M C31 H312 SING N N 40 B1M C32 O34 DOUB N N 41 B1M C32 N33 SING N N 42 B1M N33 H331 SING N N 43 B1M N33 H332 SING N N 44 B1M C4 C5 SING N N 45 B1M C5 C35 SING N N 46 B1M C5 C6 DOUB N N 47 B1M C35 H351 SING N N 48 B1M C35 H352 SING N N 49 B1M C35 H353 SING N N 50 B1M C6 C7 SING N N 51 B1M C7 C36 SING N N 52 B1M C7 C37 SING N N 53 B1M C7 C8 SING N N 54 B1M C36 H361 SING N N 55 B1M C36 H362 SING N N 56 B1M C36 H363 SING N N 57 B1M C37 C38 SING N N 58 B1M C37 H371 SING N N 59 B1M C37 H372 SING N N 60 B1M C38 O39 DOUB N N 61 B1M C38 N40 SING N N 62 B1M N40 H401 SING N N 63 B1M N40 H402 SING N N 64 B1M C8 C41 SING N N 65 B1M C8 C9 SING N N 66 B1M C8 H8 SING N N 67 B1M C41 C42 SING N N 68 B1M C41 H411 SING N N 69 B1M C41 H412 SING N N 70 B1M C42 C43 SING N N 71 B1M C42 H421 SING N N 72 B1M C42 H422 SING N N 73 B1M C43 O44 DOUB N N 74 B1M C43 N45 SING N N 75 B1M N45 H451 SING N N 76 B1M N45 H452 SING N N 77 B1M C9 C10 SING N N 78 B1M C10 C11 DOUB N N 79 B1M C10 H10 SING N N 80 B1M C11 C12 SING N N 81 B1M C12 C46 SING N N 82 B1M C12 C47 SING N N 83 B1M C12 C13 SING N N 84 B1M C46 H461 SING N N 85 B1M C46 H462 SING N N 86 B1M C46 H463 SING N N 87 B1M C47 H471 SING N N 88 B1M C47 H472 SING N N 89 B1M C47 H473 SING N N 90 B1M C13 C48 SING N N 91 B1M C13 C14 SING N N 92 B1M C13 H13 SING N N 93 B1M C48 C49 SING N N 94 B1M C48 H481 SING N N 95 B1M C48 H482 SING N N 96 B1M C49 C50 SING N N 97 B1M C49 H491 SING N N 98 B1M C49 H492 SING N N 99 B1M C50 O51 DOUB N N 100 B1M C50 N52 SING N N 101 B1M N52 H521 SING N N 102 B1M N52 H522 SING N N 103 B1M C14 C15 SING N N 104 B1M C15 C53 SING N N 105 B1M C15 C16 DOUB N N 106 B1M C53 H531 SING N N 107 B1M C53 H532 SING N N 108 B1M C53 H533 SING N N 109 B1M C16 C17 SING N N 110 B1M C17 C54 SING N N 111 B1M C17 C55 SING N N 112 B1M C17 C18 SING N N 113 B1M C54 H541 SING N N 114 B1M C54 H542 SING N N 115 B1M C54 H543 SING N N 116 B1M C55 C56 SING N N 117 B1M C55 H551 SING N N 118 B1M C55 H552 SING N N 119 B1M C56 C57 SING N N 120 B1M C56 H561 SING N N 121 B1M C56 H562 SING N N 122 B1M C57 O58 DOUB N N 123 B1M C57 N59 SING N N 124 B1M N59 C1P SING N N 125 B1M N59 H59 SING N N 126 B1M C18 C60 SING N N 127 B1M C18 C19 SING N N 128 B1M C18 H18 SING N N 129 B1M C60 C61 SING N N 130 B1M C60 H601 SING N N 131 B1M C60 H602 SING N N 132 B1M C61 O63 DOUB N N 133 B1M C61 N62 SING N N 134 B1M N62 H621 SING N N 135 B1M N62 H622 SING N N 136 B1M C1P C2P SING N N 137 B1M C1P H1P1 SING N N 138 B1M C1P H1P2 SING N N 139 B1M C2P C3P SING N N 140 B1M C2P O3 SING N N 141 B1M C2P H2P SING N N 142 B1M C3P H3P1 SING N N 143 B1M C3P H3P2 SING N N 144 B1M C3P H3P3 SING N N 145 B1M O3 P SING N N 146 B1M O4 P DOUB N N 147 B1M O5 P SING N N 148 B1M O5 HOP5 SING N N 149 B1M P O2 SING N N 150 B1M O2 C3R SING N N 151 B1M C3R C2R SING N N 152 B1M C3R C4R SING N N 153 B1M C3R H3R SING N N 154 B1M C2R O7R SING N N 155 B1M C2R C1R SING N N 156 B1M C2R H2R SING N N 157 B1M O7R HOR7 SING N N 158 B1M C1R O6R SING N N 159 B1M C1R N1B SING N N 160 B1M C1R H1R SING N N 161 B1M O6R C4R SING N N 162 B1M C4R C5R SING N N 163 B1M C4R H4R SING N N 164 B1M C5R O8R SING N N 165 B1M C5R H5R1 SING N N 166 B1M C5R H5R2 SING N N 167 B1M O8R HOR8 SING N N 168 B1M N1B C8B SING Y N 169 B1M N1B C2B SING Y N 170 B1M C8B C9B DOUB Y N 171 B1M C8B C7B SING Y N 172 B1M C2B N3B DOUB Y N 173 B1M C2B H2B SING N N 174 B1M N3B C9B SING Y N 175 B1M C9B C4B SING Y N 176 B1M C4B C5B DOUB Y N 177 B1M C4B H4B SING N N 178 B1M C5B C6B SING Y N 179 B1M C5B O5M SING N N 180 B1M C6B C7B DOUB Y N 181 B1M C6B H6B SING N N 182 B1M C7B H7B SING N N 183 B1M O5M C5O SING N N 184 B1M C5O HO51 SING N N 185 B1M C5O HO52 SING N N 186 B1M C5O HO53 SING N N 187 # 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 B1M SMILES ACDLabs 14.52 "NC(=O)CCC1C2=[N+]3C(=CC4=[N+]5C(=C(C)C6=[N+]7[Co]35[N+]=3C(=C2C)C(C)(CCC(=O)NCC(C)OP(=O)(O)OC2C(CO)OC(n5cnc8cc(OC)ccc85)C2O)C(CC(N)=O)C=3C7(C)C(C)(CC(N)=O)C6CCC(N)=O)C(C)(CC(N)=O)C4CCC(N)=O)C1(C)C" B1M InChI InChI 1.06 "InChI=1S/C61H86N13O15P.Co/c1-29(88-90(84,85)89-52-40(27-75)87-56(51(52)83)74-28-69-38-21-32(86-10)11-15-39(38)74)26-68-48(82)19-20-58(6)36(22-45(65)79)55-61(9)60(8,25-47(67)81)35(14-18-44(64)78)50(73-61)31(3)54-59(7,24-46(66)80)33(12-16-42(62)76)37(70-54)23-41-57(4,5)34(13-17-43(63)77)49(71-41)30(2)53(58)72-55;/h11,15,21,23,28-29,33-36,40,51-52,56,75,83H,12-14,16-20,22,24-27H2,1-10H3,(H2,62,76)(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H,68,82)(H,84,85);/q;+4/b41-23-,53-30-,54-31-;/t29-,33-,34-,35-,36+,40-,51-,52-,56+,58-,59+,60+,61+;/m1./s1" B1M InChIKey InChI 1.06 VWSQGEASMOQZCI-VSTXFNHGSA-N B1M SMILES_CANONICAL CACTVS 3.385 "COc1ccc2n(cnc2c1)[C@H]3O[C@H](CO)[C@@H](O[P](O)(=O)O[C@H](C)CNC(=O)CC[C@]4(C)[C@@H](CC(N)=O)C5=[N@+]6C4=C(C)C7=[N@+]8C(=CC9=[N@@+]%10C(=C(C)C%11=[N@+]([C@]5(C)[C@@](C)(CC(N)=O)[C@@H]%11CCC(N)=O)[Co]68%10)[C@@](C)(CC(N)=O)[C@@H]9CCC(N)=O)C(C)(C)[C@@H]7CCC(N)=O)[C@H]3O" B1M SMILES CACTVS 3.385 "COc1ccc2n(cnc2c1)[CH]3O[CH](CO)[CH](O[P](O)(=O)O[CH](C)CNC(=O)CC[C]4(C)[CH](CC(N)=O)C5=[N+]6C4=C(C)C7=[N+]8C(=CC9=[N+]%10C(=C(C)C%11=[N+]([C]5(C)[C](C)(CC(N)=O)[CH]%11CCC(N)=O)[Co]68%10)[C](C)(CC(N)=O)[CH]9CCC(N)=O)C(C)(C)[CH]7CCC(N)=O)[CH]3O" B1M SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC1=C2[C@@]([C@@H](C3=[N+]2[Co]45[N+]6=C([C@H](C(C6=C3)(C)C)CCC(=O)N)C(=C7[N+]4=C([C@@H]([C@@]7(C)CCC(=O)NC[C@@H](C)OP(=O)(O)O[C@@H]8[C@H](O[C@@H]([C@@H]8O)n9cnc2c9ccc(c2)OC)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)CC(=O)N" B1M SMILES "OpenEye OEToolkits" 3.1.0.0 "CC1=C2C(C(C3=[N+]2[Co]45[N+]6=C1C(C(C6=CC7=[N+]4C(=C(C8=[N+]5C3(C(C8CCC(=O)N)(C)CC(=O)N)C)C)C(C7CCC(=O)N)(C)CC(=O)N)(C)C)CCC(=O)N)CC(=O)N)(C)CCC(=O)NCC(C)OP(=O)(O)OC9C(OC(C9O)n1cnc2c1ccc(c2)OC)CO" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier B1M "SYSTEMATIC NAME" ACDLabs 14.52 "[(2R,3S,4R,5S)-4-hydroxy-2-(hydroxymethyl)-5-(5-methoxy-1H-1,3-benzimidazol-1-yl)oxolan-3-yl (2R)-1-{3-[(1R,3R,4R,8S,13S,14S,18S,19S)-3,14,19-tris(2-amino-2-oxoethyl)-8,13,18-tris(3-amino-3-oxopropyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1~2,5~.1~7,10~.1~12,15~]tricosa-2(23),5,7(22),10,12(21),15,17(20)-heptaen-4-yl-kappa~4~N~20~,N~21~,N~22~,N~23~]propanamido}propan-2-yl hydrogen (S)-phosphato]cobalt(4+) (non-preferred name)" B1M "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(2~{R},3~{S},4~{R},5~{S})-2-(hydroxymethyl)-5-(5-methoxybenzimidazol-1-yl)-4-oxidanyl-oxolan-3-yl] [(2~{R})-1-[3-[(4~{R},5~{R},9~{S},14~{S},15~{S},19~{S},20~{S},21~{R})-4,15,20-tris(2-azanyl-2-oxidanylidene-ethyl)-9,14,19-tris(3-azanyl-3-oxidanylidene-propyl)-5,7,10,10,15,17,20,21-octamethyl-2,22,23,24-tetrazonia-1$l^{4}-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2,6,8(24),11,13(23),16,18(22)-heptaen-5-yl]propanoylamino]propan-2-yl] hydrogen phosphate" # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id B1M _pdbx_chem_comp_synonyms.name "FACTOR IIIM" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B1M "Modify synonyms" 2021-03-01 PDBE B1M "Modify descriptor" 2023-09-23 RCSB B1M "Modify charge" 2025-03-12 RCSB #