data_CNC # _chem_comp.id CNC _chem_comp.name CYANOCOBALAMIN _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C63 H89 Co N14 O14 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2026-09-16 _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 1356.373 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _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 1CCW _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 CNC CO CO CO ? 0 N N N N N N 5.891 36.575 85.161 6.788 36.272 85.685 CO CNC 1 CNC N21 N21 N 0 1 N N N N N N 7.617 35.823 85.325 7.882 34.821 85.162 N21 CNC 2 CNC N22 N22 N 0 1 N N N N N N 6.511 37.652 83.711 8.025 37.427 84.810 N22 CNC 3 CNC N23 N23 N 0 1 N N N N N N 4.087 37.144 85.123 5.712 37.609 86.485 N23 CNC 4 CNC N24 N24 N -1 1 N N R N N N 5.427 35.267 86.445 5.586 34.946 86.332 N24 CNC 5 CNC C1 C1 C 0 1 N N R N N N 7.808 34.815 86.409 7.645 33.596 85.969 C1 CNC 6 CNC C20 C20 C 0 1 N N N N N N 8.173 35.548 87.713 8.192 34.048 87.335 C20 CNC 7 CNC C2 C2 C 0 1 N N S N N N 8.977 33.933 85.832 8.484 32.503 85.079 C2 CNC 8 CNC C25 C25 C 0 1 N N N N N N 9.819 33.262 86.934 9.049 31.354 85.947 C25 CNC 9 CNC C26 C26 C 0 1 N N N N N N 8.459 32.848 84.861 7.686 31.842 83.883 C26 CNC 10 CNC C27 C27 C 0 1 N N N N N N 9.563 32.120 84.106 8.370 30.799 83.002 C27 CNC 11 CNC O28 O28 O 0 1 N N N N N N 9.941 32.553 83.001 9.012 31.159 82.008 O28 CNC 12 CNC N29 N29 N 0 1 N N N N N N 10.078 31.042 84.658 8.216 29.505 83.283 N29 CNC 13 CNC C3 C3 C 0 1 N N S N N N 9.757 34.952 84.960 9.586 33.427 84.422 C3 CNC 14 CNC C30 C30 C 0 1 N N N N N N 11.043 35.561 85.576 10.993 33.659 85.062 C30 CNC 15 CNC C31 C31 C 0 1 N N N N N N 12.224 34.875 84.928 12.146 32.803 84.515 C31 CNC 16 CNC C32 C32 C 0 1 N N N N N N 13.554 34.961 85.618 13.409 32.883 85.350 C32 CNC 17 CNC O34 O34 O 0 1 N N N N N N 14.441 34.321 85.052 13.580 32.085 86.278 O34 CNC 18 CNC N33 N33 N 0 1 N N N N N N 13.736 35.636 86.718 14.304 33.819 85.056 N33 CNC 19 CNC C4 C4 C 0 1 N N N N N N 8.665 35.921 84.586 8.831 34.750 84.258 C4 CNC 20 CNC C5 C5 C 0 1 N N N N N N 8.745 36.748 83.390 9.116 35.798 83.369 C5 CNC 21 CNC C35 C35 C 0 1 N N N N N N 10.030 36.486 82.609 9.773 35.439 82.037 C35 CNC 22 CNC C6 C6 C 0 1 N N N N N N 7.721 37.541 83.007 8.887 37.156 83.746 C6 CNC 23 CNC C7 C7 C 0 1 N N S N N N 7.567 38.350 81.697 9.430 38.500 83.183 C7 CNC 24 CNC C36 C36 C 0 1 N N N N N N 8.768 39.019 81.014 10.896 38.448 82.684 C36 CNC 25 CNC C37 C37 C 0 1 N N N N N N 6.825 37.428 80.669 8.507 39.116 82.062 C37 CNC 26 CNC C38 C38 C 0 1 N N N N N N 7.494 36.124 80.403 8.250 38.337 80.784 C38 CNC 27 CNC O39 O39 O 0 1 N N N N N N 7.046 35.064 80.877 7.302 37.545 80.748 O39 CNC 28 CNC N40 N40 N 0 1 N N N N N N 8.555 36.099 79.660 9.046 38.517 79.731 N40 CNC 29 CNC C8 C8 C 0 1 N N S N N N 6.514 39.408 82.126 9.256 39.432 84.437 C8 CNC 30 CNC C41 C41 C 0 1 N N N N N N 7.198 40.631 82.764 10.382 39.579 85.504 C41 CNC 31 CNC C42 C42 C 0 1 N N N N N N 6.225 41.667 83.310 10.431 40.942 86.213 C42 CNC 32 CNC C43 C43 C 0 1 N N N N N N 6.994 42.734 84.079 11.560 41.069 87.218 C43 CNC 33 CNC O44 O44 O 0 1 N N N N N N 7.556 42.433 85.105 11.425 40.585 88.348 O44 CNC 34 CNC N45 N45 N 0 1 N N N N N N 7.000 43.926 83.560 12.670 41.703 86.857 N45 CNC 35 CNC C9 C9 C 0 1 N N N N N N 5.742 38.613 83.153 8.065 38.751 85.091 C9 CNC 36 CNC C10 C10 C 0 1 N N N N N N 4.395 38.801 83.386 7.167 39.427 85.888 C10 CNC 37 CNC C11 C11 C 0 1 N N N N N N 3.614 38.059 84.259 6.063 38.926 86.562 C11 CNC 38 CNC C12 C12 C 0 1 N N N N N N 2.134 38.261 84.443 5.077 39.756 87.388 C12 CNC 39 CNC C46 C46 C 0 1 N N N N N N 1.436 37.257 83.478 4.077 40.463 86.447 C46 CNC 40 CNC C47 C47 C 0 1 N N N N N N 1.658 39.676 84.106 5.782 40.840 88.243 C47 CNC 41 CNC C13 C13 C 0 1 N N S N N N 1.939 37.793 85.895 4.411 38.598 88.189 C13 CNC 42 CNC C48 C48 C 0 1 N N N N N N 2.127 38.893 86.949 4.910 38.121 89.583 C48 CNC 43 CNC C49 C49 C 0 1 N N N N N N 0.857 39.721 87.283 4.229 38.764 90.801 C49 CNC 44 CNC C50 C50 C 0 1 N N N N N N 1.192 40.750 88.336 4.560 38.103 92.126 C50 CNC 45 CNC O51 O51 O 0 1 N N N N N N 1.505 40.386 89.464 3.717 37.386 92.678 O51 CNC 46 CNC N52 N52 N 0 1 N N N N N N 1.165 42.034 88.002 5.752 38.328 92.666 N52 CNC 47 CNC C14 C14 C 0 1 N N N N N N 3.112 36.845 86.066 4.568 37.427 87.209 C14 CNC 48 CNC C15 C15 C 0 1 N N N N N N 3.163 35.824 86.991 3.792 36.258 87.122 C15 CNC 49 CNC C53 C53 C 0 1 N N N N N N 1.946 35.664 87.855 2.299 36.378 87.430 C53 CNC 50 CNC C16 C16 C 0 1 N N N N N N 4.348 35.029 87.115 4.381 34.973 86.870 C16 CNC 51 CNC C17 C17 C 0 1 N N R N N N 4.476 33.689 87.872 3.926 33.521 87.193 C17 CNC 52 CNC C54 C54 C 0 1 N N N N N N 3.734 32.620 87.043 2.823 33.101 86.175 C54 CNC 53 CNC C55 C55 C 0 1 N N N N N N 4.017 33.612 89.340 3.363 33.318 88.637 C55 CNC 54 CNC C56 C56 C 0 1 N N N N N N 4.405 34.837 90.185 4.088 33.972 89.829 C56 CNC 55 CNC C57 C57 C 0 1 N N N N N N 3.578 34.883 91.468 3.402 33.699 91.151 C57 CNC 56 CNC O58 O58 O 0 1 N N N N N N 2.703 35.745 91.581 2.325 34.266 91.400 O58 CNC 57 CNC N59 N59 N 0 1 N N N N N N 3.839 33.963 92.384 3.993 32.864 92.028 N59 CNC 58 CNC C18 C18 C 0 1 N N R N N N 6.015 33.475 87.834 5.271 32.711 86.986 C18 CNC 59 CNC C60 C60 C 0 1 N N N N N N 6.491 32.023 87.824 5.211 31.206 86.608 C60 CNC 60 CNC C61 C61 C 0 1 N N N N N N 6.277 31.189 89.060 4.644 30.248 87.648 C61 CNC 61 CNC O63 O63 O 0 1 N N N N N N 6.634 31.593 90.186 5.297 29.983 88.664 O63 CNC 62 CNC N62 N62 N 0 1 N N N N N N 5.754 30.020 88.849 3.446 29.707 87.425 N62 CNC 63 CNC C19 C19 C 0 1 N N R N N N 6.408 34.186 86.541 6.097 33.589 86.003 C19 CNC 64 CNC C1P C1P C 0 1 N N N N N N 3.111 33.951 93.661 3.438 32.451 93.313 C1P CNC 65 CNC C2P C2P C 0 1 N N R N N N 3.778 34.892 94.679 3.698 33.435 94.448 C2P CNC 66 CNC C3P C3P C 0 1 N N N N N N 3.066 34.857 96.011 2.978 33.119 95.741 C3P CNC 67 CNC O3 O3 O 0 1 N N N N N N 5.109 34.446 94.882 5.129 33.440 94.709 O3 CNC 68 CNC O4 O4 O 0 1 N N N N N N 6.016 36.195 93.373 5.731 35.195 93.004 O4 CNC 69 CNC O5 O5 O -1 1 N N N N N N 7.309 34.052 93.812 7.461 34.282 94.639 O5 CNC 70 CNC P P P 0 1 N N N N N N 6.402 35.102 94.276 6.050 34.688 94.369 P CNC 71 CNC O2 O2 O 0 1 N N N N N N 7.007 35.791 95.601 5.503 35.746 95.455 O2 CNC 72 CNC C3R C3R C 0 1 N N S N N N 7.338 35.059 96.774 6.020 35.825 96.784 C3R CNC 73 CNC C2R C2R C 0 1 N N R N N N 8.788 34.671 96.846 6.958 37.031 96.979 C2R CNC 74 CNC O7R O7R O 0 1 N N N N N N 9.617 34.854 95.744 7.647 37.348 95.784 O7R CNC 75 CNC C1R C1R C 0 1 N N S N N N 9.313 35.456 98.040 6.015 38.132 97.455 C1R CNC 76 CNC O6R O6R O 0 1 N N N N N N 8.187 35.650 98.851 4.930 37.469 98.109 O6R CNC 77 CNC C4R C4R C 0 1 N N R N N N 7.114 35.973 97.962 4.870 36.065 97.773 C4R CNC 78 CNC C5R C5R C 0 1 N N N N N N 5.794 35.963 98.685 4.877 35.254 99.055 C5R CNC 79 CNC O8R O8R O 0 1 N N N N N N 5.464 34.614 99.096 5.941 35.599 99.928 O8R CNC 80 CNC N1B N1B N 0 1 Y N N N N N 9.949 36.704 97.765 5.492 39.023 96.421 N1B CNC 81 CNC C8B C8B C 0 1 Y N N N N N 10.875 37.346 98.594 6.131 40.149 95.929 C8B CNC 82 CNC C2B C2B C 0 1 Y N N N N N 9.831 37.480 96.674 4.308 38.942 95.761 C2B CNC 83 CNC N3B N3B N 0 1 Y N N N N N 10.551 38.601 96.744 4.129 39.906 94.890 N3B CNC 84 CNC C9B C9B C 0 1 Y N N N N N 11.219 38.537 97.960 5.273 40.696 94.969 C9B CNC 85 CNC C4B C4B C 0 1 Y N N N N N 12.101 39.438 98.588 5.634 41.851 94.278 C4B CNC 86 CNC C5B C5B C 0 1 Y N N N N N 12.600 39.070 99.831 6.845 42.462 94.546 C5B CNC 87 CNC C5M C5M C 0 1 N N N N N N 13.625 39.955 100.508 7.208 43.716 93.772 C5M CNC 88 CNC C6B C6B C 0 1 Y N N N N N 12.193 37.857 100.460 7.724 41.900 95.522 C6B CNC 89 CNC C6M C6M C 0 1 N N N N N N 12.669 37.551 101.860 9.061 42.533 95.843 C6M CNC 90 CNC C7B C7B C 0 1 Y N N N N N 11.303 37.002 99.867 7.356 40.748 96.207 C7B CNC 91 CNC N1A N1A N 0 1 N N N N N N 5.075 34.264 83.299 5.113 36.310 83.038 N1A CNC 92 CNC C1A C1A C -1 1 N N N N N N 5.455 35.159 83.895 5.781 36.295 84.094 C1A CNC 93 CNC H201 H201 H 0 0 N N N N N N 8.316 34.814 88.519 8.047 33.349 88.000 H201 CNC 94 CNC H202 H202 H 0 0 N N N N N N 9.103 36.117 87.566 7.753 34.869 87.630 H202 CNC 95 CNC H203 H203 H 0 0 N N N N N N 7.361 36.238 87.985 9.142 34.222 87.274 H203 CNC 96 CNC H251 H251 H 0 0 N N N N N N 10.617 32.662 86.472 9.691 30.833 85.432 H251 CNC 97 CNC H252 H252 H 0 0 N N N N N N 10.267 34.035 87.575 8.327 30.770 86.237 H252 CNC 98 CNC H253 H253 H 0 0 N N N N N N 9.175 32.610 87.542 9.499 31.710 86.732 H253 CNC 99 CNC H261 H261 H 0 0 N N N N N N 7.889 32.107 85.441 7.361 32.564 83.289 H261 CNC 100 CNC H262 H262 H 0 0 N N N N N N 7.795 33.328 84.127 6.879 31.409 84.254 H262 CNC 101 CNC H291 H291 H 0 0 N N N N N N 10.802 30.537 84.188 8.606 28.892 82.773 H291 CNC 102 CNC H292 H292 H 0 0 N N N N N N 9.745 30.728 85.547 7.727 29.246 83.979 H292 CNC 103 CNC H3 H3 H 0 1 N N N N N N 10.059 34.425 84.043 9.739 33.096 83.512 H3 CNC 104 CNC H301 H301 H 0 0 N N N N N N 11.080 36.642 85.376 10.936 33.508 86.030 H301 CNC 105 CNC H302 H302 H 0 0 N N N N N N 11.058 35.388 86.662 11.240 34.604 84.936 H302 CNC 106 CNC H311 H311 H 0 0 N N N N N N 11.972 33.808 84.835 12.347 33.091 83.613 H311 CNC 107 CNC H312 H312 H 0 0 N N N N N N 12.347 35.312 83.926 11.860 31.878 84.474 H312 CNC 108 CNC H331 H331 H 0 0 N N N N N N 14.637 35.654 87.150 15.048 33.874 85.537 H331 CNC 109 CNC H332 H332 H 0 0 N N N N N N 12.974 36.136 87.130 14.180 34.395 84.389 H332 CNC 110 CNC H351 H351 H 0 0 N N N N N N 10.054 37.127 81.716 9.403 34.607 81.704 H351 CNC 111 CNC H352 H352 H 0 0 N N N N N N 10.898 36.712 83.245 10.729 35.338 82.166 H352 CNC 112 CNC H353 H353 H 0 0 N N N N N N 10.064 35.430 82.303 9.609 36.134 81.385 H353 CNC 113 CNC H361 H361 H 0 0 N N N N N N 8.431 39.537 80.104 10.933 38.075 81.785 H361 CNC 114 CNC H362 H362 H 0 0 N N N N N N 9.223 39.746 81.702 11.426 37.886 83.281 H362 CNC 115 CNC H363 H363 H 0 0 N N N N N N 9.511 38.253 80.746 11.275 39.350 82.664 H363 CNC 116 CNC H371 H371 H 0 0 N N N N N N 5.817 37.222 81.059 8.880 39.976 81.804 H371 CNC 117 CNC H372 H372 H 0 0 N N N N N N 6.745 37.972 79.716 7.637 39.301 82.450 H372 CNC 118 CNC H401 H401 H 0 0 N N N N N N 9.011 35.230 79.469 8.898 38.066 78.981 H401 CNC 119 CNC H402 H402 H 0 0 N N N N N N 8.918 36.949 79.278 9.730 39.085 79.772 H402 CNC 120 CNC H8 H8 H 0 1 N N N N N N 5.879 39.702 81.277 8.973 40.340 84.150 H8 CNC 121 CNC H411 H411 H 0 0 N N N N N N 7.832 40.281 83.592 11.255 39.433 85.086 H411 CNC 122 CNC H412 H412 H 0 0 N N N N N N 7.826 41.114 82.001 10.267 38.879 86.188 H412 CNC 123 CNC H421 H421 H 0 0 N N N N N N 5.683 42.136 82.476 9.591 41.084 86.672 H421 CNC 124 CNC H422 H422 H 0 0 N N N N N N 5.507 41.176 83.984 10.525 41.639 85.546 H422 CNC 125 CNC H451 H451 H 0 0 N N N N N N 7.494 44.667 84.015 13.331 41.785 87.444 H451 CNC 126 CNC H452 H452 H 0 0 N N N N N N 6.511 44.102 82.706 12.775 42.046 86.043 H452 CNC 127 CNC H10 H10 H 0 1 N N N N N N 3.907 39.595 82.841 7.313 40.357 85.950 H10 CNC 128 CNC H461 H461 H 0 0 N N N N N N 0.344 37.359 83.569 3.384 40.912 86.973 H461 CNC 129 CNC H462 H462 H 0 0 N N N N N N 1.739 37.472 82.443 3.657 39.807 85.857 H462 CNC 130 CNC H463 H463 H 0 0 N N N N N N 1.731 36.230 83.741 4.547 41.125 85.900 H463 CNC 131 CNC H471 H471 H 0 0 N N N N N N 0.572 39.745 84.264 6.113 41.559 87.667 H471 CNC 132 CNC H472 H472 H 0 0 N N N N N N 2.170 40.400 84.757 6.537 40.443 88.716 H472 CNC 133 CNC H473 H473 H 0 0 N N N N N N 1.890 39.900 83.054 5.152 41.210 88.893 H473 CNC 134 CNC H13 H13 H 0 1 N N N N N N 0.977 37.275 86.023 3.443 38.799 88.277 H13 CNC 135 CNC H481 H481 H 0 0 N N N N N N 2.475 38.417 87.877 5.879 38.284 89.648 H481 CNC 136 CNC H482 H482 H 0 0 N N N N N N 2.897 39.587 86.581 4.780 37.150 89.649 H482 CNC 137 CNC H491 H491 H 0 0 N N N N N N 0.500 40.228 86.375 3.268 38.733 90.675 H491 CNC 138 CNC H492 H492 H 0 0 N N N N N N 0.071 39.051 87.662 4.489 39.694 90.847 H492 CNC 139 CNC H521 H521 H 0 0 N N N N N N 1.404 42.732 88.678 5.957 37.947 93.441 H521 CNC 140 CNC H522 H522 H 0 0 N N N N N N 0.906 42.304 87.075 6.353 38.852 92.271 H522 CNC 141 CNC H531 H531 H 0 0 N N N N N N 2.097 34.825 88.551 1.998 37.287 87.276 H531 CNC 142 CNC H532 H532 H 0 0 N N N N N N 1.778 36.589 88.427 2.140 36.139 88.357 H532 CNC 143 CNC H533 H533 H 0 0 N N N N N N 1.070 35.461 87.221 1.796 35.785 86.854 H533 CNC 144 CNC H541 H541 H 0 0 N N N N N N 3.803 31.647 87.552 2.040 33.662 86.282 H541 CNC 145 CNC H542 H542 H 0 0 N N N N N N 2.677 32.905 86.939 2.561 32.174 86.326 H542 CNC 146 CNC H543 H543 H 0 0 N N N N N N 4.193 32.545 86.046 3.159 33.197 85.263 H543 CNC 147 CNC H551 H551 H 0 0 N N N N N N 2.921 33.515 89.355 3.316 32.359 88.818 H551 CNC 148 CNC H552 H552 H 0 0 N N N N N N 4.470 32.720 89.797 2.441 33.645 88.654 H552 CNC 149 CNC H561 H561 H 0 0 N N N N N N 5.472 34.775 90.444 4.123 34.928 89.693 H561 CNC 150 CNC H562 H562 H 0 0 N N N N N N 4.221 35.752 89.603 5.000 33.652 89.868 H562 CNC 151 CNC H59 H59 H 0 1 N N N N N N 4.538 33.270 92.205 4.778 32.540 91.810 H59 CNC 152 CNC H18 H18 H 0 1 N N N N N N 6.469 33.999 88.688 5.773 32.751 87.842 H18 CNC 153 CNC H601 H601 H 0 0 N N N N N N 5.972 31.517 86.997 6.113 30.910 86.415 H601 CNC 154 CNC H602 H602 H 0 0 N N N N N N 7.573 32.037 87.625 4.709 31.105 85.779 H602 CNC 155 CNC H621 H621 H 0 0 N N N N N N 5.618 29.388 89.612 3.093 29.154 88.022 H621 CNC 156 CNC H622 H622 H 0 0 N N N N N N 5.487 29.751 87.924 2.996 29.885 86.680 H622 CNC 157 CNC H1P1 H1P1 H 0 0 N N N N N N 2.076 34.281 93.489 3.827 31.578 93.555 H1P1 CNC 158 CNC H1P2 H1P2 H 0 0 N N N N N N 3.107 32.928 94.064 2.464 32.328 93.209 H1P2 CNC 159 CNC H2P H2P H 0 1 N N N N N N 3.766 35.918 94.283 3.409 34.330 94.125 H2P CNC 160 CNC H3P1 H3P1 H 0 0 N N N N N N 3.567 35.539 96.713 3.196 33.793 96.406 H3P1 CNC 161 CNC H3P2 H3P2 H 0 0 N N N N N N 2.021 35.173 95.876 3.257 32.245 96.065 H3P2 CNC 162 CNC H3P3 H3P3 H 0 0 N N N N N N 3.091 33.833 96.413 2.018 33.116 95.588 H3P3 CNC 163 CNC HOP5 HOP5 H 0 0 N N N N N N 7.556 34.222 92.910 7.157 33.982 94.450 HOP5 CNC 164 CNC H3R H3R H 0 1 N N N N N N 6.707 34.164 96.872 6.512 35.000 97.011 H3R CNC 165 CNC H2R H2R H 0 1 N N N N N N 8.820 33.608 97.129 7.603 36.813 97.700 H2R CNC 166 CNC HOR7 HOR7 H 0 0 N N N N N N 10.495 34.560 95.955 8.262 37.901 95.936 HOR7 CNC 167 CNC H1R H1R H 0 1 N N N N N N 10.027 34.809 98.570 6.488 38.680 98.136 H1R CNC 168 CNC H4R H4R H 0 1 N N N N N N 7.273 37.001 97.604 4.013 35.893 97.308 H4R CNC 169 CNC H5R1 H5R1 H 0 0 N N N N N N 5.860 36.608 99.573 4.936 34.301 98.837 H5R1 CNC 170 CNC H5R2 H5R2 H 0 0 N N N N N N 5.009 36.342 98.014 4.026 35.393 99.519 H5R2 CNC 171 CNC HOR8 HOR8 H 0 0 N N N N N N 4.630 34.616 99.551 5.895 35.118 100.622 HOR8 CNC 172 CNC H2B H2B H 0 1 N N N N N N 9.215 37.222 95.825 3.686 38.257 95.919 H2B CNC 173 CNC H4B H4B H 0 1 N N N N N N 12.377 40.373 98.124 5.050 42.217 93.632 H4B CNC 174 CNC HM51 HM51 H 0 0 N N N N N N 13.112 40.688 101.147 7.393 44.445 94.388 HM51 CNC 175 CNC HM52 HM52 H 0 0 N N N N N N 14.294 39.336 101.124 6.472 43.978 93.192 HM52 CNC 176 CNC HM53 HM53 H 0 0 N N N N N N 14.215 40.483 99.744 7.993 43.548 93.224 HM53 CNC 177 CNC HM61 HM61 H 0 0 N N N N N N 11.974 37.993 102.589 9.496 42.050 96.566 HM61 CNC 178 CNC HM62 HM62 H 0 0 N N N N N N 12.707 36.461 102.004 8.932 43.455 96.123 HM62 CNC 179 CNC HM63 HM63 H 0 0 N N N N N N 13.673 37.975 102.007 9.635 42.507 95.058 HM63 CNC 180 CNC H7B H7B H 0 1 N N N N N N 10.954 36.109 100.364 7.944 40.375 96.860 H7B CNC 181 CNC H1 H1 H 0 1 N N N N N N 6.263 33.489 85.703 5.789 33.367 85.093 H1 CNC 182 # 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 CNC CO N21 SING N N 1 Y N CNC CO N22 SING N N 2 Y N CNC CO N23 SING N N 3 Y N CNC CO N24 SING N N 4 Y N CNC CO C1A SING N N 5 Y N CNC N21 C1 SING N N 6 N N CNC N21 C4 DOUB N N 7 N N CNC N22 C6 SING N N 8 N N CNC N22 C9 DOUB N N 9 N N CNC N23 C11 SING N N 10 N N CNC N23 C14 DOUB N N 11 N N CNC N24 C16 SING N N 12 N N CNC N24 C19 SING N N 13 N N CNC C1 C20 SING N N 14 N N CNC C1 C2 SING N N 15 N N CNC C1 C19 SING N N 16 N N CNC C20 H201 SING N N 17 N N CNC C20 H202 SING N N 18 N N CNC C20 H203 SING N N 19 N N CNC C2 C25 SING N N 20 N N CNC C2 C26 SING N N 21 N N CNC C2 C3 SING N N 22 N N CNC C25 H251 SING N N 23 N N CNC C25 H252 SING N N 24 N N CNC C25 H253 SING N N 25 N N CNC C26 C27 SING N N 26 N N CNC C26 H261 SING N N 27 N N CNC C26 H262 SING N N 28 N N CNC C27 O28 DOUB N N 29 N N CNC C27 N29 SING N N 30 N N CNC N29 H291 SING N N 31 N N CNC N29 H292 SING N N 32 N N CNC C3 C30 SING N N 33 N N CNC C3 C4 SING N N 34 N N CNC C3 H3 SING N N 35 N N CNC C30 C31 SING N N 36 N N CNC C30 H301 SING N N 37 N N CNC C30 H302 SING N N 38 N N CNC C31 C32 SING N N 39 N N CNC C31 H311 SING N N 40 N N CNC C31 H312 SING N N 41 N N CNC C32 O34 DOUB N N 42 N N CNC C32 N33 SING N N 43 N N CNC N33 H331 SING N N 44 N N CNC N33 H332 SING N N 45 N N CNC C4 C5 SING N N 46 N N CNC C5 C35 SING N N 47 N N CNC C5 C6 DOUB N N 48 N N CNC C35 H351 SING N N 49 N N CNC C35 H352 SING N N 50 N N CNC C35 H353 SING N N 51 N N CNC C6 C7 SING N N 52 N N CNC C7 C36 SING N N 53 N N CNC C7 C37 SING N N 54 N N CNC C7 C8 SING N N 55 N N CNC C36 H361 SING N N 56 N N CNC C36 H362 SING N N 57 N N CNC C36 H363 SING N N 58 N N CNC C37 C38 SING N N 59 N N CNC C37 H371 SING N N 60 N N CNC C37 H372 SING N N 61 N N CNC C38 O39 DOUB N N 62 N N CNC C38 N40 SING N N 63 N N CNC N40 H401 SING N N 64 N N CNC N40 H402 SING N N 65 N N CNC C8 C41 SING N N 66 N N CNC C8 C9 SING N N 67 N N CNC C8 H8 SING N N 68 N N CNC C41 C42 SING N N 69 N N CNC C41 H411 SING N N 70 N N CNC C41 H412 SING N N 71 N N CNC C42 C43 SING N N 72 N N CNC C42 H421 SING N N 73 N N CNC C42 H422 SING N N 74 N N CNC C43 O44 DOUB N N 75 N N CNC C43 N45 SING N N 76 N N CNC N45 H451 SING N N 77 N N CNC N45 H452 SING N N 78 N N CNC C9 C10 SING N N 79 N N CNC C10 C11 DOUB N N 80 N N CNC C10 H10 SING N N 81 N N CNC C11 C12 SING N N 82 N N CNC C12 C46 SING N N 83 N N CNC C12 C47 SING N N 84 N N CNC C12 C13 SING N N 85 N N CNC C46 H461 SING N N 86 N N CNC C46 H462 SING N N 87 N N CNC C46 H463 SING N N 88 N N CNC C47 H471 SING N N 89 N N CNC C47 H472 SING N N 90 N N CNC C47 H473 SING N N 91 N N CNC C13 C48 SING N N 92 N N CNC C13 C14 SING N N 93 N N CNC C13 H13 SING N N 94 N N CNC C48 C49 SING N N 95 N N CNC C48 H481 SING N N 96 N N CNC C48 H482 SING N N 97 N N CNC C49 C50 SING N N 98 N N CNC C49 H491 SING N N 99 N N CNC C49 H492 SING N N 100 N N CNC C50 O51 DOUB N N 101 N N CNC C50 N52 SING N N 102 N N CNC N52 H521 SING N N 103 N N CNC N52 H522 SING N N 104 N N CNC C14 C15 SING N N 105 N N CNC C15 C53 SING N N 106 N N CNC C15 C16 DOUB N N 107 N N CNC C53 H531 SING N N 108 N N CNC C53 H532 SING N N 109 N N CNC C53 H533 SING N N 110 N N CNC C16 C17 SING N N 111 N N CNC C17 C54 SING N N 112 N N CNC C17 C55 SING N N 113 N N CNC C17 C18 SING N N 114 N N CNC C54 H541 SING N N 115 N N CNC C54 H542 SING N N 116 N N CNC C54 H543 SING N N 117 N N CNC C55 C56 SING N N 118 N N CNC C55 H551 SING N N 119 N N CNC C55 H552 SING N N 120 N N CNC C56 C57 SING N N 121 N N CNC C56 H561 SING N N 122 N N CNC C56 H562 SING N N 123 N N CNC C57 O58 DOUB N N 124 N N CNC C57 N59 SING N N 125 N N CNC N59 C1P SING N N 126 N N CNC N59 H59 SING N N 127 N N CNC C18 C60 SING N N 128 N N CNC C18 C19 SING N N 129 N N CNC C18 H18 SING N N 130 N N CNC C60 C61 SING N N 131 N N CNC C60 H601 SING N N 132 N N CNC C60 H602 SING N N 133 N N CNC C61 O63 DOUB N N 134 N N CNC C61 N62 SING N N 135 N N CNC N62 H621 SING N N 136 N N CNC N62 H622 SING N N 137 N N CNC C1P C2P SING N N 138 N N CNC C1P H1P1 SING N N 139 N N CNC C1P H1P2 SING N N 140 N N CNC C2P C3P SING N N 141 N N CNC C2P O3 SING N N 142 N N CNC C2P H2P SING N N 143 N N CNC C3P H3P1 SING N N 144 N N CNC C3P H3P2 SING N N 145 N N CNC C3P H3P3 SING N N 146 N N CNC O3 P SING N N 147 N N CNC O4 P DOUB N N 148 N N CNC O5 P SING N N 149 N N CNC O5 HOP5 SING N N 150 N N CNC P O2 SING N N 151 N N CNC O2 C3R SING N N 152 N N CNC C3R C2R SING N N 153 N N CNC C3R C4R SING N N 154 N N CNC C3R H3R SING N N 155 N N CNC C2R O7R SING N N 156 N N CNC C2R C1R SING N N 157 N N CNC C2R H2R SING N N 158 N N CNC O7R HOR7 SING N N 159 N N CNC C1R O6R SING N N 160 N N CNC C1R N1B SING N N 161 N N CNC C1R H1R SING N N 162 N N CNC O6R C4R SING N N 163 N N CNC C4R C5R SING N N 164 N N CNC C4R H4R SING N N 165 N N CNC C5R O8R SING N N 166 N N CNC C5R H5R1 SING N N 167 N N CNC C5R H5R2 SING N N 168 N N CNC O8R HOR8 SING N N 169 N N CNC N1B C8B SING Y N 170 N N CNC N1B C2B SING Y N 171 N N CNC C8B C9B DOUB Y N 172 N N CNC C8B C7B SING Y N 173 N N CNC C2B N3B DOUB Y N 174 N N CNC C2B H2B SING N N 175 N N CNC N3B C9B SING Y N 176 N N CNC C9B C4B SING Y N 177 N N CNC C4B C5B DOUB Y N 178 N N CNC C4B H4B SING N N 179 N N CNC C5B C5M SING N N 180 N N CNC C5B C6B SING Y N 181 N N CNC C5M HM51 SING N N 182 N N CNC C5M HM52 SING N N 183 N N CNC C5M HM53 SING N N 184 N N CNC C6B C6M SING N N 185 N N CNC C6B C7B DOUB Y N 186 N N CNC C6M HM61 SING N N 187 N N CNC C6M HM62 SING N N 188 N N CNC C6M HM63 SING N N 189 N N CNC C7B H7B SING N N 190 N N CNC N1A C1A TRIP N N 191 N N CNC C19 H1 SING N N 192 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 CNC SMILES ACDLabs 12.01 "NC(=O)CC1(C)C2=C(C)C=3C(CCC(N)=O)C(C)(CC(N)=O)C4(C)N=3[Co+2]35(C#N)N2=C(C=C2n3c(C(CCC(N)=O)C2(C)C)c(C)c2n5C4C(CC(N)=O)C2(C)CCC(=O)NCC(C)OP(=O)(O)OC2C(CO)OC(n3cnc4cc(C)c(C)cc43)C2O)C1CCC(N)=O" CNC InChI InChI 1.03 "InChI=1S/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;;+3/p-1/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57+,59-,60+,61+,62+;;/m1../s1" CNC InChIKey InChI 1.03 SYZBZQWSWIJYAR-UVKKECPRSA-M CNC SMILES_CANONICAL CACTVS 3.385 "C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[N@@]([Co++]C#N)C1=C(C)C3=NC(=CC4=NC(=C(C)C5=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)C(C)(C)[C@@H]3CCC(N)=O)O[P](O)(=O)O[C@H]6[C@@H](O)[C@H](O[C@@H]6CO)n7cnc8cc(C)c(C)cc78" CNC SMILES CACTVS 3.385 "C[CH](CNC(=O)CC[C]1(C)[CH](CC(N)=O)[CH]2[N]([Co++]C#N)C1=C(C)C3=NC(=CC4=NC(=C(C)C5=N[C]2(C)[C](C)(CC(N)=O)[CH]5CCC(N)=O)[C](C)(CC(N)=O)[CH]4CCC(N)=O)C(C)(C)[CH]3CCC(N)=O)O[P](O)(=O)O[CH]6[CH](O)[CH](O[CH]6CO)n7cnc8cc(C)c(C)cc78" CNC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc2c(cc1C)n(cn2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)O[P@@](=O)(O)O[C@H](C)CNC(=O)CC[C@@]4([C@H](C5[C@]6([C@@]([C@@H](C7=[N]6[Co+2]89(N5C4=C(C1=[N]8C(=CC2=[N]9C(=C7C)[C@@]([C@@H]2CCC(=O)N)(C)CC(=O)N)C([C@@H]1CCC(=O)N)(C)C)C)C#N)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O" CNC SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C7=[N]6[Co+2]89(N5C4=C(C1=[N]8C(=CC2=[N]9C(=C7C)C(C2CCC(=O)N)(C)CC(=O)N)C(C1CCC(=O)N)(C)C)C)C#N)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O" # _pdbx_chem_comp_identifier.comp_id CNC _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "(cyanido-kappaC)[5-(5,6-dimethyl-1H-benzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl 1-{3-[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-5,7(22),10,12(21),15,17(20)-hexaen-4-yl-kappa~4~N~20~,N~21~,N~22~,N~23~]propanamido}propan-2-yl hydrogenato phosphate]cobalt(2+) (non-preferred name)" # 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.position _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 1 CNC 4QK None "Covalent chemical modification" "Amino-acid side chain" "Any position" C5R NZ2 ? ? 2 CNC HIS None "Metal coordination" "Amino-acid side chain" "Any position" CO NE2 ? ? # 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 1 CNC CO 6 octahedron octahedral OCT FindGeo 1 CNC CO 6 octahedral octahedral OCT MetalCoord 2 CNC CO 5 "square pyramid" "square pyramidal" SPY FindGeo 2 CNC CO 5 square-pyramid "square pyramidal" SQP MetalCoord # 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 1 1 CNC CO "@OCT{Co,C,N,N,N,N,N}" MetalCoord 2 1 CNC CO "@OCT{Co,Cl,N,N,N,N,N}" MetalCoord 3 2 CNC CO "@SQP{Co,N,N,N,N,N}" MetalCoord 4 2 CNC CO "@SQP{Co,N,N,N,N,C}" MetalCoord # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CNC "Create component" 1999-07-08 RCSB CNC "Modify descriptor" 2012-01-05 RCSB CNC "Modify coordinates" 2012-01-05 RCSB CNC "Other modification" 2021-08-10 RCSB CNC "Modify PCM" 2024-09-27 PDBE CNC "Other modification" 2026-07-17 RCSB CNC "Other modification" 2026-07-31 RCSB CNC "Other modification" 2026-09-16 RCSB #