data_CBY # _chem_comp.id CBY _chem_comp.name "COB(II)INAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C48 H72 Co N11 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2008-03-27 _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 990.087 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CBY _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 3CI4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_comp_type "metal-containing ligand" _chem_comp.pdbx_pcm Y # 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 CBY N59 N59 N 0 1 N N N N N N 36.993 -5.681 -6.687 39.165 -4.230 -7.515 N59 CBY 1 CBY C57 C57 C 0 1 N N N N N N 36.538 -4.446 -6.472 38.271 -3.874 -8.459 C57 CBY 2 CBY O58 O58 O 0 1 N N N N N N 35.342 -4.247 -6.285 38.090 -4.544 -9.487 O58 CBY 3 CBY C56 C56 C 0 1 N N N N N N 37.514 -3.267 -6.438 37.461 -2.608 -8.253 C56 CBY 4 CBY C55 C55 C 0 1 N N N N N N 37.720 -2.586 -7.809 37.874 -1.430 -9.162 C55 CBY 5 CBY C17 C17 C 0 1 N N R N N N 38.826 -1.498 -7.874 38.756 -0.278 -8.578 C17 CBY 6 CBY C54 C54 C 0 1 N N N N N N 38.887 -0.821 -9.247 38.766 0.903 -9.596 C54 CBY 7 CBY C18 C18 C 0 1 N N R N N N 40.201 -2.137 -7.535 40.213 -0.794 -8.239 C18 CBY 8 CBY C19 C19 C 0 1 N N R N N N 40.699 -1.300 -6.397 40.646 0.072 -7.020 C19 CBY 9 CBY C60 C60 C 0 1 N N N N N N 41.141 -2.457 -8.701 41.260 -0.924 -9.379 C60 CBY 10 CBY C61 C61 C 0 1 N N N N N N 40.707 -3.797 -9.272 41.084 -2.109 -10.320 C61 CBY 11 CBY N62 N62 N 0 1 N N N N N N 40.204 -3.787 -10.513 40.587 -1.879 -11.535 N62 CBY 12 CBY O63 O63 O 0 1 N N N N N N 40.803 -4.817 -8.601 41.402 -3.245 -9.951 O63 CBY 13 CBY C16 C16 C 0 1 N N N N N N 38.635 -0.423 -6.784 38.282 0.254 -7.196 C16 CBY 14 CBY N24 N24 N -1 1 N N N N N N 39.716 -0.419 -5.913 39.332 0.401 -6.410 N24 CBY 15 CBY C15 C15 C 0 1 N N N N N N 37.527 0.296 -6.537 36.993 0.599 -6.664 C15 CBY 16 CBY C53 C53 C 0 1 N N N N N N 36.347 0.196 -7.475 35.789 0.801 -7.585 C53 CBY 17 CBY C14 C14 C 0 1 N N N N N N 37.462 1.271 -5.434 36.749 0.633 -5.276 C14 CBY 18 CBY C13 C13 C 0 1 N N S N N N 36.170 1.938 -4.987 35.438 0.318 -4.544 C13 CBY 19 CBY C48 C48 C 0 1 N N N N N N 35.247 0.949 -4.246 35.314 -1.232 -4.503 C48 CBY 20 CBY C49 C49 C 0 1 N N N N N N 33.747 1.305 -4.241 33.895 -1.816 -4.599 C49 CBY 21 CBY C50 C50 C 0 1 N N N N N N 33.284 1.853 -5.577 33.287 -1.737 -5.987 C50 CBY 22 CBY N52 N52 N 0 1 N N N N N N 33.271 1.016 -6.599 33.606 -2.675 -6.871 N52 CBY 23 CBY O51 O51 O 0 1 N N N N N N 32.932 3.000 -5.728 32.517 -0.811 -6.266 O51 CBY 24 CBY C12 C12 C 0 1 N N N N N N 36.689 3.139 -4.147 35.546 1.203 -3.265 C12 CBY 25 CBY C46 C46 C 0 1 N N N N N N 35.893 3.544 -2.902 34.894 0.625 -1.985 C46 CBY 26 CBY C47 C47 C 0 1 N N N N N N 36.863 4.345 -5.054 34.969 2.617 -3.512 C47 CBY 27 CBY C11 C11 C 0 1 N N N N N N 38.082 2.665 -3.788 37.075 1.293 -3.176 C11 CBY 28 CBY N23 N23 N 0 1 N N N N N N 38.627 1.817 -4.788 37.697 1.009 -4.362 N23 CBY 29 CBY C10 C10 C 0 1 N N N N N N 38.737 3.100 -2.721 37.780 1.701 -2.047 C10 CBY 30 CBY C9 C9 C 0 1 N N N N N N 40.082 2.665 -2.340 39.142 1.840 -1.880 C9 CBY 31 CBY C8 C8 C 0 1 N N S N N N 40.804 3.220 -1.158 39.784 2.177 -0.544 C8 CBY 32 CBY C41 C41 C 0 1 N N N N N N 40.374 2.429 0.090 39.799 0.891 0.335 C41 CBY 33 CBY C42 C42 C 0 1 N N N N N N 38.873 2.518 0.360 38.661 0.785 1.362 C42 CBY 34 CBY C43 C43 C 0 1 N N N N N N 38.438 1.946 1.689 38.703 -0.481 2.196 C43 CBY 35 CBY N45 N45 N 0 1 N N N N N N 37.589 2.700 2.364 39.357 -0.459 3.351 N45 CBY 36 CBY O44 O44 O 0 1 N N N N N N 38.817 0.870 2.107 38.131 -1.498 1.789 O44 CBY 37 CBY C7 C7 C 0 1 N N S N N N 42.267 3.007 -1.605 41.117 2.841 -1.048 C7 CBY 38 CBY C36 C36 C 0 1 N N N N N N 43.197 2.660 -0.443 42.316 2.610 -0.095 C36 CBY 39 CBY C37 C37 C 0 1 N N N N N N 42.720 4.223 -2.407 40.868 4.385 -1.241 C37 CBY 40 CBY C38 C38 C 0 1 N N N N N N 42.860 5.484 -1.575 40.702 5.285 -0.024 C38 CBY 41 CBY N40 N40 N 0 1 N N N N N N 44.065 5.846 -1.159 41.761 5.925 0.471 N40 CBY 42 CBY O39 O39 O 0 1 N N N N N N 41.888 6.133 -1.328 39.578 5.428 0.471 O39 CBY 43 CBY C6 C6 C 0 1 N N N N N N 42.182 1.862 -2.602 41.290 2.149 -2.425 C6 CBY 44 CBY N22 N22 N 0 1 N N N N N N 40.815 1.626 -2.912 40.056 1.695 -2.865 N22 CBY 45 CBY C5 C5 C 0 1 N N N N N N 43.218 1.103 -3.050 42.415 2.009 -3.283 C5 CBY 46 CBY C35 C35 C 0 1 N N N N N N 44.631 1.372 -2.619 43.645 2.905 -3.141 C35 CBY 47 CBY C4 C4 C 0 1 N N N N N N 43.003 -0.001 -4.002 42.463 0.961 -4.209 C4 CBY 48 CBY C3 C3 C 0 1 N N S N N N 44.060 -0.879 -4.612 43.694 0.196 -4.699 C3 CBY 49 CBY C30 C30 C 0 1 N N N N N N 44.551 -1.904 -3.570 44.184 -0.794 -3.594 C30 CBY 50 CBY C31 C31 C 0 1 N N N N N N 46.065 -2.117 -3.624 45.705 -0.937 -3.427 C31 CBY 51 CBY C32 C32 C 0 1 N N N N N N 46.447 -3.405 -2.926 46.115 -2.143 -2.603 C32 CBY 52 CBY N33 N33 N 0 1 N N N N N N 47.655 -3.439 -2.369 46.377 -3.281 -3.235 N33 CBY 53 CBY O34 O34 O 0 1 N N N N N N 45.683 -4.349 -2.884 46.195 -2.044 -1.373 O34 CBY 54 CBY C2 C2 C 0 1 N N S N N N 43.341 -1.527 -5.828 43.251 -0.275 -6.142 C2 CBY 55 CBY C25 C25 C 0 1 N N N N N N 43.754 -2.990 -6.060 43.903 -1.594 -6.618 C25 CBY 56 CBY C1 C1 C 0 1 N N R N N N 41.849 -1.478 -5.421 41.631 -0.437 -5.939 C1 CBY 57 CBY C20 C20 C 0 1 N N N N N N 41.346 -2.720 -4.672 41.068 -1.694 -5.252 C20 CBY 58 CBY N21 N21 N 0 1 N N N N N N 41.720 -0.424 -4.368 41.399 0.568 -4.871 N21 CBY 59 CBY CO CO CO ? 0 N N N N N N 40.264 0.821 -4.537 39.577 1.029 -4.611 CO CBY 60 CBY C26 C26 C 0 1 N N N N N N 43.681 -0.663 -7.056 43.713 0.869 -7.133 C26 CBY 61 CBY C27 C27 C 0 1 N N N N N N 45.175 -0.529 -7.319 45.199 1.064 -7.422 C27 CBY 62 CBY O28 O28 O 0 1 N N N N N N 45.822 0.436 -6.947 45.881 1.790 -6.689 O28 CBY 63 CBY N29 N29 N 0 1 N N N N N N 45.735 -1.526 -7.987 45.732 0.492 -8.502 N29 CBY 64 CBY C71 C71 C 0 1 N N N N N N 36.287 -6.737 -7.427 40.061 -5.380 -7.567 C71 CBY 65 CBY C72 C72 C 0 1 N N R N N N 34.800 -6.343 -7.363 39.440 -6.644 -7.005 C72 CBY 66 CBY C73 C73 C 0 1 N N N N N N 34.433 -7.593 -8.183 40.391 -7.828 -7.067 C73 CBY 67 CBY O8 O8 O 0 1 N N N N N N 34.902 -6.906 -6.052 38.960 -6.434 -5.681 O8 CBY 68 CBY HN59 HN59 H 0 0 N N N N N N 37.892 -5.908 -6.313 39.213 -3.721 -6.803 HN59 CBY 69 CBY H56 H56 H 0 1 N N N N N N 37.126 -2.517 -5.733 37.525 -2.339 -7.327 H56 CBY 70 CBY H56A H56A H 0 0 N N N N N N 38.489 -3.634 -6.084 36.530 -2.812 -8.423 H56A CBY 71 CBY H55 H55 H 0 1 N N N N N N 37.976 -3.369 -8.538 37.048 -1.037 -9.505 H55 CBY 72 CBY H55A H55A H 0 0 N N N N N N 36.768 -2.115 -8.096 38.336 -1.806 -9.937 H55A CBY 73 CBY H54 H54 H 0 1 N N N N N N 39.682 -0.060 -9.246 39.361 1.610 -9.281 H54 CBY 74 CBY H54A H54A H 0 0 N N N N N N 39.102 -1.575 -10.018 37.873 1.267 -9.693 H54A CBY 75 CBY H54B H54B H 0 0 N N N N N N 37.921 -0.341 -9.462 39.071 0.592 -10.470 H54B CBY 76 CBY H18 H18 H 0 1 N N N N N N 39.955 -3.113 -7.092 40.118 -1.707 -7.864 H18 CBY 77 CBY H19 H19 H 0 1 N N N N N N 41.212 -0.559 -7.028 41.020 0.907 -7.384 H19 CBY 78 CBY H60 H60 H 0 1 N N N N N N 41.065 -1.676 -9.472 42.137 -1.007 -8.980 H60 CBY 79 CBY H60A H60A H 0 0 N N N N N N 42.179 -2.518 -8.343 41.275 -0.104 -9.903 H60A CBY 80 CBY HN62 HN62 H 0 0 N N N N N N 39.886 -4.638 -10.931 40.483 -2.552 -12.104 HN62 CBY 81 CBY HN6A HN6A H 0 0 N N N N N N 40.146 -2.928 -11.022 40.350 -1.059 -11.785 HN6A CBY 82 CBY H53 H53 H 0 1 N N N N N N 35.537 0.849 -7.117 36.079 0.977 -8.490 H53 CBY 83 CBY H53A H53A H 0 0 N N N N N N 36.653 0.510 -8.484 35.263 1.553 -7.272 H53A CBY 84 CBY H53B H53B H 0 0 N N N N N N 35.992 -0.844 -7.507 35.240 0.000 -7.579 H53B CBY 85 CBY H13 H13 H 0 1 N N N N N N 35.640 2.327 -5.869 34.687 0.662 -5.095 H13 CBY 86 CBY H48 H48 H 0 1 N N N N N N 35.358 -0.037 -4.721 35.727 -1.563 -3.673 H48 CBY 87 CBY H48A H48A H 0 0 N N N N N N 35.584 0.892 -3.200 35.837 -1.609 -5.248 H48A CBY 88 CBY H49 H49 H 0 1 N N N N N N 33.168 0.398 -4.010 33.318 -1.346 -3.979 H49 CBY 89 CBY H49A H49A H 0 0 N N N N N N 33.565 2.063 -3.465 33.924 -2.745 -4.327 H49A CBY 90 CBY HN52 HN52 H 0 0 N N N N N N 32.970 1.331 -7.499 33.257 -2.640 -7.686 HN52 CBY 91 CBY HN5B HN5B H 0 0 N N N N N N 33.562 0.068 -6.472 34.161 -3.340 -6.667 HN5B CBY 92 CBY H46 H46 H 0 1 N N N N N N 36.381 4.403 -2.417 34.951 1.275 -1.256 H46 CBY 93 CBY H46A H46A H 0 0 N N N N N N 34.870 3.822 -3.195 35.364 -0.188 -1.717 H46A CBY 94 CBY H46B H46B H 0 0 N N N N N N 35.856 2.699 -2.199 33.956 0.413 -2.158 H46B CBY 95 CBY H47 H47 H 0 1 N N N N N N 37.230 5.198 -4.464 34.006 2.560 -3.678 H47 CBY 96 CBY H47A H47A H 0 0 N N N N N N 37.589 4.107 -5.845 35.406 3.021 -4.288 H47A CBY 97 CBY H47B H47B H 0 0 N N N N N N 35.896 4.604 -5.510 35.129 3.181 -2.729 H47B CBY 98 CBY H311 H311 H 0 0 N N N N N N 38.245 3.825 -2.089 37.264 1.954 -1.299 H311 CBY 99 CBY H8 H8 H 0 1 N N N N N N 40.593 4.292 -1.029 39.209 2.855 -0.101 H8 CBY 100 CBY H41 H41 H 0 1 N N N N N N 40.643 1.372 -0.054 40.643 0.836 0.826 H41 CBY 101 CBY H41A H41A H 0 0 N N N N N N 40.912 2.829 0.962 39.755 0.102 -0.254 H41A CBY 102 CBY H42 H42 H 0 1 N N N N N N 38.581 3.578 0.331 37.813 0.819 0.894 H42 CBY 103 CBY H42A H42A H 0 0 N N N N N N 38.348 1.971 -0.437 38.702 1.550 1.955 H42A CBY 104 CBY HN45 HN45 H 0 0 N N N N N N 37.238 2.390 3.248 39.385 -1.194 3.848 HN45 CBY 105 CBY HN4A HN4A H 0 0 N N N N N N 37.297 3.581 1.991 39.771 0.273 3.644 HN4A CBY 106 CBY H36 H36 H 0 1 N N N N N N 44.221 2.521 -0.821 43.050 3.207 -0.330 H36 CBY 107 CBY H36A H36A H 0 0 N N N N N N 43.186 3.478 0.292 42.624 1.687 -0.171 H36A CBY 108 CBY H36B H36B H 0 0 N N N N N N 42.854 1.732 0.037 42.049 2.790 0.828 H36B CBY 109 CBY H37 H37 H 0 1 N N N N N N 43.696 3.996 -2.861 40.078 4.497 -1.793 H37 CBY 110 CBY H37A H37A H 0 0 N N N N N N 41.982 4.411 -3.200 41.608 4.738 -1.757 H37A CBY 111 CBY HN40 HN40 H 0 0 N N N N N N 44.179 6.683 -0.623 41.668 6.454 1.177 HN40 CBY 112 CBY HN4B HN4B H 0 0 N N N N N N 44.861 5.283 -1.381 42.565 5.824 0.103 HN4B CBY 113 CBY H35 H35 H 0 1 N N N N N N 45.305 0.646 -3.096 43.406 3.738 -2.710 H35 CBY 114 CBY H35A H35A H 0 0 N N N N N N 44.918 2.391 -2.919 44.009 3.099 -4.019 H35A CBY 115 CBY H35B H35B H 0 0 N N N N N N 44.705 1.277 -1.526 44.316 2.449 -2.609 H35B CBY 116 CBY H3 H3 H 0 1 N N N N N N 44.906 -0.271 -4.964 44.398 0.868 -4.814 H3 CBY 117 CBY H30 H30 H 0 1 N N N N N N 44.281 -1.543 -2.566 43.810 -1.685 -3.771 H30 CBY 118 CBY H30A H30A H 0 0 N N N N N N 44.053 -2.866 -3.760 43.817 -0.499 -2.728 H30A CBY 119 CBY H31 H31 H 0 1 N N N N N N 46.386 -2.166 -4.675 46.046 -0.138 -2.999 H31 CBY 120 CBY H31A H31A H 0 0 N N N N N N 46.567 -1.274 -3.127 46.115 -1.002 -4.302 H31A CBY 121 CBY HN33 HN33 H 0 0 N N N N N N 47.963 -4.263 -1.894 46.622 -3.992 -2.763 HN33 CBY 122 CBY HN3A HN3A H 0 0 N N N N N N 48.254 -2.641 -2.426 46.314 -3.354 -4.120 HN3A CBY 123 CBY H25 H25 H 0 1 N N N N N N 43.213 -3.391 -6.930 43.663 -1.769 -7.544 H25 CBY 124 CBY H25A H25A H 0 0 N N N N N N 44.837 -3.040 -6.246 43.603 -2.338 -6.070 H25A CBY 125 CBY H25B H25B H 0 0 N N N N N N 43.507 -3.586 -5.169 44.873 -1.530 -6.546 H25B CBY 126 CBY H20 H20 H 0 1 N N N N N N 42.076 -3.004 -3.900 41.621 -1.937 -4.495 H20 CBY 127 CBY H20A H20A H 0 0 N N N N N N 40.379 -2.495 -4.197 41.060 -2.443 -5.877 H20A CBY 128 CBY H20B H20B H 0 0 N N N N N N 41.222 -3.551 -5.382 40.159 -1.534 -4.928 H20B CBY 129 CBY H26 H26 H 0 1 N N N N N N 43.213 -1.119 -7.941 43.360 1.732 -6.798 H26 CBY 130 CBY H26A H26A H 0 0 N N N N N N 43.265 0.343 -6.898 43.277 0.716 -8.006 H26A CBY 131 CBY HN29 HN29 H 0 0 N N N N N N 46.712 -1.500 -8.198 46.594 0.603 -8.683 HN29 CBY 132 CBY HN2A HN2A H 0 0 N N N N N N 45.181 -2.305 -8.280 45.234 -0.006 -9.046 HN2A CBY 133 CBY H67 H67 H 0 1 N N N N N N 36.632 -6.775 -8.471 40.876 -5.159 -7.055 H67 CBY 134 CBY H68 H68 H 0 1 N N N N N N 36.448 -7.716 -6.952 40.328 -5.530 -8.505 H68 CBY 135 CBY H69 H69 H 0 1 N N N N N N 34.434 -5.335 -7.608 38.656 -6.851 -7.577 H69 CBY 136 CBY H70 H70 H 0 1 N N N N N N 33.344 -7.626 -8.335 39.952 -8.615 -6.702 H70 CBY 137 CBY H71 H71 H 0 1 N N N N N N 34.939 -7.553 -9.159 41.190 -7.637 -6.545 H71 CBY 138 CBY H72 H72 H 0 1 N N N N N N 34.754 -8.494 -7.641 40.643 -8.001 -7.991 H72 CBY 139 CBY H73 H73 H 0 1 N N N N N N 35.121 -6.223 -5.429 38.444 -7.086 -5.437 H73 CBY 140 # 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 CBY N59 C57 SING N N 1 N N CBY N59 C71 SING N N 2 N N CBY C57 O58 DOUB N N 3 N N CBY C57 C56 SING N N 4 N N CBY C56 C55 SING N N 5 N N CBY C55 C17 SING N N 6 N N CBY C17 C54 SING N N 7 N N CBY C17 C18 SING N N 8 N N CBY C17 C16 SING N N 9 N N CBY C18 C19 SING N N 10 N N CBY C18 C60 SING N N 11 N N CBY C19 N24 SING N N 12 N N CBY C19 C1 SING N N 13 N N CBY C60 C61 SING N N 14 N N CBY C61 N62 SING N N 15 N N CBY C61 O63 DOUB N N 16 N N CBY C16 N24 SING N N 17 N N CBY C16 C15 DOUB N N 18 N N CBY N24 CO SING N N 19 Y N CBY C15 C53 SING N N 20 N N CBY C15 C14 SING N N 21 N N CBY C14 C13 SING N N 22 N N CBY C14 N23 DOUB N N 23 N N CBY C13 C48 SING N N 24 N N CBY C13 C12 SING N N 25 N N CBY C48 C49 SING N N 26 N N CBY C49 C50 SING N N 27 N N CBY C50 N52 SING N N 28 N N CBY C50 O51 DOUB N N 29 N N CBY C12 C46 SING N N 30 N N CBY C12 C47 SING N N 31 N N CBY C12 C11 SING N N 32 N N CBY C11 N23 SING N N 33 N N CBY C11 C10 DOUB N N 34 N N CBY N23 CO SING N N 35 Y N CBY C10 C9 SING N N 36 N N CBY C9 C8 SING N N 37 N N CBY C9 N22 DOUB N N 38 N N CBY C8 C41 SING N N 39 N N CBY C8 C7 SING N N 40 N N CBY C41 C42 SING N N 41 N N CBY C42 C43 SING N N 42 N N CBY C43 N45 SING N N 43 N N CBY C43 O44 DOUB N N 44 N N CBY C7 C36 SING N N 45 N N CBY C7 C37 SING N N 46 N N CBY C7 C6 SING N N 47 N N CBY C37 C38 SING N N 48 N N CBY C38 N40 SING N N 49 N N CBY C38 O39 DOUB N N 50 N N CBY C6 N22 SING N N 51 N N CBY C6 C5 DOUB N N 52 N N CBY N22 CO SING N N 53 Y N CBY C5 C35 SING N N 54 N N CBY C5 C4 SING N N 55 N N CBY C4 C3 SING N N 56 N N CBY C4 N21 DOUB N N 57 N N CBY C3 C30 SING N N 58 N N CBY C3 C2 SING N N 59 N N CBY C30 C31 SING N N 60 N N CBY C31 C32 SING N N 61 N N CBY C32 N33 SING N N 62 N N CBY C32 O34 DOUB N N 63 N N CBY C2 C25 SING N N 64 N N CBY C2 C1 SING N N 65 N N CBY C2 C26 SING N N 66 N N CBY C1 C20 SING N N 67 N N CBY C1 N21 SING N N 68 N N CBY N21 CO SING N N 69 Y N CBY C26 C27 SING N N 70 N N CBY C27 O28 DOUB N N 71 N N CBY C27 N29 SING N N 72 N N CBY C71 C72 SING N N 73 N N CBY C72 C73 SING N N 74 N N CBY C72 O8 SING N N 75 N N CBY N59 HN59 SING N N 76 N N CBY C56 H56 SING N N 77 N N CBY C56 H56A SING N N 78 N N CBY C55 H55 SING N N 79 N N CBY C55 H55A SING N N 80 N N CBY C54 H54 SING N N 81 N N CBY C54 H54A SING N N 82 N N CBY C54 H54B SING N N 83 N N CBY C18 H18 SING N N 84 N N CBY C19 H19 SING N N 85 N N CBY C60 H60 SING N N 86 N N CBY C60 H60A SING N N 87 N N CBY N62 HN62 SING N N 88 N N CBY N62 HN6A SING N N 89 N N CBY C53 H53 SING N N 90 N N CBY C53 H53A SING N N 91 N N CBY C53 H53B SING N N 92 N N CBY C13 H13 SING N N 93 N N CBY C48 H48 SING N N 94 N N CBY C48 H48A SING N N 95 N N CBY C49 H49 SING N N 96 N N CBY C49 H49A SING N N 97 N N CBY N52 HN52 SING N N 98 N N CBY N52 HN5B SING N N 99 N N CBY C46 H46 SING N N 100 N N CBY C46 H46A SING N N 101 N N CBY C46 H46B SING N N 102 N N CBY C47 H47 SING N N 103 N N CBY C47 H47A SING N N 104 N N CBY C47 H47B SING N N 105 N N CBY C10 H311 SING N N 106 N N CBY C8 H8 SING N N 107 N N CBY C41 H41 SING N N 108 N N CBY C41 H41A SING N N 109 N N CBY C42 H42 SING N N 110 N N CBY C42 H42A SING N N 111 N N CBY N45 HN45 SING N N 112 N N CBY N45 HN4A SING N N 113 N N CBY C36 H36 SING N N 114 N N CBY C36 H36A SING N N 115 N N CBY C36 H36B SING N N 116 N N CBY C37 H37 SING N N 117 N N CBY C37 H37A SING N N 118 N N CBY N40 HN40 SING N N 119 N N CBY N40 HN4B SING N N 120 N N CBY C35 H35 SING N N 121 N N CBY C35 H35A SING N N 122 N N CBY C35 H35B SING N N 123 N N CBY C3 H3 SING N N 124 N N CBY C30 H30 SING N N 125 N N CBY C30 H30A SING N N 126 N N CBY C31 H31 SING N N 127 N N CBY C31 H31A SING N N 128 N N CBY N33 HN33 SING N N 129 N N CBY N33 HN3A SING N N 130 N N CBY C25 H25 SING N N 131 N N CBY C25 H25A SING N N 132 N N CBY C25 H25B SING N N 133 N N CBY C20 H20 SING N N 134 N N CBY C20 H20A SING N N 135 N N CBY C20 H20B SING N N 136 N N CBY C26 H26 SING N N 137 N N CBY C26 H26A SING N N 138 N N CBY N29 HN29 SING N N 139 N N CBY N29 HN2A SING N N 140 N N CBY C71 H67 SING N N 141 N N CBY C71 H68 SING N N 142 N N CBY C72 H69 SING N N 143 N N CBY C73 H70 SING N N 144 N N CBY C73 H71 SING N N 145 N N CBY C73 H72 SING N N 146 N N CBY O8 H73 SING N N 147 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 CBY InChI InChI 1.06 "InChI=1S/C48H73N11O8.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;/h19,23,26-29,43,60H,10-18,20-22H2,1-9H3,(H14,49,50,51,52,53,54,55,56,57,58,59,61,62,63,64,65,66,67);/q;+2/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;/m1./s1" CBY InChIKey InChI 1.06 GFVWZOGCSKVPRA-JFYQDRLCSA-M CBY SMILES_CANONICAL CACTVS 3.385 "[Co++].C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[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" CBY SMILES CACTVS 3.385 "[Co++].C[CH](O)CNC(=O)CC[C]1(C)[CH](CC(N)=O)[CH]2[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" CBY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=C2[C@@]([C@@H](C3=[N]2[Co+2]45[N-]6[C@H]([C@@H]([C@@](C6=C(C7=[N]4C(=C3)C([C@@H]7CCC(=O)N)(C)C)C)(C)CCC(=O)NC[C@@H](C)O)CC(=O)N)[C@@]8([N]5=C1[C@H]([C@]8(C)CC(=O)N)CCC(=O)N)C)CCC(=O)N)(C)CC(=O)N" CBY SMILES "OpenEye OEToolkits" 2.0.7 "CC1=C2C(C(C3[N-]2[Co+2]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)O" # loop_ _pdbx_chem_comp_atom_coordination.geometry_id _pdbx_chem_comp_atom_coordination.comp_id _pdbx_chem_comp_atom_coordination.atom_id _pdbx_chem_comp_atom_coordination.number _pdbx_chem_comp_atom_coordination.geometry_calculated _pdbx_chem_comp_atom_coordination.geometry_generic _pdbx_chem_comp_atom_coordination.geometry_abbr _pdbx_chem_comp_atom_coordination.provenance 1 CBY CO 6 octahedral octahedral OCT MetalCoord 1 CBY CO 6 octahedron octahedral OCT FindGeo 2 CBY CO 4 "square plane" "square planar" SPL FindGeo 2 CBY CO 4 square-planar "square planar" SPL MetalCoord 3 CBY CO 5 "square pyramid" "square pyramidal" SPY FindGeo 3 CBY 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 CBY CO "@OCT{Co,C,N,N,N,N,N}" MetalCoord 2 1 CBY CO "@OCT{Co,C,N,C,N,N,N}" MetalCoord 3 1 CBY CO "@OCT{Co,C,N,O,N,N,N}" MetalCoord 4 2 CBY CO "@SPL{Co,N,N,N,N}" MetalCoord 5 3 CBY CO "@SQP{Co,N,N,N,N,C}" MetalCoord 6 3 CBY CO "@SQP{Co,N,N,N,N,N}" MetalCoord 7 3 CBY CO "@SQP{Co,N,N,N,N,O}" MetalCoord # _pdbx_chem_comp_pcm.pcm_id 1 _pdbx_chem_comp_pcm.comp_id CBY _pdbx_chem_comp_pcm.modified_residue_id HIS _pdbx_chem_comp_pcm.type None _pdbx_chem_comp_pcm.category "Metal coordination" _pdbx_chem_comp_pcm.polypeptide_position "Any position" _pdbx_chem_comp_pcm.comp_id_linking_atom CO _pdbx_chem_comp_pcm.modified_residue_id_linking_atom NE2 _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession ? _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession ? _pdbx_chem_comp_pcm.position "Amino-acid side chain" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CBY "Create component" 2008-03-27 RCSB CBY "Modify descriptor" 2023-09-23 RCSB CBY "Other modification" 2026-07-17 RCSB CBY "Other modification" 2026-07-31 RCSB CBY "Other modification" 2026-09-16 RCSB #