data_COB # _chem_comp.id COB _chem_comp.name CO-METHYLCOBALAMIN _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C63 H91 Co N13 O14 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2012-01-05 _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 1344.382 _chem_comp.one_letter_code ? _chem_comp.three_letter_code COB _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 Y _chem_comp.pdbx_model_coordinates_db_code 1BMT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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.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 COB CO CO CO 2 0 N N N 3.568 70.504 3.075 -3.777 0.555 0.616 CO COB 1 COB N21 N21 N 0 1 N N N 4.522 70.887 4.601 -3.549 -1.201 0.953 N21 COB 2 COB N22 N22 N 0 1 N N N 2.039 71.473 3.458 -5.051 -0.047 -0.553 N22 COB 3 COB N23 N23 N 0 1 N N N 2.923 70.476 1.207 -3.303 1.984 -0.396 N23 COB 4 COB N24 N24 N -1 1 N N N 5.343 70.115 2.491 -2.437 0.816 1.783 N24 COB 5 COB C1 C1 C 0 1 N N R 5.603 70.169 4.823 -2.238 -1.426 1.530 C1 COB 6 COB C20 C20 C 0 1 N N N 5.083 68.582 5.315 -1.211 -1.651 0.413 C20 COB 7 COB C2 C2 C 0 1 N N S 6.177 70.784 6.184 -2.384 -2.700 2.368 C2 COB 8 COB C25 C25 C 0 1 N N N 7.008 69.737 7.021 -1.067 -3.455 2.460 C25 COB 9 COB C26 C26 C 0 1 N N N 7.043 71.949 5.809 -2.953 -2.392 3.744 C26 COB 10 COB C27 C27 C 0 1 N N N 7.499 72.927 6.819 -3.558 -3.643 4.328 C27 COB 11 COB O28 O28 O 0 1 N N N 6.558 73.782 7.028 -3.425 -4.705 3.757 O28 COB 12 COB N29 N29 N 0 1 N N N 8.688 72.829 7.279 -4.246 -3.582 5.486 N29 COB 13 COB C3 C3 C 0 1 N N S 4.990 71.322 6.849 -3.416 -3.459 1.483 C3 COB 14 COB C30 C30 C 0 1 N N N 4.346 70.581 7.960 -2.704 -4.241 0.382 C30 COB 15 COB C31 C31 C 0 1 N N N 4.747 71.315 9.140 -3.734 -5.024 -0.435 C31 COB 16 COB C32 C32 C 0 1 N N N 4.044 70.659 10.355 -3.031 -5.797 -1.522 C32 COB 17 COB O34 O34 O 0 1 N N N 2.772 70.665 10.424 -1.826 -5.728 -1.632 O34 COB 18 COB N33 N33 N 0 1 N N N 4.731 70.133 11.273 -3.743 -6.564 -2.371 N33 COB 19 COB C4 C4 C 0 1 N N N 4.057 71.522 5.616 -4.215 -2.336 0.887 C4 COB 20 COB C5 C5 C 0 1 N N N 2.840 72.215 5.676 -5.495 -2.297 0.311 C5 COB 21 COB C35 C35 C 0 1 N N N 2.854 73.513 6.565 -6.464 -3.432 0.439 C35 COB 22 COB C6 C6 C 0 1 N N N 1.903 72.154 4.648 -5.785 -1.160 -0.389 C6 COB 23 COB C7 C7 C 0 1 N N S 0.452 72.781 4.477 -7.071 -1.029 -1.182 C7 COB 24 COB C36 C36 C 0 1 N N N -0.129 72.944 5.900 -7.457 -2.361 -1.812 C36 COB 25 COB C37 C37 C 0 1 N N N 0.613 74.133 3.771 -8.195 -0.483 -0.314 C37 COB 26 COB C38 C38 C 0 1 N N N -0.445 74.840 3.422 -9.417 -0.247 -1.163 C38 COB 27 COB O39 O39 O 0 1 N N N -0.245 75.980 3.821 -9.414 -0.568 -2.333 O39 COB 28 COB N40 N40 N 0 1 N N N -1.424 74.496 2.756 -10.515 0.319 -0.623 N40 COB 29 COB C8 C8 C 0 1 N N S -0.347 71.890 3.560 -6.656 -0.016 -2.254 C8 COB 30 COB C41 C41 C 0 1 N N N -1.061 70.739 4.118 -6.377 -0.718 -3.579 C41 COB 31 COB C42 C42 C 0 1 N N N -2.071 70.113 3.306 -6.164 0.328 -4.675 C42 COB 32 COB C43 C43 C 0 1 N N N -2.858 69.063 4.308 -6.081 -0.357 -6.015 C43 COB 33 COB O44 O44 O 0 1 N N N -2.268 68.161 4.937 -6.182 -1.563 -6.086 O44 COB 34 COB N45 N45 N 0 1 N N N -4.070 69.076 4.497 -5.894 0.371 -7.134 N45 COB 35 COB C9 C9 C 0 1 N N N 0.790 71.443 2.766 -5.370 0.559 -1.680 C9 COB 36 COB C10 C10 C 0 1 N N N 0.623 71.098 1.487 -4.714 1.618 -2.307 C10 COB 37 COB C11 C11 C 0 1 N N N 1.667 70.722 0.730 -3.679 2.243 -1.665 C11 COB 38 COB C12 C12 C 0 1 N N N 1.492 70.385 -0.785 -2.810 3.317 -2.264 C12 COB 39 COB C46 C46 C 0 1 N N N 1.863 71.645 -1.541 -1.717 2.707 -3.131 C46 COB 40 COB C47 C47 C 0 1 N N N 0.029 70.019 -1.216 -3.648 4.312 -3.055 C47 COB 41 COB C13 C13 C 0 1 N N S 2.551 69.375 -0.937 -2.222 3.965 -1.010 C13 COB 42 COB C48 C48 C 0 1 N N N 2.039 67.981 -0.702 -0.709 4.117 -1.143 C48 COB 43 COB C49 C49 C 0 1 N N N 1.897 67.348 -2.117 -0.394 5.250 -2.122 C49 COB 44 COB C50 C50 C 0 1 N N N 1.832 65.963 -1.992 1.099 5.420 -2.230 C50 COB 45 COB O51 O51 O 0 1 N N N 2.779 65.518 -1.313 1.839 4.705 -1.588 O51 COB 46 COB N52 N52 N 0 1 N N N 0.907 65.353 -2.503 1.613 6.367 -3.040 N52 COB 47 COB C14 C14 C 0 1 N N N 3.605 69.807 0.181 -2.554 2.947 0.083 C14 COB 48 COB C15 C15 C 0 1 N N N 4.978 69.450 0.168 -2.078 3.059 1.400 C15 COB 49 COB C53 C53 C 0 1 N N N 5.448 68.965 -1.239 -1.619 4.406 1.905 C53 COB 50 COB C16 C16 C 0 1 N N N 5.784 69.643 1.304 -2.010 1.989 2.209 C16 COB 51 COB C17 C17 C 0 1 N N R 7.253 69.332 1.560 -1.397 1.756 3.575 C17 COB 52 COB C54 C54 C 0 1 N N N 8.049 70.438 0.784 -2.426 1.953 4.678 C54 COB 53 COB C55 C55 C 0 1 N N N 7.720 67.921 0.996 -0.175 2.636 3.786 C55 COB 54 COB C56 C56 C 0 1 N N N 7.147 66.550 1.297 0.848 2.361 2.683 C56 COB 55 COB C57 C57 C 0 1 N N N 7.878 65.463 0.710 2.003 3.319 2.818 C57 COB 56 COB O58 O58 O 0 1 N N N 7.222 65.080 -0.233 2.007 4.142 3.710 O58 COB 57 COB N59 N59 N 0 1 N N N 8.892 64.766 1.238 3.032 3.263 1.949 N59 COB 58 COB C18 C18 C 0 1 N N R 7.315 69.358 3.050 -0.996 0.269 3.449 C18 COB 59 COB C60 C60 C 0 1 N N N 8.654 69.579 3.558 -1.344 -0.486 4.728 C60 COB 60 COB C61 C61 C 0 1 N N N 9.283 68.350 4.140 -0.721 0.213 5.909 C61 COB 61 COB O63 O63 O 0 1 N N N 9.493 67.257 3.477 0.218 0.963 5.744 O63 COB 62 COB N62 N62 N 0 1 N N N 9.600 68.592 5.317 -1.207 0.005 7.148 N62 COB 63 COB C19 C19 C 0 1 N N N 6.254 70.322 3.557 -1.883 -0.201 2.297 C19 COB 64 COB C1P C1P C 0 1 N N N 9.660 63.821 0.447 4.154 4.195 2.081 C1P COB 65 COB C2P C2P C 0 1 N N R 9.215 62.492 0.497 5.129 3.987 0.920 C2P COB 66 COB C3P C3P C 0 1 N N N 9.906 61.673 -0.583 6.224 5.054 0.976 C3P COB 67 COB O3 O3 O 0 1 N N N 9.703 62.209 1.889 5.721 2.690 1.022 O3 COB 68 COB O4 O4 O 0 1 N N N 7.519 62.248 3.064 3.971 1.738 -0.693 O4 COB 69 COB O5 O5 O 0 1 N N N 9.496 61.924 4.373 6.100 2.850 -1.468 O5 COB 70 COB P P P 0 1 N N S 8.830 61.656 3.156 5.537 1.981 -0.411 P COB 71 COB O2 O2 O 0 1 N N N 8.761 60.068 2.974 6.308 0.567 -0.413 O2 COB 72 COB C3R C3R C 0 1 N N S 10.019 59.154 3.416 6.208 0.044 -1.739 C3R COB 73 COB C2R C2R C 0 1 N N R 9.725 58.519 4.740 7.614 -0.201 -2.332 C2R COB 74 COB O7R O7R O 0 1 N N N 9.010 59.537 5.506 8.625 0.166 -1.390 O7R COB 75 COB C1R C1R C 0 1 N N S 8.889 57.256 4.360 7.648 -1.722 -2.601 C1R COB 76 COB O6R O6R O 0 1 N N N 9.299 56.883 2.937 6.262 -2.103 -2.739 O6R COB 77 COB C4R C4R C 0 1 N N R 10.106 57.922 2.515 5.556 -1.356 -1.722 C4R COB 78 COB C5R C5R C 0 1 N N N 11.425 57.604 2.129 4.068 -1.262 -2.066 C5R COB 79 COB O8R O8R O 0 1 N N N 11.194 56.987 1.022 3.481 -2.564 -2.000 O8R COB 80 COB N1B N1B N 0 1 Y N N 7.462 57.221 4.817 8.263 -2.426 -1.474 N1B COB 81 COB C8B C8B C 0 1 Y N N 6.861 56.121 5.368 9.612 -2.493 -1.189 C8B COB 82 COB C2B C2B C 0 1 Y N N 6.547 58.170 4.637 7.611 -3.140 -0.516 C2B COB 83 COB N3B N3B N 0 1 Y N N 5.343 57.665 4.771 8.465 -3.632 0.333 N3B COB 84 COB C9B C9B C 0 1 Y N N 5.517 56.395 5.301 9.724 -3.267 -0.021 C9B COB 85 COB C4B C4B C 0 1 Y N N 4.503 55.361 5.781 10.987 -3.512 0.524 C4B COB 86 COB C5B C5B C 0 1 Y N N 5.047 54.109 6.326 12.099 -2.994 -0.077 C5B COB 87 COB C5M C5M C 0 1 N N N 4.201 53.126 6.823 13.460 -3.262 0.514 C5M COB 88 COB C6B C6B C 0 1 Y N N 6.462 53.860 6.418 11.990 -2.225 -1.227 C6B COB 89 COB C6M C6M C 0 1 N N N 7.146 52.544 7.022 13.230 -1.664 -1.874 C6M COB 90 COB C7B C7B C 0 1 Y N N 7.354 54.872 5.941 10.753 -1.971 -1.782 C7B COB 91 COB C1A C1A C 0 1 N N N 4.291 72.378 2.540 -5.073 1.162 1.842 C1A COB 92 COB H201 H201 H 0 0 N N N 4.973 67.940 4.428 -0.901 -0.689 0.004 H201 COB 93 COB H202 H202 H 0 0 N N N 5.831 68.145 5.993 -0.342 -2.171 0.817 H202 COB 94 COB H203 H203 H 0 0 N N N 4.116 68.658 5.834 -1.660 -2.254 -0.377 H203 COB 95 COB H251 H251 H 0 0 N N N 7.201 68.846 6.406 -0.303 -2.803 2.884 H251 COB 96 COB H252 H252 H 0 0 N N N 7.965 70.187 7.325 -1.194 -4.329 3.099 H252 COB 97 COB H253 H253 H 0 0 N N N 6.438 69.448 7.916 -0.761 -3.774 1.464 H253 COB 98 COB H261 H261 H 0 0 N N N 7.959 71.513 5.383 -2.156 -2.035 4.396 H261 COB 99 COB H262 H262 H 0 0 N N N 6.381 72.550 5.168 -3.722 -1.625 3.656 H262 COB 100 COB H291 H291 H 0 0 N N N 9.118 72.036 6.848 -4.352 -2.733 5.942 H291 COB 101 COB H292 H292 H 0 0 N N N 9.112 73.437 7.950 -4.635 -4.387 5.862 H292 COB 102 COB H3 H3 H 0 1 N N N 5.256 72.208 7.444 -4.044 -4.108 2.078 H3 COB 103 COB H301 H301 H 0 0 N N N 3.252 70.563 7.850 -2.173 -3.549 -0.271 H301 COB 104 COB H302 H302 H 0 0 N N N 4.648 69.524 7.996 -1.993 -4.935 0.830 H302 COB 105 COB H311 H311 H 0 0 N N N 5.839 71.268 9.263 -4.265 -5.717 0.218 H311 COB 106 COB H312 H312 H 0 0 N N N 4.462 72.374 9.053 -4.445 -4.331 -0.883 H312 COB 107 COB H331 H331 H 0 0 N N N 5.699 70.231 11.043 -4.708 -6.619 -2.282 H331 COB 108 COB H332 H332 H 0 0 N N N 4.368 69.692 12.094 -3.291 -7.061 -3.070 H332 COB 109 COB H351 H351 H 0 0 N N N 2.857 73.230 7.628 -6.403 -4.064 -0.448 H351 COB 110 COB H352 H352 H 0 0 N N N 3.755 74.102 6.340 -6.218 -4.022 1.322 H352 COB 111 COB H353 H353 H 0 0 N N N 1.959 74.115 6.349 -7.476 -3.038 0.535 H353 COB 112 COB H361 H361 H 0 0 N N N 0.693 72.983 6.630 -7.938 -2.991 -1.064 H361 COB 113 COB H362 H362 H 0 0 N N N -0.711 73.876 5.954 -8.146 -2.187 -2.638 H362 COB 114 COB H363 H363 H 0 0 N N N -0.782 72.089 6.129 -6.562 -2.860 -2.184 H363 COB 115 COB H371 H371 H 0 0 N N N 1.185 74.768 4.463 -8.430 -1.202 0.470 H371 COB 116 COB H372 H372 H 0 0 N N N 1.066 73.862 2.806 -7.880 0.458 0.139 H372 COB 117 COB H401 H401 H 0 0 N N N -1.359 73.528 2.513 -10.517 0.575 0.313 H401 COB 118 COB H402 H402 H 0 0 N N N -2.177 75.100 2.496 -11.301 0.470 -1.170 H402 COB 119 COB H8 H8 H 0 1 N N N -1.200 72.410 3.100 -7.403 0.758 -2.370 H8 COB 120 COB H411 H411 H 0 0 N N N -0.304 69.970 4.331 -5.482 -1.332 -3.484 H411 COB 121 COB H412 H412 H 0 0 N N N -1.607 71.141 4.984 -7.225 -1.351 -3.841 H412 COB 122 COB H421 H421 H 0 0 N N N -2.767 70.863 2.902 -7.000 1.029 -4.676 H421 COB 123 COB H422 H422 H 0 0 N N N -1.632 69.595 2.440 -5.237 0.869 -4.486 H422 COB 124 COB H451 H451 H 0 0 N N N -4.466 69.819 3.957 -5.814 1.336 -7.077 H451 COB 125 COB H452 H452 H 0 0 N N N -4.576 68.450 5.090 -5.841 -0.070 -7.996 H452 COB 126 COB H10 H10 H 0 1 N N N -0.366 71.122 1.055 -5.021 1.942 -3.290 H10 COB 127 COB H461 H461 H 0 0 N N N 1.953 72.484 -0.835 -2.170 2.177 -3.969 H461 COB 128 COB H462 H462 H 0 0 N N N 2.824 71.494 -2.055 -1.069 3.498 -3.509 H462 COB 129 COB H463 H463 H 0 0 N N N 1.082 71.871 -2.281 -1.128 2.009 -2.536 H463 COB 130 COB H471 H471 H 0 0 N N N -0.607 69.933 -0.322 -4.395 4.760 -2.400 H471 COB 131 COB H472 H472 H 0 0 N N N -0.367 70.807 -1.873 -3.002 5.093 -3.457 H472 COB 132 COB H473 H473 H 0 0 N N N 0.035 69.060 -1.755 -4.148 3.796 -3.875 H473 COB 133 COB H13 H13 H 0 1 N N N 2.974 69.343 -1.952 -2.693 4.916 -0.801 H13 COB 134 COB H481 H481 H 0 0 N N N 2.743 67.404 -0.084 -0.280 4.349 -0.169 H481 COB 135 COB H482 H482 H 0 0 N N N 1.082 67.985 -0.160 -0.282 3.186 -1.516 H482 COB 136 COB H491 H491 H 0 0 N N N 0.979 67.719 -2.597 -0.805 5.008 -3.102 H491 COB 137 COB H492 H492 H 0 0 N N N 2.764 67.624 -2.735 -0.840 6.177 -1.760 H492 COB 138 COB H521 H521 H 0 0 N N N 0.300 65.994 -2.974 1.021 6.939 -3.554 H521 COB 139 COB H522 H522 H 0 0 N N N 0.775 64.363 -2.458 2.574 6.476 -3.110 H522 COB 140 COB H531 H531 H 0 0 N N N 5.559 69.831 -1.908 -0.562 4.539 1.675 H531 COB 141 COB H532 H532 H 0 0 N N N 6.415 68.449 -1.145 -2.198 5.193 1.422 H532 COB 142 COB H533 H533 H 0 0 N N N 4.702 68.273 -1.656 -1.765 4.459 2.984 H533 COB 143 COB H541 H541 H 0 0 N N N 8.235 71.293 1.451 -2.740 2.996 4.700 H541 COB 144 COB H542 H542 H 0 0 N N N 9.009 70.025 0.440 -3.290 1.317 4.487 H542 COB 145 COB H543 H543 H 0 0 N N N 7.461 70.772 -0.084 -1.984 1.686 5.638 H543 COB 146 COB H551 H551 H 0 0 N N N 7.591 68.022 -0.092 0.269 2.414 4.757 H551 COB 147 COB H552 H552 H 0 0 N N N 8.680 67.830 1.526 -0.472 3.684 3.753 H552 COB 148 COB H561 H561 H 0 0 N N N 7.155 66.412 2.388 0.378 2.495 1.709 H561 COB 149 COB H562 H562 H 0 0 N N N 6.137 66.525 0.862 1.213 1.338 2.772 H562 COB 150 COB H59 H59 H 0 1 N N N 9.126 64.900 2.201 3.028 2.605 1.236 H59 COB 151 COB H18 H18 H 0 1 N N N 7.076 68.364 3.457 0.050 0.166 3.201 H18 COB 152 COB H601 H601 H 0 0 N N N 9.284 69.924 2.725 -2.427 -0.512 4.851 H601 COB 153 COB H602 H602 H 0 0 N N N 8.577 70.320 4.367 -0.961 -1.504 4.664 H602 COB 154 COB H621 H621 H 0 0 N N N 9.338 69.528 5.553 -1.958 -0.595 7.281 H621 COB 155 COB H622 H622 H 0 0 N N N 10.050 67.948 5.936 -0.806 0.454 7.909 H622 COB 156 COB H1P1 H1P1 H 0 0 N N N 9.609 64.148 -0.602 4.669 4.012 3.025 H1P1 COB 157 COB H1P2 H1P2 H 0 0 N N N 10.675 63.820 0.871 3.781 5.219 2.063 H1P2 COB 158 COB H2P H2P H 0 1 N N N 8.151 62.278 0.321 4.591 4.067 -0.025 H2P COB 159 COB H3P1 H3P1 H 0 0 N N N 10.073 62.302 -1.470 6.919 4.905 0.149 H3P1 COB 160 COB H3P2 H3P2 H 0 0 N N N 10.873 61.309 -0.205 5.772 6.043 0.899 H3P2 COB 161 COB H3P3 H3P3 H 0 0 N N N 9.272 60.816 -0.855 6.762 4.973 1.921 H3P3 COB 162 COB HOP5 HOP5 H 0 0 N N N 10.431 61.984 4.216 ? ? ? HOP5 COB 163 COB H3R H3R H 0 1 N N N 10.910 59.799 3.395 5.639 0.723 -2.375 H3R COB 164 COB H2R H2R H 0 1 N N N 10.576 58.199 5.359 7.739 0.355 -3.261 H2R COB 165 COB HOR7 HOR7 H 0 0 N N N 8.855 59.220 6.388 9.477 -0.008 -1.813 HOR7 COB 166 COB H1R H1R H 0 1 N N N 9.129 56.380 4.981 8.193 -1.932 -3.522 H1R COB 167 COB H4R H4R H 0 1 N N N 9.649 58.188 1.550 5.690 -1.823 -0.746 H4R COB 168 COB H5R1 H5R1 H 0 0 N N N 12.055 58.496 1.995 3.571 -0.603 -1.354 H5R1 COB 169 COB H5R2 H5R2 H 0 0 N N N 11.992 57.021 2.870 3.953 -0.863 -3.073 H5R2 COB 170 COB HOR8 HOR8 H 0 0 N N N 11.137 57.617 0.314 2.546 -2.460 -2.223 HOR8 COB 171 COB H2B H2B H 0 1 N N N 6.763 59.204 4.413 6.541 -3.278 -0.469 H2B COB 172 COB H4B H4B H 0 1 N N N 3.439 55.540 5.723 11.084 -4.109 1.418 H4B COB 173 COB HM51 HM51 H 0 0 N N N 3.977 52.398 6.029 13.871 -4.173 0.081 HM51 COB 174 COB HM52 HM52 H 0 0 N N N 4.690 52.612 7.664 14.122 -2.424 0.295 HM52 COB 175 COB HM53 HM53 H 0 0 N N N 3.265 53.589 7.170 13.369 -3.380 1.594 HM53 COB 176 COB HM61 HM61 H 0 0 N N N 7.303 51.810 6.218 13.612 -2.377 -2.605 HM61 COB 177 COB HM62 HM62 H 0 0 N N N 8.115 52.808 7.472 12.987 -0.727 -2.373 HM62 COB 178 COB HM63 HM63 H 0 0 N N N 6.490 52.110 7.791 13.988 -1.484 -1.111 HM63 COB 179 COB H7B H7B H 0 1 N N N 8.419 54.708 6.007 10.673 -1.371 -2.677 H7B COB 180 COB H1A1 H1A1 H 0 0 N N N 4.419 72.994 3.443 -5.253 2.225 1.684 H1A1 COB 181 COB H1A2 H1A2 H 0 0 N N N 5.261 72.266 2.033 -6.001 0.610 1.692 H1A2 COB 182 COB H1A3 H1A3 H 0 0 N N N 3.576 72.866 1.861 -4.715 1.001 2.859 H1A3 COB 183 # 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 COB CO N21 SING N N 1 COB CO N22 SING N N 2 COB CO N23 SING N N 3 COB CO N24 SING N N 4 COB CO C1A SING N N 5 COB N21 C1 SING N N 6 COB N21 C4 DOUB N N 7 COB N22 C6 SING N N 8 COB N22 C9 DOUB N N 9 COB N23 C11 SING N N 10 COB N23 C14 DOUB N N 11 COB N24 C16 SING N N 12 COB N24 C19 DOUB N N 13 COB C1 C20 SING N N 14 COB C1 C2 SING N N 15 COB C1 C19 SING N N 16 COB C20 H201 SING N N 17 COB C20 H202 SING N N 18 COB C20 H203 SING N N 19 COB C2 C25 SING N N 20 COB C2 C26 SING N N 21 COB C2 C3 SING N N 22 COB C25 H251 SING N N 23 COB C25 H252 SING N N 24 COB C25 H253 SING N N 25 COB C26 C27 SING N N 26 COB C26 H261 SING N N 27 COB C26 H262 SING N N 28 COB C27 O28 DOUB N N 29 COB C27 N29 SING N N 30 COB N29 H291 SING N N 31 COB N29 H292 SING N N 32 COB C3 C30 SING N N 33 COB C3 C4 SING N N 34 COB C3 H3 SING N N 35 COB C30 C31 SING N N 36 COB C30 H301 SING N N 37 COB C30 H302 SING N N 38 COB C31 C32 SING N N 39 COB C31 H311 SING N N 40 COB C31 H312 SING N N 41 COB C32 O34 DOUB N N 42 COB C32 N33 SING N N 43 COB N33 H331 SING N N 44 COB N33 H332 SING N N 45 COB C4 C5 SING N N 46 COB C5 C35 SING N N 47 COB C5 C6 DOUB N N 48 COB C35 H351 SING N N 49 COB C35 H352 SING N N 50 COB C35 H353 SING N N 51 COB C6 C7 SING N N 52 COB C7 C36 SING N N 53 COB C7 C37 SING N N 54 COB C7 C8 SING N N 55 COB C36 H361 SING N N 56 COB C36 H362 SING N N 57 COB C36 H363 SING N N 58 COB C37 C38 SING N N 59 COB C37 H371 SING N N 60 COB C37 H372 SING N N 61 COB C38 O39 DOUB N N 62 COB C38 N40 SING N N 63 COB N40 H401 SING N N 64 COB N40 H402 SING N N 65 COB C8 C41 SING N N 66 COB C8 C9 SING N N 67 COB C8 H8 SING N N 68 COB C41 C42 SING N N 69 COB C41 H411 SING N N 70 COB C41 H412 SING N N 71 COB C42 C43 SING N N 72 COB C42 H421 SING N N 73 COB C42 H422 SING N N 74 COB C43 O44 DOUB N N 75 COB C43 N45 SING N N 76 COB N45 H451 SING N N 77 COB N45 H452 SING N N 78 COB C9 C10 SING N N 79 COB C10 C11 DOUB N N 80 COB C10 H10 SING N N 81 COB C11 C12 SING N N 82 COB C12 C46 SING N N 83 COB C12 C47 SING N N 84 COB C12 C13 SING N N 85 COB C46 H461 SING N N 86 COB C46 H462 SING N N 87 COB C46 H463 SING N N 88 COB C47 H471 SING N N 89 COB C47 H472 SING N N 90 COB C47 H473 SING N N 91 COB C13 C48 SING N N 92 COB C13 C14 SING N N 93 COB C13 H13 SING N N 94 COB C48 C49 SING N N 95 COB C48 H481 SING N N 96 COB C48 H482 SING N N 97 COB C49 C50 SING N N 98 COB C49 H491 SING N N 99 COB C49 H492 SING N N 100 COB C50 O51 DOUB N N 101 COB C50 N52 SING N N 102 COB N52 H521 SING N N 103 COB N52 H522 SING N N 104 COB C14 C15 SING N N 105 COB C15 C53 SING N N 106 COB C15 C16 DOUB N N 107 COB C53 H531 SING N N 108 COB C53 H532 SING N N 109 COB C53 H533 SING N N 110 COB C16 C17 SING N N 111 COB C17 C54 SING N N 112 COB C17 C55 SING N N 113 COB C17 C18 SING N N 114 COB C54 H541 SING N N 115 COB C54 H542 SING N N 116 COB C54 H543 SING N N 117 COB C55 C56 SING N N 118 COB C55 H551 SING N N 119 COB C55 H552 SING N N 120 COB C56 C57 SING N N 121 COB C56 H561 SING N N 122 COB C56 H562 SING N N 123 COB C57 O58 DOUB N N 124 COB C57 N59 SING N N 125 COB N59 C1P SING N N 126 COB N59 H59 SING N N 127 COB C18 C60 SING N N 128 COB C18 C19 SING N N 129 COB C18 H18 SING N N 130 COB C60 C61 SING N N 131 COB C60 H601 SING N N 132 COB C60 H602 SING N N 133 COB C61 O63 DOUB N N 134 COB C61 N62 SING N N 135 COB N62 H621 SING N N 136 COB N62 H622 SING N N 137 COB C1P C2P SING N N 138 COB C1P H1P1 SING N N 139 COB C1P H1P2 SING N N 140 COB C2P C3P SING N N 141 COB C2P O3 SING N N 142 COB C2P H2P SING N N 143 COB C3P H3P1 SING N N 144 COB C3P H3P2 SING N N 145 COB C3P H3P3 SING N N 146 COB O3 P SING N N 147 COB O4 P DOUB N N 148 COB O5 P SING N N 149 COB O5 HOP5 SING N N 150 COB P O2 SING N N 151 COB O2 C3R SING N N 152 COB C3R C2R SING N N 153 COB C3R C4R SING N N 154 COB C3R H3R SING N N 155 COB C2R O7R SING N N 156 COB C2R C1R SING N N 157 COB C2R H2R SING N N 158 COB O7R HOR7 SING N N 159 COB C1R O6R SING N N 160 COB C1R N1B SING N N 161 COB C1R H1R SING N N 162 COB O6R C4R SING N N 163 COB C4R C5R SING N N 164 COB C4R H4R SING N N 165 COB C5R O8R SING N N 166 COB C5R H5R1 SING N N 167 COB C5R H5R2 SING N N 168 COB O8R HOR8 SING N N 169 COB N1B C8B SING Y N 170 COB N1B C2B SING Y N 171 COB C8B C9B DOUB Y N 172 COB C8B C7B SING Y N 173 COB C2B N3B DOUB Y N 174 COB C2B H2B SING N N 175 COB N3B C9B SING Y N 176 COB C9B C4B SING Y N 177 COB C4B C5B DOUB Y N 178 COB C4B H4B SING N N 179 COB C5B C5M SING N N 180 COB C5B C6B SING Y N 181 COB C5M HM51 SING N N 182 COB C5M HM52 SING N N 183 COB C5M HM53 SING N N 184 COB C6B C6M SING N N 185 COB C6B C7B DOUB Y N 186 COB C6M HM61 SING N N 187 COB C6M HM62 SING N N 188 COB C6M HM63 SING N N 189 COB C7B H7B SING N N 190 COB C1A H1A1 SING N N 191 COB C1A H1A2 SING N N 192 COB C1A H1A3 SING N N 193 # 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 COB InChI InChI 1.03 ;InChI=1S/C62H88N13O14P.CH3.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;;/h20-21,23,28,31,34-37,41,52-53,57,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86);1H3;/q;;+1/b42-23-,54-32-,55-33-;;/t31-,34-,35-,36-,37+,41-,52-,53-,57+,59-,60+,61+,62+;;/m1../s1 ; COB InChIKey InChI 1.03 BMOGZGJBQIUQJG-BYLSPCLQSA-N COB SMILES_CANONICAL CACTVS 3.385 ;C[Co++]|12|3|N4=C5C=C6N|1=C([C@@H](CCC(N)=O)C6(C)C)C(=C7[N@@-]2=C([C@H](CC(N)=O)[C@@]7(C)CCC(=O)NC[C@@H](C)O[P](O)(=O)O[C@H]8[C@@H](O)[C@H](O[C@@H]8CO)n9cnc%10cc(C)c(C)cc9%10)[C@]%11(C)N|3=C([C@@H](CCC(N)=O)[C@]%11(C)CC(N)=O)C(=C4[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C)C ; COB SMILES CACTVS 3.385 "C[Co++]|12|3|N4=C5C=C6N|1=C([CH](CCC(N)=O)C6(C)C)C(=C7[N-]2=C([CH](CC(N)=O)[C]7(C)CCC(=O)NC[CH](C)O[P](O)(=O)O[CH]8[CH](O)[CH](O[CH]8CO)n9cnc%10cc(C)c(C)cc9%10)[C]%11(C)N|3=C([CH](CCC(N)=O)[C]%11(C)CC(N)=O)C(=C4[C](C)(CC(N)=O)[CH]5CCC(N)=O)C)C" COB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 ;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=[N-]6C4=C(C7=[N]8[Co+2]69([N]1=C(C=C8C([C@@H]7CCC(=O)N)(C)C)[C@H]([C@](C1=C(C1=[N]9[C@@]5([C@@]([C@@H]1CCC(=O)N)(C)CC(=O)N)C)C)(C)CC(=O)N)CCC(=O)N)C)C)CC(=O)N)C)O ; COB SMILES "OpenEye OEToolkits" 1.7.5 "Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5=[N-]6C4=C(C7=[N]8[Co+2]69([N]1=C(C=C8C(C7CCC(=O)N)(C)C)C(C(C1=C(C1=[N]9C5(C(C1CCC(=O)N)(C)CC(=O)N)C)C)(C)CC(=O)N)CCC(=O)N)C)C)CC(=O)N)C)O" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site COB "Create component" 1999-07-08 EBI COB "Modify descriptor" 2012-01-05 RCSB COB "Modify coordinates" 2012-01-05 RCSB #