data_B13 # _chem_comp.id B13 _chem_comp.name "5-HYDROXYBENZIMIDAZOLYLCOB(III)AMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C60 H88 Co N13 O15 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-08-24 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 1321.326 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B13 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 2I2X _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 B13 O5 O5 O 0 1 N N N 34.240 127.968 38.738 ? ? ? O5 B13 1 B13 P P P 0 1 N N S 35.652 127.581 38.560 ? ? ? P B13 2 B13 O4 O4 O 0 1 N N N 36.608 127.879 39.609 ? ? ? O4 B13 3 B13 O2 O2 O 0 1 N N N 36.163 128.043 37.090 ? ? ? O2 B13 4 B13 C3R C3R C 0 1 N N S 35.340 128.010 35.912 ? ? ? C3R B13 5 B13 C4R C4R C 0 1 N N N 36.392 128.159 34.763 ? ? ? C4R B13 6 B13 C5R C5R C 0 1 N N N 36.715 127.373 33.895 ? ? ? C5R B13 7 B13 O8R O8R O 0 1 N N N 35.763 127.283 32.658 ? ? ? O8R B13 8 B13 O6R O6R O 0 1 N N N 36.745 129.519 34.828 ? ? ? O6R B13 9 B13 C1R C1R C 0 1 N N S 35.472 130.176 34.979 ? ? ? C1R B13 10 B13 N1B N1B N 0 1 Y N N 35.528 131.569 35.598 ? ? ? N1B B13 11 B13 C2B C2B C 0 1 Y N N 36.193 131.591 36.849 ? ? ? C2B B13 12 B13 N3B N3B N 0 1 Y N N 36.610 132.819 37.128 ? ? ? N3B B13 13 B13 C9B C9B C 0 1 Y N N 36.272 133.620 36.051 ? ? ? C9B B13 14 B13 C4B C4B C 0 1 Y N N 36.476 135.003 35.790 ? ? ? C4B B13 15 B13 C5B C5B C 0 1 Y N N 36.001 135.512 34.565 ? ? ? C5B B13 16 B13 O5B O5B O 0 1 N N N 36.190 136.974 34.235 ? ? ? O5B B13 17 B13 C6B C6B C 0 1 Y N N 35.320 134.652 33.609 ? ? ? C6B B13 18 B13 C7B C7B C 0 1 Y N N 35.115 133.308 33.850 ? ? ? C7B B13 19 B13 C8B C8B C 0 1 Y N N 35.618 132.820 35.081 ? ? ? C8B B13 20 B13 C2R C2R C 0 1 N N R 34.482 129.188 35.657 ? ? ? C2R B13 21 B13 O7R O7R O 0 1 N N N 33.585 129.721 36.559 ? ? ? O7R B13 22 B13 O3 O3 O 0 1 N N N 35.748 125.989 38.448 ? ? ? O3 B13 23 B13 C2P C2P C 0 1 N N R 36.919 125.248 38.246 ? ? ? C2P B13 24 B13 C3P C3P C 0 1 N N N 37.148 125.090 36.766 ? ? ? C3P B13 25 B13 C1P C1P C 0 1 N N N 36.676 123.881 38.835 ? ? ? C1P B13 26 B13 N59 N59 N 0 1 N N N 35.998 123.932 40.136 ? ? ? N59 B13 27 B13 C57 C57 C 0 1 N N N 36.722 123.958 41.229 ? ? ? C57 B13 28 B13 O58 O58 O 0 1 N N N 37.960 123.954 41.203 ? ? ? O58 B13 29 B13 C56 C56 C 0 1 N N N 35.949 123.978 42.515 ? ? ? C56 B13 30 B13 C55 C55 C 0 1 N N N 35.691 122.539 42.961 ? ? ? C55 B13 31 B13 C17 C17 C 0 1 N N R 35.476 122.261 44.519 ? ? ? C17 B13 32 B13 C54 C54 C 0 1 N N N 35.547 120.720 44.695 ? ? ? C54 B13 33 B13 C18 C18 C 0 1 N N S 34.115 122.859 45.019 ? ? ? C18 B13 34 B13 C60 C60 C 0 1 N N N 32.801 122.121 44.659 ? ? ? C60 B13 35 B13 C61 C61 C 0 1 N N N 31.680 122.799 44.000 ? ? ? C61 B13 36 B13 N62 N62 N 0 1 N N N 31.995 123.834 43.259 ? ? ? N62 B13 37 B13 O63 O63 O 0 1 N N N 30.494 122.406 44.161 ? ? ? O63 B13 38 B13 C19 C19 C 0 1 N N R 34.362 123.137 46.523 ? ? ? C19 B13 39 B13 C1 C1 C 0 1 N N S 33.651 124.290 47.220 ? ? ? C1 B13 40 B13 C2 C2 C 0 1 N N S 32.171 124.089 47.787 ? ? ? C2 B13 41 B13 C3 C3 C 0 1 N N R 32.250 124.853 49.157 ? ? ? C3 B13 42 B13 C4 C4 C 0 1 N N N 33.724 124.723 49.512 ? ? ? C4 B13 43 B13 C5 C5 C 0 1 N N N 34.252 124.867 50.848 ? ? ? C5 B13 44 B13 C35 C35 C 0 1 N N N 33.218 124.948 52.011 ? ? ? C35 B13 45 B13 C30 C30 C 0 1 N N N 31.672 126.316 49.207 ? ? ? C30 B13 46 B13 C31 C31 C 0 1 N N N 30.348 126.352 49.939 ? ? ? C31 B13 47 B13 C32 C32 C 0 1 N N N 29.615 127.620 49.768 ? ? ? C32 B13 48 B13 N33 N33 N 0 1 N N N 29.311 128.136 48.587 ? ? ? N33 B13 49 B13 O34 O34 O 0 1 N N N 29.343 128.083 50.888 ? ? ? O34 B13 50 B13 C26 C26 C 0 1 N N N 31.970 122.558 48.127 ? ? ? C26 B13 51 B13 C27 C27 C 0 1 N N N 30.598 122.120 48.605 ? ? ? C27 B13 52 B13 N29 N29 N 0 1 N N N 29.972 121.180 47.922 ? ? ? N29 B13 53 B13 O28 O28 O 0 1 N N N 30.091 122.637 49.627 ? ? ? O28 B13 54 B13 C25 C25 C 0 1 N N N 31.031 124.574 46.786 ? ? ? C25 B13 55 B13 C20 C20 C 0 1 N N N 33.909 125.657 46.402 ? ? ? C20 B13 56 B13 N21 N21 N 0 1 N N N 34.469 124.427 48.464 ? ? ? N21 B13 57 B13 N24 N24 N 0 1 N N N 35.813 123.427 46.625 ? ? ? N24 B13 58 B13 CO CO CO 0 0 N N N 36.274 124.152 48.236 ? ? ? CO B13 59 B13 C16 C16 C 0 1 N N N 36.460 122.880 45.611 ? ? ? C16 B13 60 B13 C15 C15 C 0 1 N N N 37.884 122.826 45.553 ? ? ? C15 B13 61 B13 C53 C53 C 0 1 N N N 38.567 122.238 44.337 ? ? ? C53 B13 62 B13 C14 C14 C 0 1 N N N 38.627 123.296 46.639 ? ? ? C14 B13 63 B13 N23 N23 N 0 1 N N N 38.113 123.793 47.830 ? ? ? N23 B13 64 B13 C13 C13 C 0 1 N N S 40.174 123.339 46.730 ? ? ? C13 B13 65 B13 C48 C48 C 0 1 N N N 40.705 124.545 45.888 ? ? ? C48 B13 66 B13 C49 C49 C 0 1 N N N 41.661 124.203 44.732 ? ? ? C49 B13 67 B13 C50 C50 C 0 1 N N N 42.236 125.483 44.146 ? ? ? C50 B13 68 B13 N52 N52 N 0 1 N N N 43.486 125.739 44.413 ? ? ? N52 B13 69 B13 O51 O51 O 0 1 N N N 41.560 126.232 43.427 ? ? ? O51 B13 70 B13 C12 C12 C 0 1 N N N 40.496 123.471 48.223 ? ? ? C12 B13 71 B13 C46 C46 C 0 1 N N N 40.784 122.017 48.776 ? ? ? C46 B13 72 B13 C47 C47 C 0 1 N N N 41.758 124.304 48.681 ? ? ? C47 B13 73 B13 C11 C11 C 0 1 N N N 39.129 123.962 48.727 ? ? ? C11 B13 74 B13 C10 C10 C 0 1 N N N 38.950 124.472 49.980 ? ? ? C10 B13 75 B13 C9 C9 C 0 1 N N N 37.763 124.829 50.543 ? ? ? C9 B13 76 B13 N22 N22 N 0 1 N N N 36.546 124.654 50.019 ? ? ? N22 B13 77 B13 C8 C8 C 0 1 N N S 37.761 125.491 51.904 ? ? ? C8 B13 78 B13 C41 C41 C 0 1 N N N 37.827 127.046 51.722 ? ? ? C41 B13 79 B13 C42 C42 C 0 1 N N N 39.151 127.790 51.773 ? ? ? C42 B13 80 B13 C43 C43 C 0 1 N N N 38.920 129.199 51.213 ? ? ? C43 B13 81 B13 N45 N45 N 0 1 N N N 39.212 130.162 52.039 ? ? ? N45 B13 82 B13 O44 O44 O 0 1 N N N 38.504 129.396 50.052 ? ? ? O44 B13 83 B13 C7 C7 C 0 1 N N S 36.339 125.109 52.410 ? ? ? C7 B13 84 B13 C6 C6 C 0 1 N N N 35.590 124.881 51.037 ? ? ? C6 B13 85 B13 C36 C36 C 0 1 N N N 35.842 125.992 53.627 ? ? ? C36 B13 86 B13 C37 C37 C 0 1 N N N 36.515 123.634 52.960 ? ? ? C37 B13 87 B13 C38 C38 C 0 1 N N N 36.918 123.383 54.379 ? ? ? C38 B13 88 B13 O39 O39 O 0 1 N N N 36.147 122.698 55.082 ? ? ? O39 B13 89 B13 N40 N40 N 0 1 N N N 38.025 123.864 54.882 ? ? ? N40 B13 90 B13 HO4 HO4 H 0 1 N N N 37.479 127.944 39.235 ? ? ? HO4 B13 91 B13 H3R H3R H 0 1 N N N 34.695 127.123 35.996 ? ? ? H3R B13 92 B13 H5R H5R H 0 1 N N N 37.608 126.771 33.973 ? ? ? H5R B13 93 B13 HO8R HO8R H 0 0 N N N 34.860 127.265 32.953 ? ? ? HO8R B13 94 B13 H1R H1R H 0 1 N N N 35.087 130.419 33.978 ? ? ? H1R B13 95 B13 H2B H2B H 0 1 N N N 36.340 130.730 37.485 ? ? ? H2B B13 96 B13 H4B H4B H 0 1 N N N 36.977 135.640 36.504 ? ? ? H4B B13 97 B13 HO5B HO5B H 0 0 N N N 36.230 137.478 35.039 ? ? ? HO5B B13 98 B13 H6B H6B H 0 1 N N N 34.964 135.078 32.683 ? ? ? H6B B13 99 B13 H7B H7B H 0 1 N N N 34.604 132.669 33.145 ? ? ? H7B B13 100 B13 H2R H2R H 0 1 N N N 33.621 128.845 35.064 ? ? ? H2R B13 101 B13 HO7R HO7R H 0 0 N N N 34.014 129.844 37.398 ? ? ? HO7R B13 102 B13 H2P H2P H 0 1 N N N 37.787 125.743 38.706 ? ? ? H2P B13 103 B13 H3P1 1H3P H 0 0 N N N 36.179 125.051 36.247 ? ? ? H3P1 B13 104 B13 H3P2 2H3P H 0 0 N N N 37.731 125.945 36.392 ? ? ? H3P2 B13 105 B13 H3P3 3H3P H 0 0 N N N 37.702 124.158 36.578 ? ? ? H3P3 B13 106 B13 H1P1 1H1P H 0 0 N N N 36.045 123.311 38.138 ? ? ? H1P1 B13 107 B13 H1P2 2H1P H 0 0 N N N 37.657 123.407 38.990 ? ? ? H1P2 B13 108 B13 HN59 HN59 H 0 0 N N N 34.999 123.947 40.188 ? ? ? HN59 B13 109 B13 H561 1H56 H 0 0 N N N 36.528 124.506 43.287 ? ? ? H561 B13 110 B13 H562 2H56 H 0 0 N N N 34.992 124.499 42.366 ? ? ? H562 B13 111 B13 H551 1H55 H 0 0 N N N 34.773 122.210 42.452 ? ? ? H551 B13 112 B13 H552 2H55 H 0 0 N N N 36.614 121.998 42.706 ? ? ? H552 B13 113 B13 H541 1H54 H 0 0 N N N 35.564 120.238 43.706 ? ? ? H541 B13 114 B13 H542 2H54 H 0 0 N N N 36.461 120.456 45.247 ? ? ? H542 B13 115 B13 H543 3H54 H 0 0 N N N 34.666 120.374 45.256 ? ? ? H543 B13 116 B13 H18 H18 H 0 1 N N N 33.874 123.772 44.454 ? ? ? H18 B13 117 B13 H601 1H60 H 0 0 N N N 32.400 121.754 45.615 ? ? ? H601 B13 118 B13 H602 2H60 H 0 0 N N N 33.132 121.408 43.890 ? ? ? H602 B13 119 B13 H621 1H62 H 0 0 N N N 31.195 124.267 42.844 ? ? ? H621 B13 120 B13 H622 2H62 H 0 0 N N N 32.932 124.155 43.124 ? ? ? H622 B13 121 B13 H19 H19 H 0 1 N N N 33.958 122.250 47.033 ? ? ? H19 B13 122 B13 H3 H3 H 0 1 N N N 31.572 124.413 49.904 ? ? ? H3 B13 123 B13 H4 H4 H 0 1 N N N 34.087 125.095 50.481 ? ? ? H4 B13 124 B13 H351 1H35 H 0 0 N N N 33.749 124.967 52.974 ? ? ? H351 B13 125 B13 H352 2H35 H 0 0 N N N 32.618 125.864 51.905 ? ? ? H352 B13 126 B13 H353 3H35 H 0 0 N N N 32.556 124.070 51.975 ? ? ? H353 B13 127 B13 H301 1H30 H 0 0 N N N 32.388 126.965 49.732 ? ? ? H301 B13 128 B13 H302 2H30 H 0 0 N N N 31.513 126.666 48.176 ? ? ? H302 B13 129 B13 H311 1H31 H 0 0 N N N 29.719 125.538 49.550 ? ? ? H311 B13 130 B13 H312 2H31 H 0 0 N N N 30.566 126.244 51.012 ? ? ? H312 B13 131 B13 H331 1H33 H 0 0 N N N 29.653 127.537 47.863 ? ? ? H331 B13 132 B13 H332 2H33 H 0 0 N N N 28.816 128.993 48.442 ? ? ? H332 B13 133 B13 H261 1H26 H 0 0 N N N 32.181 121.996 47.205 ? ? ? H261 B13 134 B13 H262 2H26 H 0 0 N N N 32.643 122.364 48.976 ? ? ? H262 B13 135 B13 H291 1H29 H 0 0 N N N 30.558 120.908 47.159 ? ? ? H291 B13 136 B13 H292 2H29 H 0 0 N N N 29.069 120.805 48.131 ? ? ? H292 B13 137 B13 H251 1H25 H 0 0 N N N 30.084 124.686 47.334 ? ? ? H251 B13 138 B13 H252 2H25 H 0 0 N N N 31.316 125.541 46.346 ? ? ? H252 B13 139 B13 H253 3H25 H 0 0 N N N 30.905 123.830 45.986 ? ? ? H253 B13 140 B13 H201 1H20 H 0 0 N N N 33.968 126.500 47.106 ? ? ? H201 B13 141 B13 H202 2H20 H 0 0 N N N 34.854 125.578 45.845 ? ? ? H202 B13 142 B13 H203 3H20 H 0 0 N N N 33.081 125.824 45.698 ? ? ? H203 B13 143 B13 H16 H16 H 0 1 N N N 37.480 122.993 45.214 ? ? ? H16 B13 144 B13 H531 1H53 H 0 0 N N N 37.829 122.095 43.534 ? ? ? H531 B13 145 B13 H532 2H53 H 0 0 N N N 39.355 122.923 43.992 ? ? ? H532 B13 146 B13 H533 3H53 H 0 0 N N N 39.013 121.268 44.601 ? ? ? H533 B13 147 B13 H13 H13 H 0 1 N N N 40.660 122.440 46.322 ? ? ? H13 B13 148 B13 H481 1H48 H 0 0 N N N 41.250 125.208 46.576 ? ? ? H481 B13 149 B13 H482 2H48 H 0 0 N N N 39.817 124.991 45.416 ? ? ? H482 B13 150 B13 H491 1H49 H 0 0 N N N 41.110 123.659 43.951 ? ? ? H491 B13 151 B13 H492 2H49 H 0 0 N N N 42.481 123.576 45.111 ? ? ? H492 B13 152 B13 H521 1H52 H 0 0 N N N 43.904 125.050 45.004 ? ? ? H521 B13 153 B13 H522 2H52 H 0 0 N N N 43.974 126.539 44.064 ? ? ? H522 B13 154 B13 H461 1H46 H 0 0 N N N 40.851 121.311 47.935 ? ? ? H461 B13 155 B13 H462 2H46 H 0 0 N N N 41.734 122.017 49.331 ? ? ? H462 B13 156 B13 H463 3H46 H 0 0 N N N 39.967 121.712 49.447 ? ? ? H463 B13 157 B13 H471 1H47 H 0 0 N N N 42.405 124.498 47.813 ? ? ? H471 B13 158 B13 H472 2H47 H 0 0 N N N 41.429 125.260 49.113 ? ? ? H472 B13 159 B13 H473 3H47 H 0 0 N N N 42.319 123.734 49.436 ? ? ? H473 B13 160 B13 H11 H11 H 0 1 N N N 38.969 124.748 49.479 ? ? ? H11 B13 161 B13 H10 H10 H 0 1 N N N 39.836 124.605 50.583 ? ? ? H10 B13 162 B13 H8 H8 H 0 1 N N N 38.591 125.196 52.563 ? ? ? H8 B13 163 B13 H411 1H41 H 0 0 N N N 37.217 127.467 52.535 ? ? ? H411 B13 164 B13 H412 2H41 H 0 0 N N N 37.505 127.186 50.680 ? ? ? H412 B13 165 B13 H421 1H42 H 0 0 N N N 39.903 127.263 51.167 ? ? ? H421 B13 166 B13 H422 2H42 H 0 0 N N N 39.520 127.845 52.808 ? ? ? H422 B13 167 B13 H451 1H45 H 0 0 N N N 39.042 131.044 51.600 ? ? ? H451 B13 168 B13 H452 2H45 H 0 0 N N N 39.554 130.038 52.970 ? ? ? H452 B13 169 B13 H361 1H36 H 0 0 N N N 35.727 125.357 54.518 ? ? ? H361 B13 170 B13 H362 2H36 H 0 0 N N N 36.580 126.782 53.832 ? ? ? H362 B13 171 B13 H363 3H36 H 0 0 N N N 34.874 126.450 53.376 ? ? ? H363 B13 172 B13 H371 1H37 H 0 0 N N N 35.535 123.150 52.837 ? ? ? H371 B13 173 B13 H372 2H37 H 0 0 N N N 37.374 123.255 52.386 ? ? ? H372 B13 174 B13 H401 1H40 H 0 0 N N N 38.102 123.580 55.838 ? ? ? H401 B13 175 B13 H402 2H40 H 0 0 N N N 38.689 124.426 54.389 ? ? ? H402 B13 176 B13 H4R H4R H 0 1 N N N 37.000 127.279 34.505 ? ? ? H4R B13 177 B13 H1 H1 H 0 1 N N N 37.626 126.763 33.978 ? ? ? H1 B13 178 # # 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 B13 O5 P DOUB N N 1 B13 P O2 SING N N 2 B13 P O3 SING N N 3 B13 P O4 SING N N 4 B13 O4 HO4 SING N N 5 B13 O2 C3R SING N N 6 B13 C3R C4R SING N N 7 B13 C3R C2R SING N N 8 B13 C3R H3R SING N N 9 B13 C4R H4R SING N N 10 B13 C4R C5R SING N N 11 B13 C4R O6R SING N N 12 B13 C5R H1 SING N N 13 B13 C5R O8R SING N N 14 B13 C5R H5R SING N N 15 B13 O8R HO8R SING N N 16 B13 O6R C1R SING N N 17 B13 C1R N1B SING N N 18 B13 C1R C2R SING N N 19 B13 C1R H1R SING N N 20 B13 N1B C8B SING Y N 21 B13 N1B C2B SING Y N 22 B13 C2B N3B DOUB Y N 23 B13 C2B H2B SING N N 24 B13 N3B C9B SING Y N 25 B13 C9B C8B DOUB Y N 26 B13 C9B C4B SING Y N 27 B13 C4B C5B DOUB Y N 28 B13 C4B H4B SING N N 29 B13 C5B C6B SING Y N 30 B13 C5B O5B SING N N 31 B13 O5B HO5B SING N N 32 B13 C6B C7B DOUB Y N 33 B13 C6B H6B SING N N 34 B13 C7B C8B SING Y N 35 B13 C7B H7B SING N N 36 B13 C2R O7R SING N N 37 B13 C2R H2R SING N N 38 B13 O7R HO7R SING N N 39 B13 O3 C2P SING N N 40 B13 C2P C3P SING N N 41 B13 C2P C1P SING N N 42 B13 C2P H2P SING N N 43 B13 C3P H3P1 SING N N 44 B13 C3P H3P2 SING N N 45 B13 C3P H3P3 SING N N 46 B13 C1P N59 SING N N 47 B13 C1P H1P1 SING N N 48 B13 C1P H1P2 SING N N 49 B13 N59 C57 SING N N 50 B13 N59 HN59 SING N N 51 B13 C57 O58 DOUB N N 52 B13 C57 C56 SING N N 53 B13 C56 C55 SING N N 54 B13 C56 H561 SING N N 55 B13 C56 H562 SING N N 56 B13 C55 C17 SING N N 57 B13 C55 H551 SING N N 58 B13 C55 H552 SING N N 59 B13 C17 C54 SING N N 60 B13 C17 C18 SING N N 61 B13 C17 C16 SING N N 62 B13 C54 H541 SING N N 63 B13 C54 H542 SING N N 64 B13 C54 H543 SING N N 65 B13 C18 C60 SING N N 66 B13 C18 C19 SING N N 67 B13 C18 H18 SING N N 68 B13 C60 C61 SING N N 69 B13 C60 H601 SING N N 70 B13 C60 H602 SING N N 71 B13 C61 N62 SING N N 72 B13 C61 O63 DOUB N N 73 B13 N62 H621 SING N N 74 B13 N62 H622 SING N N 75 B13 C19 N24 SING N N 76 B13 C19 C1 SING N N 77 B13 C19 H19 SING N N 78 B13 C1 C20 SING N N 79 B13 C1 C2 SING N N 80 B13 C1 N21 SING N N 81 B13 C2 C25 SING N N 82 B13 C2 C26 SING N N 83 B13 C2 C3 SING N N 84 B13 C3 C30 SING N N 85 B13 C3 C4 SING N N 86 B13 C3 H3 SING N N 87 B13 C4 N21 SING N N 88 B13 C4 C5 SING N N 89 B13 C4 H4 SING N N 90 B13 C5 C6 DOUB N N 91 B13 C5 C35 SING N N 92 B13 C35 H351 SING N N 93 B13 C35 H352 SING N N 94 B13 C35 H353 SING N N 95 B13 C30 C31 SING N N 96 B13 C30 H301 SING N N 97 B13 C30 H302 SING N N 98 B13 C31 C32 SING N N 99 B13 C31 H311 SING N N 100 B13 C31 H312 SING N N 101 B13 C32 N33 SING N N 102 B13 C32 O34 DOUB N N 103 B13 N33 H331 SING N N 104 B13 N33 H332 SING N N 105 B13 C26 C27 SING N N 106 B13 C26 H261 SING N N 107 B13 C26 H262 SING N N 108 B13 C27 N29 SING N N 109 B13 C27 O28 DOUB N N 110 B13 N29 H291 SING N N 111 B13 N29 H292 SING N N 112 B13 C25 H251 SING N N 113 B13 C25 H252 SING N N 114 B13 C25 H253 SING N N 115 B13 C20 H201 SING N N 116 B13 C20 H202 SING N N 117 B13 C20 H203 SING N N 118 B13 N21 CO SING N N 119 B13 N24 C16 SING N N 120 B13 N24 CO SING N N 121 B13 CO N23 SING N N 122 B13 CO N22 SING N N 123 B13 C16 C15 SING N N 124 B13 C16 H16 SING N N 125 B13 C15 C53 SING N N 126 B13 C15 C14 DOUB N N 127 B13 C53 H531 SING N N 128 B13 C53 H532 SING N N 129 B13 C53 H533 SING N N 130 B13 C14 C13 SING N N 131 B13 C14 N23 SING N N 132 B13 N23 C11 SING N N 133 B13 C13 C48 SING N N 134 B13 C13 C12 SING N N 135 B13 C13 H13 SING N N 136 B13 C48 C49 SING N N 137 B13 C48 H481 SING N N 138 B13 C48 H482 SING N N 139 B13 C49 C50 SING N N 140 B13 C49 H491 SING N N 141 B13 C49 H492 SING N N 142 B13 C50 O51 DOUB N N 143 B13 C50 N52 SING N N 144 B13 N52 H521 SING N N 145 B13 N52 H522 SING N N 146 B13 C12 C47 SING N N 147 B13 C12 C11 SING N N 148 B13 C12 C46 SING N N 149 B13 C46 H461 SING N N 150 B13 C46 H462 SING N N 151 B13 C46 H463 SING N N 152 B13 C47 H471 SING N N 153 B13 C47 H472 SING N N 154 B13 C47 H473 SING N N 155 B13 C11 C10 SING N N 156 B13 C11 H11 SING N N 157 B13 C10 C9 DOUB N N 158 B13 C10 H10 SING N N 159 B13 C9 N22 SING N N 160 B13 C9 C8 SING N N 161 B13 N22 C6 SING N N 162 B13 C8 C41 SING N N 163 B13 C8 C7 SING N N 164 B13 C8 H8 SING N N 165 B13 C41 C42 SING N N 166 B13 C41 H411 SING N N 167 B13 C41 H412 SING N N 168 B13 C42 C43 SING N N 169 B13 C42 H421 SING N N 170 B13 C42 H422 SING N N 171 B13 C43 O44 DOUB N N 172 B13 C43 N45 SING N N 173 B13 N45 H451 SING N N 174 B13 N45 H452 SING N N 175 B13 C7 C6 SING N N 176 B13 C7 C37 SING N N 177 B13 C7 C36 SING N N 178 B13 C36 H361 SING N N 179 B13 C36 H362 SING N N 180 B13 C36 H363 SING N N 181 B13 C37 C38 SING N N 182 B13 C37 H371 SING N N 183 B13 C37 H372 SING N N 184 B13 C38 N40 SING N N 185 B13 C38 O39 DOUB N N 186 B13 N40 H401 SING N N 187 B13 N40 H402 SING N N 188 # # 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 B13 SMILES_CANONICAL CACTVS 3.341 "C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3[C@H]1C(=C4[C@@H](CCC(N)=O)C(C)(C)[C@@H]5C=C6[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)C7=C(C)[C@@H]8[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@@]2(C)N8[Co@@]3(N45)N67)C)O[P@](O)(=O)O[C@H]9[C@@H](O)[C@H](O[C@@H]9CO)n%10cnc%11cc(O)ccc%10%11" B13 SMILES CACTVS 3.341 "C[CH](CNC(=O)CC[C]1(C)[CH](CC(N)=O)[CH]2N3[CH]1C(=C4[CH](CCC(N)=O)C(C)(C)[CH]5C=C6[CH](CCC(N)=O)[C](C)(CC(N)=O)C7=C(C)[CH]8[CH](CCC(N)=O)[C](C)(CC(N)=O)[C]2(C)N8[Co]3(N45)N67)C)O[P](O)(=O)O[CH]9[CH](O)[CH](O[CH]9CO)n%10cnc%11cc(O)ccc%10%11" B13 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=C2[C@@]([C@@H](C3=CC4C([C@@H](C5=C(C6[C@]([C@H]([C@H]7N6[Co](N45)(N32)N8C1[C@H]([C@]([C@]78C)(C)CC(=O)N)CCC(=O)N)CC(=O)N)(C)CCC(=O)NC[C@@H](C)O[P@@](=O)(O)O[C@@H]9[C@H](O[C@@H]([C@@H]9O)n1cnc2c1ccc(c2)O)CO)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N" B13 SMILES "OpenEye OEToolkits" 1.5.0 "CC1=C2C(C(C3=CC4C(C(C5=C(C6C(C(C7N6[Co](N45)(N32)N8C1C(C(C78C)(C)CC(=O)N)CCC(=O)N)CC(=O)N)(C)CCC(=O)NCC(C)OP(=O)(O)OC9C(OC(C9O)n1cnc2c1ccc(c2)O)CO)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N" B13 InChI InChI 1.03 "InChI=1S/C60H88N13O15P.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;/h10,14,20,22,27-28,32-35,39-40,49-52,54-55,74-75,83H,11-13,15-19,21,23-26H2,1-9H3,(H2,61,76)(H2,62,77)(H2,63,78)(H2,64,79)(H2,65,80)(H2,66,81)(H,67,82)(H,84,85);/q-4;+4/b36-22-,48-29-,53-30-;/t28-,32-,33-,34-,35+,39-,40+,49-,50-,51-,52+,54-,55+,57-,58+,59+,60+;/m1./s1" B13 InChIKey InChI 1.03 QJVWXASLTDBQFK-LAYHTZHSSA-N # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B13 "Create component" 2006-08-24 RCSB B13 "Modify descriptor" 2011-06-04 RCSB ##