data_HCB # _chem_comp.id HCB _chem_comp.name 5-HYDROXYBENZIMIDAZOLYLCOBAMIDE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C60 H84 Co N13 O15 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 2004-09-28 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 1317.294 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HCB _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 N _chem_comp.pdbx_model_coordinates_db_code ? _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 HCB CO CO CO 0 0 N N N -3.902 43.595 43.723 -3.574 0.392 0.613 CO HCB 1 HCB N21 N21 N 1 1 N N N -5.030 44.819 42.772 -5.181 -0.397 0.436 N21 HCB 2 HCB N22 N22 N 1 1 N N N -4.782 44.122 45.348 -4.101 1.949 0.000 N22 HCB 3 HCB N23 N23 N 1 1 N N N -2.640 42.377 44.519 -2.685 0.928 2.104 N23 HCB 4 HCB N24 N24 N 0 1 N N N -3.278 43.145 41.982 -2.673 -1.092 0.550 N24 HCB 5 HCB C1 C1 C 0 1 N N R -4.790 44.958 41.307 -4.982 -1.808 0.412 C1 HCB 6 HCB C20 C20 C 0 1 N N N -3.671 46.028 41.130 -4.992 -1.781 -1.118 C20 HCB 7 HCB C2 C2 C 0 1 N N S -6.238 45.391 40.759 -6.350 -2.368 0.598 C2 HCB 8 HCB C25 C25 C 0 1 N N N -6.270 46.052 39.347 -6.552 -3.618 -0.260 C25 HCB 9 HCB C26 C26 C 0 1 N N N -7.207 44.153 40.751 -6.624 -2.668 2.073 C26 HCB 10 HCB C27 C27 C 0 1 N N N -8.609 44.336 40.203 -8.057 -3.105 2.239 C27 HCB 11 HCB O28 O28 O 0 1 N N N -9.481 44.915 40.870 -8.815 -3.071 1.292 O28 HCB 12 HCB N29 N29 N 0 1 N N N -8.878 43.872 39.014 -8.497 -3.532 3.439 N29 HCB 13 HCB C3 C3 C 0 1 N N S -6.650 46.311 41.945 -7.251 -1.191 0.098 C3 HCB 14 HCB C30 C30 C 0 1 N N N -6.402 47.863 41.861 -7.820 -1.512 -1.285 C30 HCB 15 HCB C31 C31 C 0 1 N N N -7.589 48.535 41.204 -8.964 -0.548 -1.603 C31 HCB 16 HCB C32 C32 C 0 1 N N N -7.735 50.009 41.166 -9.925 -1.206 -2.559 C32 HCB 17 HCB O34 O34 O 0 1 N N N -8.729 50.431 40.604 -9.716 -2.336 -2.947 O34 HCB 18 HCB N33 N33 N 0 1 N N N -6.865 50.779 41.693 -11.018 -0.539 -2.981 N33 HCB 19 HCB C4 C4 C 0 1 N N N -6.031 45.583 43.152 -6.346 0.001 0.010 C4 HCB 20 HCB C5 C5 C 0 1 N N N -6.505 45.671 44.519 -6.386 1.297 -0.548 C5 HCB 21 HCB C35 C35 C 0 1 N N N -7.711 46.606 44.725 -7.699 1.809 -1.081 C35 HCB 22 HCB C6 C6 C 0 1 N N N -5.898 45.002 45.540 -5.279 2.117 -0.629 C6 HCB 23 HCB C7 C7 C 0 1 N N S -6.324 44.870 47.043 -5.179 3.459 -1.322 C7 HCB 24 HCB C36 C36 C 0 1 N N N -6.963 45.974 47.927 -4.869 3.281 -2.809 C36 HCB 25 HCB C37 C37 C 0 1 N N N -7.276 43.601 47.177 -6.463 4.268 -1.129 C37 HCB 26 HCB C38 C38 C 0 1 N N N -8.697 43.712 46.676 -6.242 5.682 -1.602 C38 HCB 27 HCB O39 O39 O 0 1 N N N -9.002 43.770 45.474 -5.189 5.991 -2.117 O39 HCB 28 HCB N40 N40 N 0 1 N N N -9.646 43.744 47.590 -7.215 6.602 -1.452 N40 HCB 29 HCB C8 C8 C 0 1 N N S -4.994 44.412 47.667 -3.983 4.128 -0.584 C8 HCB 30 HCB C41 C41 C 0 1 N N N -4.202 45.647 48.189 -2.808 4.349 -1.539 C41 HCB 31 HCB C42 C42 C 0 1 N N N -2.742 45.637 48.544 -1.701 5.118 -0.816 C42 HCB 32 HCB C43 C43 C 0 1 N N N -2.219 47.026 48.811 -0.544 5.336 -1.757 C43 HCB 33 HCB O44 O44 O 0 1 N N N -1.558 47.684 48.034 -0.600 4.917 -2.894 O44 HCB 34 HCB N45 N45 N 0 1 N N N -2.517 47.499 49.966 0.553 5.995 -1.335 N45 HCB 35 HCB C9 C9 C 0 1 N N N -4.306 43.740 46.524 -3.640 3.096 0.470 C9 HCB 36 HCB C10 C10 C 0 1 N N N -3.299 42.815 46.766 -3.020 3.257 1.707 C10 HCB 37 HCB C11 C11 C 0 1 N N N -2.564 42.130 45.836 -2.700 2.183 2.522 C11 HCB 38 HCB C12 C12 C 0 1 N N N -1.508 41.090 46.204 -2.212 2.115 3.947 C12 HCB 39 HCB C46 C46 C 0 1 N N N -2.245 39.761 46.410 -1.383 3.351 4.303 C46 HCB 40 HCB C47 C47 C 0 1 N N N -0.735 41.398 47.503 -3.381 1.944 4.919 C47 HCB 41 HCB C13 C13 C 0 1 N N S -0.743 40.955 44.879 -1.323 0.838 3.912 C13 HCB 42 HCB C48 C48 C 0 1 N N N 0.635 41.662 44.927 0.160 1.213 3.929 C48 HCB 43 HCB C49 C49 C 0 1 N N N 1.903 40.827 45.102 0.539 1.857 2.594 C49 HCB 44 HCB C50 C50 C 0 1 N N N 3.129 41.689 45.150 1.996 2.240 2.616 C50 HCB 45 HCB O51 O51 O 0 1 N N N 3.339 42.602 44.403 2.643 2.104 3.633 O51 HCB 46 HCB N52 N52 N 0 1 N N N 3.985 41.383 46.086 2.581 2.732 1.506 N52 HCB 47 HCB C14 C14 C 0 1 N N N -1.649 41.645 43.830 -1.697 0.177 2.589 C14 HCB 48 HCB C15 C15 C 0 1 N N N -1.458 41.582 42.430 -1.038 -0.958 2.050 C15 HCB 49 HCB C53 C53 C 0 1 N N N -0.320 40.691 41.953 0.211 -1.448 2.736 C53 HCB 50 HCB C16 C16 C 0 1 N N N -2.329 42.336 41.495 -1.473 -1.631 0.944 C16 HCB 51 HCB C17 C17 C 0 1 N N R -2.501 42.217 39.942 -1.355 -2.866 0.143 C17 HCB 52 HCB C54 C54 C 0 1 N N N -3.248 40.878 39.680 -0.538 -3.917 0.898 C54 HCB 53 HCB C55 C55 C 0 1 N N N -1.253 42.198 38.994 -0.716 -2.566 -1.214 C55 HCB 54 HCB C56 C56 C 0 1 N N N -0.133 43.181 39.331 0.741 -2.146 -1.010 C56 HCB 55 HCB C57 C57 C 0 1 N N N 1.217 42.639 38.921 1.335 -1.732 -2.331 C57 HCB 56 HCB O58 O58 O 0 1 N N N 1.977 42.195 39.769 0.621 -1.275 -3.200 O58 HCB 57 HCB N59 N59 N 0 1 N N N 1.514 42.671 37.638 2.658 -1.868 -2.548 N59 HCB 58 HCB C18 C18 C 0 1 N N R -3.382 43.499 39.672 -2.840 -3.353 -0.043 C18 HCB 59 HCB C60 C60 C 0 1 N N N -4.202 43.840 38.428 -3.074 -4.685 0.672 C60 HCB 60 HCB C61 C61 C 0 1 N N N -3.654 44.029 37.089 -2.268 -5.765 -0.002 C61 HCB 61 HCB O63 O63 O 0 1 N N N -2.536 44.516 37.015 -1.625 -5.510 -0.998 O63 HCB 62 HCB N62 N62 N 0 1 N N N -4.403 43.838 36.044 -2.263 -7.015 0.501 N62 HCB 63 HCB C19 C19 C 0 1 N N R -4.175 43.635 40.930 -3.622 -2.233 0.623 C19 HCB 64 HCB C1P C1P C 0 1 N N N 2.748 42.198 37.039 3.218 -1.570 -3.869 C1P HCB 65 HCB C2P C2P C 0 1 N N R 3.872 43.204 37.086 4.706 -1.923 -3.883 C2P HCB 66 HCB C3P C3P C 0 1 N N N 5.113 42.631 36.463 5.262 -1.733 -5.296 C3P HCB 67 HCB O3 O3 O 0 1 N N N 3.509 44.372 36.346 5.407 -1.069 -2.977 O3 HCB 68 HCB O4 O4 O -1 1 N N N 2.756 45.687 38.306 5.275 -2.898 -1.167 O4 HCB 69 HCB O5 O5 O 0 1 N N N 1.758 46.112 36.043 7.177 -2.935 -2.826 O5 HCB 70 HCB P P P 0 1 N N N 2.933 45.743 36.851 6.248 -2.025 -1.991 P HCB 71 HCB O2 O2 O 0 1 N N N 4.140 46.713 36.552 7.134 -1.122 -0.995 O2 HCB 72 HCB C3R C3R C 0 1 N N S 4.691 47.087 35.310 7.914 -2.023 -0.206 C3R HCB 73 HCB C2R C2R C 0 1 N N R 4.278 48.470 34.861 9.421 -1.815 -0.478 C2R HCB 74 HCB O7R O7R O 0 1 N N N 3.397 49.107 35.685 9.617 -0.782 -1.445 O7R HCB 75 HCB C1R C1R C 0 1 N N S 5.599 49.210 34.762 9.995 -1.393 0.893 C1R HCB 76 HCB O6R O6R O 0 1 N N N 6.571 48.203 34.576 9.066 -1.926 1.862 O6R HCB 77 HCB C4R C4R C 0 1 N N R 6.197 47.089 35.403 7.753 -1.704 1.297 C4R HCB 78 HCB C5R C5R C 0 1 N N N 6.898 45.850 34.932 6.730 -2.643 1.941 C5R HCB 79 HCB O8R O8R O 0 1 N N N 6.657 45.472 33.560 6.608 -2.332 3.330 O8R HCB 80 HCB N1B N1B N 0 1 Y N N 6.032 50.018 35.946 10.056 0.067 0.993 N1B HCB 81 HCB C8B C8B C 0 1 Y N N 6.718 51.227 35.914 11.046 0.883 0.475 C8B HCB 82 HCB C2B C2B C 0 1 Y N N 5.820 49.760 37.267 9.154 0.872 1.616 C2B HCB 83 HCB N3B N3B N 0 1 Y N N 6.330 50.647 38.082 9.518 2.117 1.512 N3B HCB 84 HCB C9B C9B C 0 1 Y N N 6.904 51.590 37.291 10.680 2.197 0.814 C9B HCB 85 HCB C4B C4B C 0 1 Y N N 7.666 52.717 37.535 11.495 3.261 0.420 C4B HCB 86 HCB C5B C5B C 0 1 Y N N 8.037 53.624 36.507 12.645 3.013 -0.301 C5B HCB 87 HCB O5M O5M O 0 1 N N N 7.607 54.965 36.392 13.439 4.048 -0.685 O5M HCB 88 HCB C6B C6B C 0 1 Y N N 7.790 53.265 35.197 12.998 1.709 -0.637 C6B HCB 89 HCB C7B C7B C 0 1 Y N N 7.258 52.022 34.852 12.203 0.650 -0.255 C7B HCB 90 HCB H201 1H20 H 0 0 N N N -2.718 45.626 41.504 -4.026 -1.431 -1.481 H201 HCB 91 HCB H202 2H20 H 0 0 N N N -3.936 46.933 41.697 -5.182 -2.785 -1.498 H202 HCB 92 HCB H203 3H20 H 0 0 N N N -3.569 46.280 40.064 -5.776 -1.107 -1.464 H203 HCB 93 HCB H251 1H25 H 0 0 N N N -7.176 45.730 38.812 -5.672 -4.257 -0.184 H251 HCB 94 HCB H252 2H25 H 0 0 N N N -5.380 45.746 38.779 -7.428 -4.163 0.092 H252 HCB 95 HCB H253 3H25 H 0 0 N N N -6.278 47.147 39.454 -6.699 -3.326 -1.300 H253 HCB 96 HCB H261 1H26 H 0 0 N N N -7.356 43.913 41.814 -5.960 -3.463 2.411 H261 HCB 97 HCB H262 2H26 H 0 0 N N N -6.726 43.382 40.131 -6.447 -1.770 2.665 H262 HCB 98 HCB H291 1H29 H 0 0 N N N -9.765 43.938 38.557 -7.891 -3.559 4.196 H291 HCB 99 HCB H292 2H29 H 0 0 N N N -8.062 43.441 38.629 -9.419 -3.813 3.545 H292 HCB 100 HCB H3 H3 H 0 1 N N N -7.744 46.414 41.987 -8.061 -1.012 0.805 H3 HCB 101 HCB H301 1H30 H 0 0 N N N -5.498 48.056 41.264 -7.035 -1.405 -2.034 H301 HCB 102 HCB H302 2H30 H 0 0 N N N -6.269 48.267 42.875 -8.194 -2.536 -1.296 H302 HCB 103 HCB H311 1H31 H 0 0 N N N -8.425 48.228 41.850 -9.487 -0.288 -0.682 H311 HCB 104 HCB H312 2H31 H 0 0 N N N -7.562 48.215 40.152 -8.560 0.357 -2.059 H312 HCB 105 HCB H331 1H33 H 0 0 N N N -6.908 51.778 41.699 -11.185 0.364 -2.671 H331 HCB 106 HCB H332 2H33 H 0 0 N N N -6.134 50.231 42.099 -11.637 -0.963 -3.596 H332 HCB 107 HCB H351 1H35 H 0 0 N N N -8.623 46.115 44.355 -7.636 1.912 -2.165 H351 HCB 108 HCB H352 2H35 H 0 0 N N N -7.548 47.542 44.171 -8.493 1.106 -0.829 H352 HCB 109 HCB H353 3H35 H 0 0 N N N -7.824 46.829 45.796 -7.918 2.779 -0.636 H353 HCB 110 HCB H361 1H36 H 0 0 N N N -7.933 46.270 47.500 -5.677 2.724 -3.284 H361 HCB 111 HCB H362 2H36 H 0 0 N N N -6.295 46.848 47.962 -4.777 4.260 -3.281 H362 HCB 112 HCB H363 3H36 H 0 0 N N N -7.114 45.587 48.946 -3.934 2.733 -2.923 H363 HCB 113 HCB H371 1H37 H 0 0 N N N -7.377 43.446 48.261 -7.269 3.814 -1.705 H371 HCB 114 HCB H372 2H37 H 0 0 N N N -6.803 42.791 46.602 -6.732 4.276 -0.072 H372 HCB 115 HCB H401 1H40 H 0 0 N N N -10.624 43.814 47.396 -8.058 6.355 -1.040 H401 HCB 116 HCB H402 2H40 H 0 0 N N N -9.248 43.688 48.506 -7.073 7.512 -1.757 H402 HCB 117 HCB H8 H8 H 0 1 N N N -5.103 43.746 48.536 -4.288 5.067 -0.122 H8 HCB 118 HCB H411 1H41 H 0 0 N N N -4.660 45.791 49.178 -2.424 3.385 -1.872 H411 HCB 119 HCB H412 2H41 H 0 0 N N N -4.289 46.394 47.386 -3.145 4.923 -2.402 H412 HCB 120 HCB H421 1H42 H 0 0 N N N -2.185 45.220 47.692 -2.085 6.082 -0.483 H421 HCB 121 HCB H422 2H42 H 0 0 N N N -2.604 45.028 49.450 -1.364 4.543 0.047 H422 HCB 122 HCB H451 1H45 H 0 0 N N N -2.243 48.403 50.295 0.598 6.330 -0.425 H451 HCB 123 HCB H452 2H45 H 0 0 N N N -3.059 46.845 50.494 1.298 6.136 -1.940 H452 HCB 124 HCB H10 H10 H 0 1 N N N -3.070 42.614 47.802 -2.780 4.255 2.044 H10 HCB 125 HCB H461 1H46 H 0 0 N N N -3.209 39.950 46.905 -1.968 4.249 4.108 H461 HCB 126 HCB H462 2H46 H 0 0 N N N -1.633 39.096 47.038 -1.112 3.315 5.358 H462 HCB 127 HCB H463 3H46 H 0 0 N N N -2.421 39.284 45.435 -0.477 3.368 3.696 H463 HCB 128 HCB H471 1H47 H 0 0 N N N -0.905 40.591 48.231 -3.929 1.035 4.672 H471 HCB 129 HCB H472 2H47 H 0 0 N N N -1.089 42.351 47.923 -2.999 1.872 5.938 H472 HCB 130 HCB H473 3H47 H 0 0 N N N 0.340 41.471 47.282 -4.047 2.803 4.841 H473 HCB 131 HCB H13 H13 H 0 1 N N N -0.536 39.899 44.649 -1.561 0.181 4.749 H13 HCB 132 HCB H481 1H48 H 0 0 N N N 0.589 42.269 45.843 0.347 1.918 4.739 H481 HCB 133 HCB H482 2H48 H 0 0 N N N 0.744 42.190 43.968 0.760 0.316 4.083 H482 HCB 134 HCB H491 1H49 H 0 0 N N N 1.991 40.149 44.241 0.361 1.148 1.785 H491 HCB 135 HCB H492 2H49 H 0 0 N N N 1.829 40.264 46.044 -0.068 2.749 2.435 H492 HCB 136 HCB H521 1H52 H 0 0 N N N 4.846 41.866 46.244 2.084 2.773 0.674 H521 HCB 137 HCB H522 2H52 H 0 0 N N N 3.668 40.603 46.625 3.498 3.046 1.539 H522 HCB 138 HCB H531 1H53 H 0 0 N N N -0.331 39.748 42.520 1.072 -0.890 2.367 H531 HCB 139 HCB H532 2H53 H 0 0 N N N 0.639 41.205 42.113 0.117 -1.301 3.812 H532 HCB 140 HCB H533 3H53 H 0 0 N N N -0.446 40.476 40.882 0.349 -2.509 2.526 H533 HCB 141 HCB H541 1H54 H 0 0 N N N -4.212 40.886 40.210 0.453 -3.519 1.115 H541 HCB 142 HCB H542 2H54 H 0 0 N N N -2.636 40.040 40.044 -1.042 -4.168 1.831 H542 HCB 143 HCB H543 3H54 H 0 0 N N N -3.424 40.761 38.601 -0.443 -4.813 0.284 H543 HCB 144 HCB H551 1H55 H 0 0 N N N -1.626 42.500 38.004 -1.262 -1.758 -1.702 H551 HCB 145 HCB H552 2H55 H 0 0 N N N -0.824 41.186 39.039 -0.753 -3.458 -1.839 H552 HCB 146 HCB H561 1H56 H 0 0 N N N -0.127 43.342 40.419 1.307 -2.985 -0.605 H561 HCB 147 HCB H562 2H56 H 0 0 N N N -0.315 44.124 38.795 0.784 -1.309 -0.313 H562 HCB 148 HCB H59 H59 H 0 1 N N N 0.827 43.056 37.021 3.239 -2.163 -1.830 H59 HCB 149 HCB H18 H18 H 0 1 N N N -2.624 44.239 39.375 -3.095 -3.430 -1.100 H18 HCB 150 HCB H601 1H60 H 0 0 N N N -4.527 44.864 38.667 -2.763 -4.597 1.714 H601 HCB 151 HCB H602 2H60 H 0 0 N N N -4.907 43.002 38.323 -4.132 -4.940 0.629 H602 HCB 152 HCB H621 1H62 H 0 0 N N N -4.121 44.004 35.099 -2.778 -7.220 1.297 H621 HCB 153 HCB H622 2H62 H 0 0 N N N -5.302 43.501 36.323 -1.745 -7.711 0.067 H622 HCB 154 HCB H19 H19 H 0 1 N N N -5.102 43.064 40.772 -3.580 -2.481 1.684 H19 HCB 155 HCB H1P1 1H1P H 0 0 N N N 2.537 41.999 35.978 3.094 -0.509 -4.085 H1P1 HCB 156 HCB H1P2 2H1P H 0 0 N N N 3.071 41.300 37.587 2.698 -2.158 -4.625 H1P2 HCB 157 HCB H2P H2P H 0 1 N N N 4.061 43.457 38.140 4.837 -2.961 -3.577 H2P HCB 158 HCB H3P1 1H3P H 0 0 N N N 5.342 41.661 36.928 6.323 -1.985 -5.306 H3P1 HCB 159 HCB H3P2 2H3P H 0 0 N N N 5.955 43.321 36.621 4.728 -2.385 -5.987 H3P2 HCB 160 HCB H3P3 3H3P H 0 0 N N N 4.951 42.491 35.384 5.132 -0.695 -5.601 H3P3 HCB 161 HCB H3R H3R H 0 1 N N N 4.315 46.353 34.582 7.628 -3.055 -0.411 H3R HCB 162 HCB H2R H2R H 0 1 N N N 3.715 48.425 33.917 9.880 -2.744 -0.814 H2R HCB 163 HCB H7R H7R H 0 1 N N N 3.804 49.255 36.531 10.572 -0.697 -1.574 H7R HCB 164 HCB H1R H1R H 0 1 N N N 5.480 49.947 33.955 10.985 -1.825 1.039 H1R HCB 165 HCB H4R H4R H 0 1 N N N 6.497 47.147 36.460 7.452 -0.666 1.433 H4R HCB 166 HCB H5R1 1H5R H 0 0 N N N 6.501 45.028 35.545 5.764 -2.516 1.454 H5R1 HCB 167 HCB H5R2 2H5R H 0 0 N N N 7.979 46.023 35.040 7.062 -3.675 1.827 H5R2 HCB 168 HCB H8R H8R H 0 1 N N N 6.604 46.252 33.021 6.017 -2.995 3.714 H8R HCB 169 HCB H2B H2B H 0 1 N N N 5.275 48.894 37.613 8.265 0.527 2.122 H2B HCB 170 HCB H4B H4B H 0 1 N N N 7.992 52.915 38.545 11.225 4.275 0.679 H4B HCB 171 HCB H5M H5M H 0 1 N N N 7.510 55.342 37.258 14.081 4.186 0.025 H5M HCB 172 HCB H6B H6B H 0 1 N N N 8.016 53.971 34.412 13.901 1.526 -1.202 H6B HCB 173 HCB H7B H7B H 0 1 N N N 7.254 51.675 33.829 12.482 -0.359 -0.519 H7B HCB 174 # 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 HCB CO N21 SING N N 1 HCB CO N22 SING N N 2 HCB CO N23 SING N N 3 HCB CO N24 SING N N 4 HCB N21 C1 SING N N 5 HCB N21 C4 DOUB N N 6 HCB N22 C6 SING N N 7 HCB N22 C9 DOUB N N 8 HCB N23 C11 SING N N 9 HCB N23 C14 DOUB N N 10 HCB N24 C16 SING N N 11 HCB N24 C19 SING N N 12 HCB C1 C20 SING N N 13 HCB C1 C2 SING N N 14 HCB C1 C19 SING N N 15 HCB C20 H201 SING N N 16 HCB C20 H202 SING N N 17 HCB C20 H203 SING N N 18 HCB C2 C25 SING N N 19 HCB C2 C26 SING N N 20 HCB C2 C3 SING N N 21 HCB C25 H251 SING N N 22 HCB C25 H252 SING N N 23 HCB C25 H253 SING N N 24 HCB C26 C27 SING N N 25 HCB C26 H261 SING N N 26 HCB C26 H262 SING N N 27 HCB C27 O28 DOUB N N 28 HCB C27 N29 SING N N 29 HCB N29 H291 SING N N 30 HCB N29 H292 SING N N 31 HCB C3 C30 SING N N 32 HCB C3 C4 SING N N 33 HCB C3 H3 SING N N 34 HCB C30 C31 SING N N 35 HCB C30 H301 SING N N 36 HCB C30 H302 SING N N 37 HCB C31 C32 SING N N 38 HCB C31 H311 SING N N 39 HCB C31 H312 SING N N 40 HCB C32 O34 DOUB N N 41 HCB C32 N33 SING N N 42 HCB N33 H331 SING N N 43 HCB N33 H332 SING N N 44 HCB C4 C5 SING N N 45 HCB C5 C35 SING N N 46 HCB C5 C6 DOUB N N 47 HCB C35 H351 SING N N 48 HCB C35 H352 SING N N 49 HCB C35 H353 SING N N 50 HCB C6 C7 SING N N 51 HCB C7 C36 SING N N 52 HCB C7 C37 SING N N 53 HCB C7 C8 SING N N 54 HCB C36 H361 SING N N 55 HCB C36 H362 SING N N 56 HCB C36 H363 SING N N 57 HCB C37 C38 SING N N 58 HCB C37 H371 SING N N 59 HCB C37 H372 SING N N 60 HCB C38 O39 DOUB N N 61 HCB C38 N40 SING N N 62 HCB N40 H401 SING N N 63 HCB N40 H402 SING N N 64 HCB C8 C41 SING N N 65 HCB C8 C9 SING N N 66 HCB C8 H8 SING N N 67 HCB C41 C42 SING N N 68 HCB C41 H411 SING N N 69 HCB C41 H412 SING N N 70 HCB C42 C43 SING N N 71 HCB C42 H421 SING N N 72 HCB C42 H422 SING N N 73 HCB C43 O44 DOUB N N 74 HCB C43 N45 SING N N 75 HCB N45 H451 SING N N 76 HCB N45 H452 SING N N 77 HCB C9 C10 SING N N 78 HCB C10 C11 DOUB N N 79 HCB C10 H10 SING N N 80 HCB C11 C12 SING N N 81 HCB C12 C46 SING N N 82 HCB C12 C47 SING N N 83 HCB C12 C13 SING N N 84 HCB C46 H461 SING N N 85 HCB C46 H462 SING N N 86 HCB C46 H463 SING N N 87 HCB C47 H471 SING N N 88 HCB C47 H472 SING N N 89 HCB C47 H473 SING N N 90 HCB C13 C48 SING N N 91 HCB C13 C14 SING N N 92 HCB C13 H13 SING N N 93 HCB C48 C49 SING N N 94 HCB C48 H481 SING N N 95 HCB C48 H482 SING N N 96 HCB C49 C50 SING N N 97 HCB C49 H491 SING N N 98 HCB C49 H492 SING N N 99 HCB C50 O51 DOUB N N 100 HCB C50 N52 SING N N 101 HCB N52 H521 SING N N 102 HCB N52 H522 SING N N 103 HCB C14 C15 SING N N 104 HCB C15 C53 SING N N 105 HCB C15 C16 DOUB N N 106 HCB C53 H531 SING N N 107 HCB C53 H532 SING N N 108 HCB C53 H533 SING N N 109 HCB C16 C17 SING N N 110 HCB C17 C54 SING N N 111 HCB C17 C55 SING N N 112 HCB C17 C18 SING N N 113 HCB C54 H541 SING N N 114 HCB C54 H542 SING N N 115 HCB C54 H543 SING N N 116 HCB C55 C56 SING N N 117 HCB C55 H551 SING N N 118 HCB C55 H552 SING N N 119 HCB C56 C57 SING N N 120 HCB C56 H561 SING N N 121 HCB C56 H562 SING N N 122 HCB C57 O58 DOUB N N 123 HCB C57 N59 SING N N 124 HCB N59 C1P SING N N 125 HCB N59 H59 SING N N 126 HCB C18 C60 SING N N 127 HCB C18 C19 SING N N 128 HCB C18 H18 SING N N 129 HCB C60 C61 SING N N 130 HCB C60 H601 SING N N 131 HCB C60 H602 SING N N 132 HCB C61 O63 DOUB N N 133 HCB C61 N62 SING N N 134 HCB N62 H621 SING N N 135 HCB N62 H622 SING N N 136 HCB C19 H19 SING N N 137 HCB C1P C2P SING N N 138 HCB C1P H1P1 SING N N 139 HCB C1P H1P2 SING N N 140 HCB C2P C3P SING N N 141 HCB C2P O3 SING N N 142 HCB C2P H2P SING N N 143 HCB C3P H3P1 SING N N 144 HCB C3P H3P2 SING N N 145 HCB C3P H3P3 SING N N 146 HCB O3 P SING N N 147 HCB O4 P SING N N 148 HCB O5 P DOUB N N 149 HCB P O2 SING N N 150 HCB O2 C3R SING N N 151 HCB C3R C2R SING N N 152 HCB C3R C4R SING N N 153 HCB C3R H3R SING N N 154 HCB C2R O7R SING N N 155 HCB C2R C1R SING N N 156 HCB C2R H2R SING N N 157 HCB O7R H7R SING N N 158 HCB C1R O6R SING N N 159 HCB C1R N1B SING N N 160 HCB C1R H1R SING N N 161 HCB O6R C4R SING N N 162 HCB C4R C5R SING N N 163 HCB C4R H4R SING N N 164 HCB C5R O8R SING N N 165 HCB C5R H5R1 SING N N 166 HCB C5R H5R2 SING N N 167 HCB O8R H8R SING N N 168 HCB N1B C8B SING Y N 169 HCB N1B C2B SING Y N 170 HCB C8B C9B SING Y N 171 HCB C8B C7B DOUB Y N 172 HCB C2B N3B DOUB Y N 173 HCB C2B H2B SING N N 174 HCB N3B C9B SING Y N 175 HCB C9B C4B DOUB Y N 176 HCB C4B C5B SING Y N 177 HCB C4B H4B SING N N 178 HCB C5B O5M SING N N 179 HCB C5B C6B DOUB Y N 180 HCB O5M H5M SING N N 181 HCB C6B C7B SING Y N 182 HCB C6B H6B SING N N 183 HCB C7B H7B SING N N 184 # 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 HCB SMILES_CANONICAL CACTVS 3.341 ;C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co@@]357)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O)O[P]([O-])(=O)O[C@H]9[C@@H](O)[C@H](O[C@@H]9CO)n%10cnc%11cc(O)ccc%10%11 ; HCB SMILES CACTVS 3.341 "C[CH](CNC(=O)CC[C]1(C)[CH](CC(N)=O)[CH]2N3C1=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C]2(C)[C](C)(CC(N)=O)[CH]8CCC(N)=O)[Co]357)[C](C)(CC(N)=O)[CH]6CCC(N)=O)C(C)(C)[CH]4CCC(N)=O)O[P]([O-])(=O)O[CH]9[CH](O)[CH](O[CH]9CO)n%10cnc%11cc(O)ccc%10%11" HCB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 ;CC1=C2[C@]([C@H]([C@H]3N2[Co]45[N+]6=C1[C@H](C(C6=CC7=[N+]4C(=C(C8=[N+]5[C@@]3([C@@]([C@@H]8CCC(=O)N)(C)CC(=O)N)C)C)[C@@]([C@@H]7CCC(=O)N)(C)CC(=O)N)(C)C)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 ; HCB SMILES "OpenEye OEToolkits" 1.5.0 "CC1=C2C(C(C3N2[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)O)CO" HCB InChI InChI 1.03 ;InChI=1S/C60H86N13O15P.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;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);/q;+4/p-2/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;/m1./s1 ; HCB InChIKey InChI 1.03 LQBVMYRJXRYHOO-NCVPRIERSA-L # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HCB "Create component" 2004-09-28 RCSB HCB "Modify descriptor" 2011-06-04 RCSB #