data_OBL # _chem_comp.id OBL _chem_comp.name 5-Methoxybenzimidazolyl-norcobamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAC _chem_comp.formula "C60 H85 Co N13 O15 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 3 _chem_comp.pdbx_initial_date 2016-11-07 _chem_comp.pdbx_modified_date 2017-07-07 _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 1318.302 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OBL _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 N _chem_comp.pdbx_model_coordinates_db_code 5MAA _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 OBL C4 C1 C 0 1 N N N -6.450 -16.051 -8.599 4.262 -0.783 2.009 C4 OBL 1 OBL C5 C2 C 0 1 N N N -5.042 -15.537 -8.607 5.343 0.037 1.842 C5 OBL 2 OBL C6 C3 C 0 1 N N N -4.694 -14.395 -9.302 5.521 0.927 0.761 C6 OBL 3 OBL C7 C4 C 0 1 N N S -3.342 -13.681 -9.379 6.682 1.892 0.578 C7 OBL 4 OBL C8 C5 C 0 1 N N S -3.829 -12.224 -9.568 6.236 2.767 -0.632 C8 OBL 5 OBL C9 C6 C 0 1 N N N -5.130 -12.445 -10.303 4.787 2.391 -0.762 C9 OBL 6 OBL C10 C7 C 0 1 N N N -5.661 -11.454 -11.137 3.657 3.110 -1.123 C10 OBL 7 OBL C11 C8 C 0 1 N N N -6.882 -11.565 -11.774 2.372 2.581 -1.259 C11 OBL 8 OBL C12 C9 C 0 1 N N N -7.397 -10.433 -12.631 1.048 3.253 -1.546 C12 OBL 9 OBL C13 C10 C 0 1 N N S -8.789 -10.944 -13.127 0.163 2.087 -2.077 C13 OBL 10 OBL C14 C11 C 0 1 N N N -8.931 -12.316 -12.372 1.059 0.880 -1.949 C14 OBL 11 OBL C15 C12 C 0 1 N N N -10.010 -13.151 -12.525 1.012 -0.313 -2.640 C15 OBL 12 OBL C16 C13 C 0 1 N N N -10.124 -14.423 -11.761 1.878 -1.418 -2.417 C16 OBL 13 OBL C17 C14 C 0 1 N N R -11.263 -15.434 -11.811 1.801 -2.883 -2.698 C17 OBL 14 OBL C18 C15 C 0 1 N N R -10.919 -16.259 -10.559 2.173 -3.513 -1.315 C18 OBL 15 OBL C2 C16 C 0 1 N N S -8.276 -17.566 -8.454 3.286 -2.958 1.826 C2 OBL 16 OBL C1 C17 C 0 1 N N R -8.689 -16.173 -9.055 2.673 -2.052 0.738 C1 OBL 17 OBL C3 C18 C 0 1 N N S -6.898 -17.230 -7.770 3.856 -1.932 2.867 C3 OBL 18 OBL C19 C19 C 0 1 N N R -9.391 -16.167 -10.454 3.118 -2.450 -0.710 C19 OBL 19 OBL C26 C20 C 0 1 N N N -7.913 -18.547 -9.629 4.409 -3.820 1.247 C26 OBL 20 OBL C25 C21 C 0 1 N N N -9.335 -18.134 -7.492 2.209 -3.836 2.467 C25 OBL 21 OBL C20 C22 C 0 1 N N N -9.491 -15.294 -8.110 1.154 -1.930 0.873 C20 OBL 22 OBL CO CO1 CO 0 0 N N N -7.413 -14.154 -10.579 3.280 0.140 -0.542 CO OBL 23 OBL N21 N1 N 0 1 N N R -7.415 -15.530 -9.297 3.360 -0.789 0.984 N21 OBL 24 OBL N22 N2 N 1 1 N N S -5.665 -13.641 -9.969 4.710 1.149 -0.273 N22 OBL 25 OBL N23 N3 N 1 1 N N R -7.727 -12.594 -11.647 2.083 1.294 -1.193 N23 OBL 26 OBL N24 N4 N 1 1 N N S -9.122 -14.819 -11.005 2.821 -1.267 -1.526 N24 OBL 27 OBL C27 C23 C 0 1 N N N -7.460 -19.965 -9.219 5.103 -4.557 2.364 C27 OBL 28 OBL O28 O1 O 0 1 N N N -7.119 -20.204 -8.055 4.736 -4.406 3.510 O28 OBL 29 OBL N29 N5 N 0 1 N N N -7.479 -20.890 -10.168 6.133 -5.382 2.089 N29 OBL 30 OBL C30 C24 C 0 1 N N N -7.008 -16.927 -6.261 2.772 -1.509 3.861 C30 OBL 31 OBL C31 C25 C 0 1 N N N -6.633 -18.126 -5.393 3.357 -0.507 4.858 C31 OBL 32 OBL C32 C26 C 0 1 N N N -6.895 -17.851 -3.932 2.289 -0.090 5.837 C32 OBL 33 OBL O34 O2 O 0 1 N N N -7.885 -17.211 -3.575 1.171 -0.550 5.746 O34 OBL 34 OBL N33 N6 N 0 1 N N N -5.999 -18.329 -3.082 2.578 0.793 6.813 N33 OBL 35 OBL C35 C27 C 0 1 N N N -4.125 -16.379 -7.758 6.425 -0.013 2.889 C35 OBL 36 OBL C36 C28 C 0 1 N N N -2.408 -13.769 -8.148 6.869 2.754 1.827 C36 OBL 37 OBL C37 C29 C 0 1 N N N -2.596 -14.031 -10.685 7.969 1.131 0.252 C37 OBL 38 OBL C38 C30 C 0 1 N N N -1.862 -15.371 -10.647 7.749 0.270 -0.965 C38 OBL 39 OBL O39 O3 O 0 1 N N N -2.444 -16.427 -10.373 6.681 0.293 -1.539 O39 OBL 40 OBL N40 N7 N 0 1 N N N -0.576 -15.315 -10.955 8.740 -0.524 -1.417 N40 OBL 41 OBL C41 C31 C 0 1 N N N -4.092 -11.612 -8.178 6.391 4.256 -0.317 C41 OBL 42 OBL C42 C32 C 0 1 N N N -5.001 -10.389 -8.165 6.106 5.076 -1.577 C42 OBL 43 OBL C43 C33 C 0 1 N N N -5.738 -10.199 -6.857 6.375 6.532 -1.300 C43 OBL 44 OBL O44 O4 O 0 1 N N N -6.878 -10.638 -6.698 6.758 6.880 -0.203 O44 OBL 45 OBL N45 N8 N 0 1 N N N -5.099 -9.515 -5.927 6.191 7.448 -2.271 N45 OBL 46 OBL C46 C34 C 0 1 N N N -6.492 -10.180 -13.846 1.214 4.338 -2.612 C46 OBL 47 OBL C47 C35 C 0 1 N N N -7.414 -9.172 -11.749 0.453 3.842 -0.266 C47 OBL 48 OBL C48 C36 C 0 1 N N N -9.944 -9.933 -12.930 -1.089 1.923 -1.212 C48 OBL 49 OBL C49 C37 C 0 1 N N N -10.723 -10.045 -11.610 -1.951 0.789 -1.771 C49 OBL 50 OBL C50 C38 C 0 1 N N N -12.056 -9.328 -11.656 -3.121 0.548 -0.853 C50 OBL 51 OBL O51 O5 O 0 1 N N N -12.489 -8.852 -12.712 -3.326 1.297 0.078 O51 OBL 52 OBL N52 N9 N 0 1 N N N -12.725 -9.258 -10.515 -3.940 -0.501 -1.066 N52 OBL 53 OBL C53 C39 C 0 1 N N N -11.128 -12.839 -13.480 -0.037 -0.456 -3.712 C53 OBL 54 OBL C54 C40 C 0 1 N N N -11.147 -16.249 -13.119 2.815 -3.283 -3.773 C54 OBL 55 OBL C55 C41 C 0 1 N N N -12.713 -14.901 -11.636 0.384 -3.283 -3.115 C55 OBL 56 OBL C56 C42 C 0 1 N N N -12.882 -14.009 -10.400 -0.567 -3.095 -1.931 C56 OBL 57 OBL C57 C43 C 0 1 N N N -14.237 -13.332 -10.465 -1.922 -3.654 -2.283 C57 OBL 58 OBL O58 O6 O 0 1 N N N -15.244 -13.950 -10.790 -2.158 -4.001 -3.421 O58 OBL 59 OBL N59 N10 N 0 1 N N N -14.273 -12.044 -10.131 -2.871 -3.768 -1.332 N59 OBL 60 OBL C60 C44 C 0 1 N N N -11.433 -17.712 -10.525 2.902 -4.845 -1.502 C60 OBL 61 OBL C61 C45 C 0 1 N N N -12.878 -17.746 -10.072 1.940 -5.872 -2.041 C61 OBL 62 OBL O63 O7 O 0 1 N N N -13.212 -17.273 -8.974 0.747 -5.655 -2.022 O63 OBL 63 OBL N62 N11 N 0 1 N N N -13.744 -18.298 -10.911 2.406 -7.033 -2.544 N62 OBL 64 OBL C1P C46 C 0 1 N N N -15.480 -11.235 -10.200 -4.138 -4.435 -1.639 C1P OBL 65 OBL C2P C47 C 0 1 N N N -15.963 -10.715 -8.799 -5.064 -4.356 -0.424 C2P OBL 66 OBL O3 O8 O 0 1 N N N -15.016 -9.794 -8.332 -5.600 -3.036 -0.319 O3 OBL 67 OBL O4 O9 O 0 1 N N N -16.501 -9.079 -6.384 -6.111 -2.790 2.249 O4 OBL 68 OBL O5 O10 O 0 1 N N N -14.188 -8.037 -6.770 -7.897 -3.508 0.615 O5 OBL 69 OBL P P1 P 0 1 N N N -15.104 -9.227 -6.828 -6.718 -2.627 0.766 P OBL 70 OBL O2 O11 O 0 1 N N N -14.387 -10.442 -6.006 -7.158 -1.096 0.532 O2 OBL 71 OBL C3R C48 C 0 1 N N S -13.004 -10.749 -6.069 -8.209 -0.467 1.268 C3R OBL 72 OBL C2R C49 C 0 1 N N R -12.381 -10.996 -4.701 -7.670 0.755 2.045 C2R OBL 73 OBL O7R O12 O 0 1 N N N -12.924 -10.083 -3.752 -6.270 0.918 1.812 O7R OBL 74 OBL C1R C50 C 0 1 N N S -12.807 -12.448 -4.460 -8.459 1.948 1.461 C1R OBL 75 OBL O6R O13 O 0 1 N N N -12.793 -13.076 -5.732 -9.671 1.367 0.933 O6R OBL 76 OBL C4R C51 C 0 1 N N R -12.785 -12.085 -6.782 -9.259 0.132 0.307 C4R OBL 77 OBL C5R C52 C 0 1 N N N -11.476 -12.180 -7.530 -10.452 -0.816 0.163 C5R OBL 78 OBL O8R O14 O 0 1 N N N -11.446 -11.298 -8.645 -11.355 -0.299 -0.817 O8R OBL 79 OBL N1B N12 N 0 1 Y N N -14.138 -12.625 -3.882 -7.693 2.590 0.390 N1B OBL 80 OBL C8B C53 C 0 1 Y N N -14.482 -12.422 -2.556 -6.668 3.504 0.550 C8B OBL 81 OBL C2B C54 C 0 1 Y N N -15.265 -13.089 -4.504 -7.854 2.394 -0.946 C2B OBL 82 OBL N3B N13 N 0 1 Y N N -16.300 -13.201 -3.708 -7.007 3.124 -1.611 N3B OBL 83 OBL C9B C55 C 0 1 Y N N -15.827 -12.779 -2.468 -6.241 3.837 -0.746 C9B OBL 84 OBL C4B C56 C 0 1 Y N N -16.485 -12.663 -1.247 -5.200 4.754 -0.914 C4B OBL 85 OBL C5B C57 C 0 1 Y N N -15.807 -12.176 -0.132 -4.602 5.322 0.193 C5B OBL 86 OBL C6B C58 C 0 1 Y N N -14.439 -11.813 -0.241 -5.031 4.986 1.475 C6B OBL 87 OBL C7B C59 C 0 1 Y N N -13.777 -11.954 -1.460 -6.056 4.083 1.653 C7B OBL 88 OBL C5M C60 C 0 1 N N N -15.767 -11.337 2.111 -3.014 6.765 1.218 C5M OBL 89 OBL O5M O15 O 0 1 N N N -16.452 -12.038 1.071 -3.589 6.214 0.032 O5M OBL 90 OBL H1 H1 H 0 1 N N N -3.114 -11.626 -10.152 6.792 2.500 -1.531 H1 OBL 91 OBL H2 H2 H 0 1 N N N -5.085 -10.554 -11.291 3.782 4.166 -1.314 H2 OBL 92 OBL H3 H3 H 0 1 N N N -8.705 -11.160 -14.202 -0.111 2.256 -3.119 H3 OBL 93 OBL H4 H4 H 0 1 N N N -11.345 -15.736 -9.690 1.285 -3.643 -0.697 H4 OBL 94 OBL H5 H5 H 0 1 N N N -6.210 -18.074 -7.922 4.718 -2.348 3.388 H5 OBL 95 OBL H6 H6 H 0 1 N N N -8.932 -16.937 -11.091 4.165 -2.750 -0.755 H6 OBL 96 OBL H7 H7 H 0 1 N N N -7.098 -18.089 -10.209 3.989 -4.540 0.544 H7 OBL 97 OBL H8 H8 H 0 1 N N N -8.803 -18.651 -10.267 5.127 -3.183 0.730 H8 OBL 98 OBL H9 H9 H 0 1 N N N -9.541 -17.401 -6.698 1.405 -3.205 2.848 H9 OBL 99 OBL H10 H10 H 0 1 N N N -10.261 -18.342 -8.048 1.809 -4.523 1.721 H10 OBL 100 OBL H11 H11 H 0 1 N N N -8.960 -19.065 -7.042 2.645 -4.405 3.288 H11 OBL 101 OBL H12 H12 H 0 1 N N N -9.012 -15.286 -7.120 0.908 -1.529 1.856 H12 OBL 102 OBL H13 H13 H 0 1 N N N -9.529 -14.269 -8.507 0.774 -1.260 0.102 H13 OBL 103 OBL H14 H14 H 0 1 N N N -10.513 -15.690 -8.019 0.699 -2.913 0.757 H14 OBL 104 OBL H15 H15 H 0 1 N N N -7.210 -21.829 -9.956 6.426 -5.502 1.172 H15 OBL 105 OBL H16 H16 H 0 1 N N N -7.763 -20.648 -11.096 6.580 -5.856 2.807 H16 OBL 106 OBL H17 H17 H 0 1 N N N -6.334 -16.092 -6.019 1.946 -1.045 3.322 H17 OBL 107 OBL H18 H18 H 0 1 N N N -8.045 -16.638 -6.034 2.409 -2.386 4.398 H18 OBL 108 OBL H19 H19 H 0 1 N N N -7.230 -18.995 -5.706 4.183 -0.970 5.397 H19 OBL 109 OBL H20 H20 H 0 1 N N N -5.564 -18.347 -5.530 3.720 0.370 4.321 H20 OBL 110 OBL H21 H21 H 0 1 N N N -6.110 -18.176 -2.100 3.473 1.161 6.886 H21 OBL 111 OBL H22 H22 H 0 1 N N N -5.211 -18.843 -3.422 1.891 1.061 7.443 H22 OBL 112 OBL H23 H23 H 0 1 N N N -4.689 -17.222 -7.333 6.406 -0.983 3.385 H23 OBL 113 OBL H24 H24 H 0 1 N N N -3.302 -16.764 -8.378 7.396 0.135 2.416 H24 OBL 114 OBL H25 H25 H 0 1 N N N -3.714 -15.765 -6.943 6.256 0.774 3.625 H25 OBL 115 OBL H26 H26 H 0 1 N N N -2.973 -13.514 -7.239 7.183 2.125 2.660 H26 OBL 116 OBL H27 H27 H 0 1 N N N -2.014 -14.792 -8.059 7.630 3.511 1.636 H27 OBL 117 OBL H28 H28 H 0 1 N N N -1.573 -13.064 -8.270 5.927 3.242 2.076 H28 OBL 118 OBL H29 H29 H 0 1 N N N -1.859 -13.239 -10.884 8.771 1.841 0.055 H29 OBL 119 OBL H30 H30 H 0 1 N N N -3.330 -14.063 -11.504 8.242 0.500 1.098 H30 OBL 120 OBL H31 H31 H 0 1 N N N -0.029 -16.152 -10.973 9.594 -0.542 -0.958 H31 OBL 121 OBL H32 H32 H 0 1 N N N -0.151 -14.436 -11.169 8.598 -1.078 -2.200 H32 OBL 122 OBL H33 H33 H 0 1 N N N -4.555 -12.386 -7.548 5.687 4.536 0.467 H33 OBL 123 OBL H34 H34 H 0 1 N N N -3.123 -11.320 -7.747 7.408 4.452 0.022 H34 OBL 124 OBL H35 H35 H 0 1 N N N -4.386 -9.496 -8.351 6.751 4.734 -2.386 H35 OBL 125 OBL H36 H36 H 0 1 N N N -5.743 -10.498 -8.970 5.062 4.948 -1.865 H36 OBL 126 OBL H37 H37 H 0 1 N N N -5.540 -9.334 -5.048 5.885 7.170 -3.149 H37 OBL 127 OBL H38 H38 H 0 1 N N N -4.174 -9.178 -6.101 6.365 8.386 -2.093 H38 OBL 128 OBL H39 H39 H 0 1 N N N -5.510 -9.820 -13.504 1.613 3.894 -3.524 H39 OBL 129 OBL H40 H40 H 0 1 N N N -6.363 -11.116 -14.409 0.245 4.791 -2.822 H40 OBL 130 OBL H41 H41 H 0 1 N N N -6.954 -9.422 -14.496 1.901 5.102 -2.249 H41 OBL 131 OBL H42 H42 H 0 1 N N N -8.060 -9.344 -10.875 1.129 4.598 0.134 H42 OBL 132 OBL H43 H43 H 0 1 N N N -6.392 -8.948 -11.410 -0.511 4.298 -0.490 H43 OBL 133 OBL H44 H44 H 0 1 N N N -7.802 -8.323 -12.331 0.318 3.050 0.470 H44 OBL 134 OBL H45 H45 H 0 1 N N N -9.517 -8.921 -12.983 -0.795 1.686 -0.190 H45 OBL 135 OBL H46 H46 H 0 1 N N N -10.658 -10.074 -13.755 -1.660 2.851 -1.220 H46 OBL 136 OBL H47 H47 H 0 1 N N N -10.903 -11.109 -11.397 -2.316 1.065 -2.761 H47 OBL 137 OBL H48 H48 H 0 1 N N N -10.115 -9.607 -10.804 -1.353 -0.119 -1.845 H48 OBL 138 OBL H49 H49 H 0 1 N N N -13.617 -8.807 -10.485 -3.820 -1.058 -1.852 H49 OBL 139 OBL H50 H50 H 0 1 N N N -12.338 -9.656 -9.683 -4.648 -0.700 -0.435 H50 OBL 140 OBL H51 H51 H 0 1 N N N -11.881 -13.640 -13.439 -0.559 0.492 -3.839 H51 OBL 141 OBL H52 H52 H 0 1 N N N -11.594 -11.883 -13.199 0.439 -0.738 -4.652 H52 OBL 142 OBL H53 H53 H 0 1 N N N -10.727 -12.765 -14.502 -0.751 -1.227 -3.422 H53 OBL 143 OBL H54 H54 H 0 1 N N N -11.964 -16.983 -13.168 3.819 -3.020 -3.441 H54 OBL 144 OBL H55 H55 H 0 1 N N N -11.213 -15.569 -13.981 2.758 -4.359 -3.943 H55 OBL 145 OBL H56 H56 H 0 1 N N N -10.181 -16.774 -13.139 2.589 -2.757 -4.700 H56 OBL 146 OBL H57 H57 H 0 1 N N N -12.981 -14.317 -12.529 0.059 -2.657 -3.946 H57 OBL 147 OBL H58 H58 H 0 1 N N N -13.393 -15.761 -11.543 0.378 -4.328 -3.424 H58 OBL 148 OBL H59 H59 H 0 1 N N N -12.819 -14.623 -9.490 -0.172 -3.619 -1.061 H59 OBL 149 OBL H60 H60 H 0 1 N N N -12.089 -13.247 -10.383 -0.660 -2.033 -1.705 H60 OBL 150 OBL H61 H61 H 0 1 N N N -13.428 -11.611 -9.817 -2.714 -3.408 -0.445 H61 OBL 151 OBL H62 H62 H 0 1 N N N -11.358 -18.148 -11.532 3.725 -4.714 -2.204 H62 OBL 152 OBL H63 H63 H 0 1 N N N -10.819 -18.298 -9.825 3.294 -5.183 -0.542 H63 OBL 153 OBL H64 H64 H 0 1 N N N -14.713 -18.346 -10.669 3.360 -7.207 -2.559 H64 OBL 154 OBL H65 H65 H 0 1 N N N -13.428 -18.666 -11.785 1.787 -7.694 -2.891 H65 OBL 155 OBL H66 H66 H 0 1 N N N -15.281 -10.366 -10.845 -4.612 -3.943 -2.489 H66 OBL 156 OBL H67 H67 H 0 1 N N N -16.283 -11.843 -10.642 -3.949 -5.481 -1.884 H67 OBL 157 OBL H68 H68 H 0 1 N N N -16.943 -10.225 -8.900 -5.878 -5.071 -0.540 H68 OBL 158 OBL H69 H69 H 0 1 N N N -16.044 -11.557 -8.096 -4.499 -4.592 0.479 H69 OBL 159 OBL H70 H70 H 0 1 N N N -16.650 -8.185 -6.098 -5.334 -2.241 2.418 H70 OBL 160 OBL H71 H71 H 0 1 N N N -12.446 -9.958 -6.591 -8.675 -1.179 1.950 H71 OBL 161 OBL H72 H72 H 0 1 N N N -11.285 -10.924 -4.759 -7.872 0.649 3.111 H72 OBL 162 OBL H73 H73 H 0 1 N N N -12.533 -10.241 -2.901 -5.880 1.671 2.276 H73 OBL 163 OBL H74 H74 H 0 1 N N N -12.062 -12.921 -3.803 -8.692 2.669 2.245 H74 OBL 164 OBL H75 H75 H 0 1 N N N -13.617 -12.261 -7.479 -8.812 0.331 -0.667 H75 OBL 165 OBL H76 H76 H 0 1 N N N -11.343 -13.212 -7.887 -10.099 -1.798 -0.151 H76 OBL 166 OBL H77 H77 H 0 1 N N N -10.654 -11.920 -6.846 -10.965 -0.902 1.120 H77 OBL 167 OBL H78 H78 H 0 1 N N N -10.612 -11.381 -9.093 -12.137 -0.850 -0.961 H78 OBL 168 OBL H79 H79 H 0 1 N N N -15.298 -13.340 -5.554 -8.580 1.729 -1.390 H79 OBL 169 OBL H80 H80 H 0 1 N N N -17.523 -12.951 -1.164 -4.863 5.017 -1.906 H80 OBL 170 OBL H81 H81 H 0 1 N N N -13.912 -11.428 0.619 -4.556 5.436 2.334 H81 OBL 171 OBL H82 H82 H 0 1 N N N -12.730 -11.702 -1.548 -6.385 3.828 2.650 H82 OBL 172 OBL H83 H83 H 0 1 N N N -16.400 -11.304 3.010 -3.782 7.293 1.783 H83 OBL 173 OBL H84 H84 H 0 1 N N N -14.825 -11.856 2.344 -2.602 5.961 1.829 H84 OBL 174 OBL H85 H85 H 0 1 N N N -15.548 -10.311 1.779 -2.219 7.459 0.948 H85 OBL 175 # 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 OBL C46 C12 SING N N 1 OBL C53 C15 SING N N 2 OBL C13 C48 SING N N 3 OBL C13 C12 SING N N 4 OBL C13 C14 SING N N 5 OBL C54 C17 SING N N 6 OBL C48 C49 SING N N 7 OBL O51 C50 DOUB N N 8 OBL C12 C11 SING N N 9 OBL C12 C47 SING N N 10 OBL C15 C14 DOUB N N 11 OBL C15 C16 SING N N 12 OBL C14 N23 SING N N 13 OBL C17 C16 SING N N 14 OBL C17 C55 SING N N 15 OBL C17 C18 SING N N 16 OBL C11 N23 DOUB N N 17 OBL C11 C10 SING N N 18 OBL C16 N24 DOUB N N 19 OBL C50 C49 SING N N 20 OBL C50 N52 SING N N 21 OBL N23 CO SING N N 22 OBL C55 C56 SING N N 23 OBL C10 C9 DOUB N N 24 OBL N24 CO SING N N 25 OBL N24 C19 SING N N 26 OBL N40 C38 SING N N 27 OBL N62 C61 SING N N 28 OBL O58 C57 DOUB N N 29 OBL C37 C38 SING N N 30 OBL C37 C7 SING N N 31 OBL C38 O39 DOUB N N 32 OBL CO N22 SING N N 33 OBL CO N21 SING N N 34 OBL C18 C60 SING N N 35 OBL C18 C19 SING N N 36 OBL C60 C61 SING N N 37 OBL C57 C56 SING N N 38 OBL C57 N59 SING N N 39 OBL C19 C1 SING N N 40 OBL C9 N22 SING N N 41 OBL C9 C8 SING N N 42 OBL C1P N59 SING N N 43 OBL C1P C2P SING N N 44 OBL N29 C27 SING N N 45 OBL C61 O63 DOUB N N 46 OBL N22 C6 DOUB N N 47 OBL C26 C27 SING N N 48 OBL C26 C2 SING N N 49 OBL C8 C7 SING N N 50 OBL C8 C41 SING N N 51 OBL C7 C6 SING N N 52 OBL C7 C36 SING N N 53 OBL C6 C5 SING N N 54 OBL N21 C1 SING N N 55 OBL N21 C4 SING N N 56 OBL C27 O28 DOUB N N 57 OBL C1 C2 SING N N 58 OBL C1 C20 SING N N 59 OBL C2P O3 SING N N 60 OBL O8R C5R SING N N 61 OBL C5 C4 DOUB N N 62 OBL C5 C35 SING N N 63 OBL C4 C3 SING N N 64 OBL C2 C3 SING N N 65 OBL C2 C25 SING N N 66 OBL O3 P SING N N 67 OBL C41 C42 SING N N 68 OBL C42 C43 SING N N 69 OBL C3 C30 SING N N 70 OBL C5R C4R SING N N 71 OBL C43 O44 DOUB N N 72 OBL C43 N45 SING N N 73 OBL P O5 DOUB N N 74 OBL P O4 SING N N 75 OBL P O2 SING N N 76 OBL C4R C3R SING N N 77 OBL C4R O6R SING N N 78 OBL C30 C31 SING N N 79 OBL C3R O2 SING N N 80 OBL C3R C2R SING N N 81 OBL O6R C1R SING N N 82 OBL C31 C32 SING N N 83 OBL C2R C1R SING N N 84 OBL C2R O7R SING N N 85 OBL C2B N1B SING Y N 86 OBL C2B N3B DOUB Y N 87 OBL C1R N1B SING N N 88 OBL C32 O34 DOUB N N 89 OBL C32 N33 SING N N 90 OBL N1B C8B SING Y N 91 OBL N3B C9B SING Y N 92 OBL C8B C9B DOUB Y N 93 OBL C8B C7B SING Y N 94 OBL C9B C4B SING Y N 95 OBL C7B C6B DOUB Y N 96 OBL C4B C5B DOUB Y N 97 OBL C6B C5B SING Y N 98 OBL C5B O5M SING N N 99 OBL O5M C5M SING N N 100 OBL C8 H1 SING N N 101 OBL C10 H2 SING N N 102 OBL C13 H3 SING N N 103 OBL C18 H4 SING N N 104 OBL C3 H5 SING N N 105 OBL C19 H6 SING N N 106 OBL C26 H7 SING N N 107 OBL C26 H8 SING N N 108 OBL C25 H9 SING N N 109 OBL C25 H10 SING N N 110 OBL C25 H11 SING N N 111 OBL C20 H12 SING N N 112 OBL C20 H13 SING N N 113 OBL C20 H14 SING N N 114 OBL N29 H15 SING N N 115 OBL N29 H16 SING N N 116 OBL C30 H17 SING N N 117 OBL C30 H18 SING N N 118 OBL C31 H19 SING N N 119 OBL C31 H20 SING N N 120 OBL N33 H21 SING N N 121 OBL N33 H22 SING N N 122 OBL C35 H23 SING N N 123 OBL C35 H24 SING N N 124 OBL C35 H25 SING N N 125 OBL C36 H26 SING N N 126 OBL C36 H27 SING N N 127 OBL C36 H28 SING N N 128 OBL C37 H29 SING N N 129 OBL C37 H30 SING N N 130 OBL N40 H31 SING N N 131 OBL N40 H32 SING N N 132 OBL C41 H33 SING N N 133 OBL C41 H34 SING N N 134 OBL C42 H35 SING N N 135 OBL C42 H36 SING N N 136 OBL N45 H37 SING N N 137 OBL N45 H38 SING N N 138 OBL C46 H39 SING N N 139 OBL C46 H40 SING N N 140 OBL C46 H41 SING N N 141 OBL C47 H42 SING N N 142 OBL C47 H43 SING N N 143 OBL C47 H44 SING N N 144 OBL C48 H45 SING N N 145 OBL C48 H46 SING N N 146 OBL C49 H47 SING N N 147 OBL C49 H48 SING N N 148 OBL N52 H49 SING N N 149 OBL N52 H50 SING N N 150 OBL C53 H51 SING N N 151 OBL C53 H52 SING N N 152 OBL C53 H53 SING N N 153 OBL C54 H54 SING N N 154 OBL C54 H55 SING N N 155 OBL C54 H56 SING N N 156 OBL C55 H57 SING N N 157 OBL C55 H58 SING N N 158 OBL C56 H59 SING N N 159 OBL C56 H60 SING N N 160 OBL N59 H61 SING N N 161 OBL C60 H62 SING N N 162 OBL C60 H63 SING N N 163 OBL N62 H64 SING N N 164 OBL N62 H65 SING N N 165 OBL C1P H66 SING N N 166 OBL C1P H67 SING N N 167 OBL C2P H68 SING N N 168 OBL C2P H69 SING N N 169 OBL O4 H70 SING N N 170 OBL C3R H71 SING N N 171 OBL C2R H72 SING N N 172 OBL O7R H73 SING N N 173 OBL C1R H74 SING N N 174 OBL C4R H75 SING N N 175 OBL C5R H76 SING N N 176 OBL C5R H77 SING N N 177 OBL O8R H78 SING N N 178 OBL C2B H79 SING N N 179 OBL C4B H80 SING N N 180 OBL C6B H81 SING N N 181 OBL C7B H82 SING N N 182 OBL C5M H83 SING N N 183 OBL C5M H84 SING N N 184 OBL C5M H85 SING N N 185 # 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 OBL InChI InChI 1.03 ;InChI=1S/C60H86N13O15P.Co/c1-29-48-33(12-16-42(62)76)56(3,4)40(70-48)24-36-32(11-15-41(61)75)58(6,25-45(65)79)53(69-36)30(2)49-34(13-17-43(63)77)59(7,26-46(66)80)60(8,72-49)54-35(23-44(64)78)57(5,52(29)71-54)19-18-47(81)67-20-21-86-89(83,84)88-51-39(27-74)87-55(50(51)82)73-28-68-37-22-31(85-9)10-14-38(37)73;/h10,14,22,24,28,32-35,39,50-51,54-55,74,82H,11-13,15-21,23,25-27H2,1-9H3,(H15,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,83,84);/q;+4/p-1/t32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;/m1./s1 ; OBL InChIKey InChI 1.03 JRWPLQQCQBEBIM-VOTWPXDDSA-M OBL SMILES_CANONICAL CACTVS 3.385 ;COc1ccc2n(cnc2c1)[C@H]3O[C@H](CO)[C@@H](O[P](O)(=O)OCCNC(=O)CC[C@]4(C)[C@@H](CC(N)=O)[C@H]5[N@@+]6=C4C(=C7[C@@H](CCC(N)=O)C(C)(C)C8=[N@+]7[Co]69[N@@]%10C(=C(C)C%11=[N@+]9C(=C8)[C@@H](CCC(N)=O)[C@]%11(C)CC(N)=O)[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]5%10C)C)[C@H]3O ; OBL SMILES CACTVS 3.385 "COc1ccc2n(cnc2c1)[CH]3O[CH](CO)[CH](O[P](O)(=O)OCCNC(=O)CC[C]4(C)[CH](CC(N)=O)[CH]5[N+]6=C4C(=C7[CH](CCC(N)=O)C(C)(C)C8=[N+]7[Co]69[N]%10C(=C(C)C%11=[N+]9C(=C8)[CH](CCC(N)=O)[C]%11(C)CC(N)=O)[CH](CCC(N)=O)[C](C)(CC(N)=O)[C]5%10C)C)[CH]3O" OBL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=C2[C@H]([C@]([C@]3(N2[Co]45[N+]6=C(C(=C7[N+]4=C(C=C8[N+]5=C1[C@@]([C@@H]8CCC(=O)N)(C)CC(=O)N)C([C@@H]7CCC(=O)N)(C)C)C)[C@]([C@H]([C@H]36)CC(=O)N)(C)CCC(=O)NCCOP(=O)(O)O[C@@H]9[C@H](O[C@@H]([C@@H]9O)n1cnc2c1ccc(c2)OC)CO)C)(C)CC(=O)N)CCC(=O)N" OBL SMILES "OpenEye OEToolkits" 2.0.6 "CC1=C2C(C(C3(N2[Co]45[N+]6=C(C(=C7[N+]4=C(C=C8[N+]5=C1C(C8CCC(=O)N)(C)CC(=O)N)C(C7CCC(=O)N)(C)C)C)C(C(C36)CC(=O)N)(C)CCC(=O)NCCOP(=O)(O)OC9C(OC(C9O)n1cnc2c1ccc(c2)OC)CO)C)(C)CC(=O)N)CCC(=O)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 OBL "Create component" 2016-11-07 EBI OBL "Initial release" 2017-07-12 RCSB #