data_B1M
# 
_chem_comp.id                                    B1M 
_chem_comp.name                                  CO-5-METHOXYBENZIMIDAZOLYLCOBAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C61 H86 Co N13 O15 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "FACTOR IIIM" 
_chem_comp.pdbx_formal_charge                    3 
_chem_comp.pdbx_initial_date                     2005-01-07 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        1331.321 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     B1M 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        1Y80 
_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 
B1M CO   CO   CO 0  0 N N N 23.238 2.207  46.931 -4.480  -0.061 0.045  CO   B1M 1   
B1M N21  N21  N  1  1 N N N 21.545 1.507  47.126 -4.206  0.799  1.550  N21  B1M 2   
B1M N22  N22  N  1  1 N N N 23.023 3.295  48.463 -5.263  1.307  -0.835 N22  B1M 3   
B1M N23  N23  N  1  1 N N N 24.984 2.806  46.581 -5.186  -1.436 -0.790 N23  B1M 4   
B1M N24  N24  N  1  1 N N N 23.359 0.861  45.629 -2.766  -0.640 -0.025 N24  B1M 5   
B1M C1   C1   C  0  1 N N R 21.065 0.617  46.085 -3.056  0.177  2.160  C1   B1M 6   
B1M C20  C20  C  0  1 N N N 20.497 1.462  44.965 -3.459  -1.008 3.040  C20  B1M 7   
B1M C2   C2   C  0  1 N N S 20.032 -0.291 46.831 -2.440  1.329  2.988  C2   B1M 8   
B1M C25  C25  C  0  1 N N N 18.927 -0.882 45.928 -1.905  0.821  4.328  C25  B1M 9   
B1M C26  C26  C  0  1 N N N 20.697 -1.428 47.674 -1.346  2.052  2.199  C26  B1M 10  
B1M C27  C27  C  0  1 N N N 19.674 -2.404 48.302 -0.841  3.224  3.000  C27  B1M 11  
B1M O28  O28  O  0  1 N N N 19.568 -3.543 47.877 -1.380  3.523  4.045  O28  B1M 12  
B1M N29  N29  N  0  1 N N N 18.901 -2.000 49.301 0.210   3.941  2.555  N29  B1M 13  
B1M C3   C3   C  0  1 N N S 19.505 0.742  47.862 -3.692  2.247  3.193  C3   B1M 14  
B1M C30  C30  C  0  1 N N N 18.251 1.565  47.509 -4.514  1.789  4.399  C30  B1M 15  
B1M C31  C31  C  0  1 N N N 16.970 0.835  47.901 -5.655  2.778  4.644  C31  B1M 16  
B1M C32  C32  C  0  1 N N N 15.775 1.585  47.385 -6.465  2.326  5.832  C32  B1M 17  
B1M O34  O34  O  0  1 N N N 15.018 1.077  46.555 -6.159  1.313  6.425  O34  B1M 18  
B1M N33  N33  N  0  1 N N N 15.632 2.789  47.875 -7.529  3.048  6.236  N33  B1M 19  
B1M C4   C4   C  0  1 N N N 20.713 1.618  48.073 -4.448  2.034  1.913  C4   B1M 20  
B1M C5   C5   C  0  1 N N N 20.917 2.442  49.256 -5.081  2.896  0.993  C5   B1M 21  
B1M C35  C35  C  0  1 N N N 19.828 2.412  50.333 -5.499  4.267  1.456  C35  B1M 22  
B1M C6   C6   C  0  1 N N N 22.027 3.201  49.396 -5.333  2.533  -0.314 C6   B1M 23  
B1M C7   C7   C  0  1 N N S 22.401 4.031  50.657 -5.894  3.412  -1.414 C7   B1M 24  
B1M C36  C36  C  0  1 N N N 21.257 4.758  51.399 -7.144  4.152  -0.932 C36  B1M 25  
B1M C37  C37  C  0  1 N N N 23.139 3.057  51.616 -4.837  4.403  -1.906 C37  B1M 26  
B1M C38  C38  C  0  1 N N N 23.558 3.717  52.927 -3.640  3.647  -2.422 C38  B1M 27  
B1M O39  O39  O  0  1 N N N 22.788 3.766  53.846 -3.599  2.438  -2.325 O39  B1M 28  
B1M N40  N40  N  0  1 N N N 24.777 4.230  53.002 -2.616  4.313  -2.990 N40  B1M 29  
B1M C8   C8   C  0  1 N N S 23.365 5.003  50.002 -6.256  2.389  -2.530 C8   B1M 30  
B1M C41  C41  C  0  1 N N N 22.715 6.300  49.507 -7.694  2.596  -3.010 C41  B1M 31  
B1M C42  C42  C  0  1 N N N 23.651 7.334  48.891 -7.945  1.737  -4.251 C42  B1M 32  
B1M C43  C43  C  0  1 N N N 22.739 8.406  48.313 -9.318  2.033  -4.798 C43  B1M 33  
B1M O44  O44  O  0  1 N N N 22.453 9.447  48.925 -10.026 2.851  -4.249 O44  B1M 34  
B1M N45  N45  N  0  1 N N N 22.237 8.146  47.128 -9.759  1.389  -5.897 N45  B1M 35  
B1M C9   C9   C  0  1 N N N 23.838 4.194  48.840 -6.109  1.061  -1.817 C9   B1M 36  
B1M C10  C10  C  0  1 N N N 25.154 4.412  48.298 -6.711  -0.174 -2.086 C10  B1M 37  
B1M C11  C11  C  0  1 N N N 25.642 3.749  47.274 -6.317  -1.357 -1.497 C11  B1M 38  
B1M C12  C12  C  0  1 N N N 27.021 4.052  46.717 -6.814  -2.775 -1.563 C12  B1M 39  
B1M C46  C46  C  0  1 N N N 27.292 5.574  46.695 -7.665  -3.120 -0.339 C46  B1M 40  
B1M C47  C47  C  0  1 N N N 28.039 3.331  47.566 -7.587  -3.030 -2.858 C47  B1M 41  
B1M C13  C13  C  0  1 N N S 26.940 3.352  45.369 -5.462  -3.556 -1.549 C13  B1M 42  
B1M C48  C48  C  0  1 N N N 26.809 4.263  44.138 -5.493  -4.674 -0.505 C48  B1M 43  
B1M C49  C49  C  0  1 N N N 28.163 4.552  43.491 -4.219  -5.513 -0.619 C49  B1M 44  
B1M C50  C50  C  0  1 N N N 27.948 5.476  42.308 -4.312  -6.697 0.309  C50  B1M 45  
B1M O51  O51  O  0  1 N N N 27.024 5.288  41.523 -5.300  -6.853 0.994  O51  B1M 46  
B1M N52  N52  N  0  1 N N N 28.817 6.492  42.192 -3.298  -7.581 0.377  N52  B1M 47  
B1M C14  C14  C  0  1 N N N 25.724 2.464  45.537 -4.457  -2.480 -1.164 C14  B1M 48  
B1M C15  C15  C  0  1 N N N 25.456 1.361  44.608 -3.053  -2.559 -1.274 C15  B1M 49  
B1M C53  C53  C  0  1 N N N 26.459 1.108  43.466 -2.463  -3.755 -1.977 C53  B1M 50  
B1M C16  C16  C  0  1 N N N 24.352 0.573  44.765 -2.195  -1.616 -0.781 C16  B1M 51  
B1M C17  C17  C  0  1 N N R 24.056 -0.769 44.048 -0.732  -1.422 -0.589 C17  B1M 52  
B1M C54  C54  C  0  1 N N N 24.973 -1.804 44.728 -0.150  -0.523 -1.681 C54  B1M 53  
B1M C55  C55  C  0  1 N N N 24.248 -0.809 42.495 -0.002  -2.766 -0.541 C55  B1M 54  
B1M C56  C56  C  0  1 N N N 23.596 0.327  41.670 1.453   -2.541 -0.125 C56  B1M 55  
B1M C57  C57  C  0  1 N N N 24.151 0.267  40.258 2.141   -3.872 0.035  C57  B1M 56  
B1M O58  O58  O  0  1 N N N 25.113 0.964  39.964 1.528   -4.899 -0.165 O58  B1M 57  
B1M N59  N59  N  0  1 N N N 23.586 -0.614 39.432 3.438   -3.921 0.399  N59  B1M 58  
B1M C18  C18  C  0  1 N N R 22.553 -0.992 44.384 -0.694  -0.712 0.802  C18  B1M 59  
B1M C60  C60  C  0  1 N N N 22.122 -2.459 44.659 0.247   0.494  0.765  C60  B1M 60  
B1M C61  C61  C  0  1 N N N 22.214 -3.319 43.383 -0.459  1.663  0.128  C61  B1M 61  
B1M O63  O63  O  0  1 N N N 23.137 -4.106 43.190 -1.598  1.539  -0.269 O63  B1M 62  
B1M N62  N62  N  0  1 N N N 21.243 -3.177 42.496 0.175   2.845  0.001  N62  B1M 63  
B1M C19  C19  C  0  1 N N N 22.337 0.089  45.454 -2.134  -0.266 1.015  C19  B1M 64  
B1M C1P  C1P  C  0  1 N N N 24.093 -0.893 38.078 4.107   -5.215 0.554  C1P  B1M 65  
B1M C2P  C2P  C  0  1 N N R 23.571 0.086  37.059 5.562   -4.990 0.970  C2P  B1M 66  
B1M C3P  C3P  C  0  1 N N N 24.177 -0.212 35.682 6.261   -6.341 1.132  C3P  B1M 67  
B1M O3   O3   O  0  1 N N N 22.139 -0.051 37.006 6.232   -4.225 -0.034 O3   B1M 68  
B1M O4   O4   O  0  1 N N N 21.746 2.259  38.008 5.555   -2.161 1.352  O4   B1M 69  
B1M O5   O5   O  -1 1 N N N 19.796 0.650  37.585 7.808   -3.227 1.742  O5   B1M 70  
B1M P    P    P  0  1 N N N 21.129 1.184  37.169 6.747   -2.875 0.676  P    B1M 71  
B1M O2   O2   O  0  1 N N N 20.984 1.806  35.690 7.399   -1.902 -0.429 O2   B1M 72  
B1M C3R  C3R  C  0  1 N N S 20.397 1.159  34.563 7.727   -0.681 0.238  C3R  B1M 73  
B1M C2R  C2R  C  0  1 N N R 18.877 1.322  34.529 9.215   -0.296 0.004  C2R  B1M 74  
B1M O7R  O7R  O  0  1 N N N 18.270 1.725  35.745 9.646   -0.699 -1.298 O7R  B1M 75  
B1M C1R  C1R  C  0  1 N N S 18.633 2.354  33.443 9.176   1.243  0.121  C1R  B1M 76  
B1M O6R  O6R  O  0  1 N N N 19.709 2.133  32.533 7.827   1.662  -0.115 O6R  B1M 77  
B1M C4R  C4R  C  0  1 N N R 20.885 1.861  33.284 7.004   0.524  -0.416 C4R  B1M 78  
B1M C5R  C5R  C  0  1 N N N 21.905 1.082  32.433 5.610   0.701  0.190  C5R  B1M 79  
B1M O8R  O8R  O  0  1 N N N 21.272 0.133  31.564 4.942   1.783  -0.461 O8R  B1M 80  
B1M N1B  N1B  N  0  1 Y N N 18.708 3.802  33.860 10.064  1.840  -0.879 N1B  B1M 81  
B1M C8B  C8B  C  0  1 Y N N 18.205 4.790  33.101 11.423  2.055  -0.743 C8B  B1M 82  
B1M C2B  C2B  C  0  1 Y N N 19.308 4.368  34.940 9.706   2.286  -2.112 C2B  B1M 83  
B1M N3B  N3B  N  0  1 Y N N 19.166 5.725  34.919 10.746  2.756  -2.738 N3B  B1M 84  
B1M C9B  C9B  C  0  1 Y N N 18.489 6.055  33.790 11.844  2.644  -1.947 C9B  B1M 85  
B1M C4B  C4B  C  0  1 Y N N 18.047 7.251  33.215 13.188  2.988  -2.113 C4B  B1M 86  
B1M C5B  C5B  C  0  1 Y N N 17.353 7.229  31.977 14.089  2.737  -1.098 C5B  B1M 87  
B1M C6B  C6B  C  0  1 Y N N 17.083 6.014  31.339 13.665  2.153  0.092  C6B  B1M 88  
B1M C7B  C7B  C  0  1 Y N N 17.504 4.805  31.898 12.341  1.814  0.270  C7B  B1M 89  
B1M O5M  O5M  O  0  1 N N N 16.908 8.381  31.373 15.399  3.066  -1.260 O5M  B1M 90  
B1M C5O  C5O  C  0  1 N N N 17.224 9.647  31.932 16.070  2.695  -0.054 C5O  B1M 91  
B1M H201 1H20 H  0  0 N N N 21.225 2.216  44.584 -3.957  -1.761 2.429  H201 B1M 92  
B1M H202 2H20 H  0  0 N N N 20.128 0.778  44.165 -2.569  -1.441 3.497  H202 B1M 93  
B1M H203 3H20 H  0  0 N N N 19.714 2.173  45.318 -4.138  -0.666 3.821  H203 B1M 94  
B1M H251 1H25 H  0  0 N N N 19.380 -1.433 45.071 -1.052  0.165  4.154  H251 B1M 95  
B1M H252 2H25 H  0  0 N N N 18.191 -1.529 46.460 -1.593  1.668  4.940  H252 B1M 96  
B1M H253 3H25 H  0  0 N N N 18.401 -0.068 45.376 -2.689  0.268  4.846  H253 B1M 97  
B1M H261 1H26 H  0  0 N N N 21.368 -1.001 48.456 -0.523  1.364  2.005  H261 B1M 98  
B1M H262 2H26 H  0  0 N N N 21.451 -1.981 47.067 -1.754  2.407  1.253  H262 B1M 99  
B1M H291 1H29 H  0  0 N N N 18.227 -2.643 49.715 0.705   3.645  1.776  H291 B1M 100 
B1M H292 2H29 H  0  0 N N N 18.990 -1.048 49.656 0.472   4.754  3.015  H292 B1M 101 
B1M H3   H3   H  0  1 N N N 19.115 0.207  48.759 -3.396  3.291  3.300  H3   B1M 102 
B1M H301 1H30 H  0  0 N N N 18.243 1.852  46.432 -4.926  0.799  4.203  H301 B1M 103 
B1M H302 2H30 H  0  0 N N N 18.293 2.584  47.960 -3.874  1.747  5.280  H302 B1M 104 
B1M H311 1H31 H  0  0 N N N 16.910 0.657  49.000 -5.243  3.767  4.840  H311 B1M 105 
B1M H312 2H31 H  0  0 N N N 16.974 -0.228 47.564 -6.296  2.819  3.763  H312 B1M 106 
B1M H331 1H33 H  0  0 N N N 14.821 3.298  47.525 -7.774  3.858  5.762  H331 B1M 107 
B1M H332 2H33 H  0  0 N N N 16.258 3.209  48.562 -8.050  2.758  7.001  H332 B1M 108 
B1M H351 1H35 H  0  0 N N N 19.646 1.357  50.645 -6.545  4.245  1.761  H351 B1M 109 
B1M H352 2H35 H  0  0 N N N 19.984 3.043  51.239 -4.881  4.569  2.302  H352 B1M 110 
B1M H353 3H35 H  0  0 N N N 18.845 2.666  49.871 -5.373  4.980  0.641  H353 B1M 111 
B1M H361 1H36 H  0  0 N N N 20.464 4.021  51.665 -6.865  4.876  -0.166 H361 B1M 112 
B1M H362 2H36 H  0  0 N N N 21.525 5.353  52.303 -7.605  4.671  -1.772 H362 B1M 113 
B1M H363 3H36 H  0  0 N N N 20.706 5.408  50.680 -7.851  3.436  -0.514 H363 B1M 114 
B1M H371 1H37 H  0  0 N N N 24.014 2.586  51.110 -5.255  5.012  -2.708 H371 B1M 115 
B1M H372 2H37 H  0  0 N N N 22.526 2.145  51.807 -4.532  5.048  -1.082 H372 B1M 116 
B1M H401 1H40 H  0  0 N N N 25.057 4.671  53.878 -2.649  5.279  -3.068 H401 B1M 117 
B1M H402 2H40 H  0  0 N N N 25.432 4.188  52.221 -1.845  3.826  -3.322 H402 B1M 118 
B1M H8   H8   H  0  1 N N N 24.150 5.359  50.710 -5.557  2.461  -3.363 H8   B1M 119 
B1M H411 1H41 H  0  0 N N N 22.131 6.767  50.334 -8.387  2.304  -2.221 H411 B1M 120 
B1M H412 2H41 H  0  0 N N N 21.896 6.060  48.790 -7.847  3.646  -3.258 H412 B1M 121 
B1M H421 1H42 H  0  0 N N N 24.369 6.907  48.152 -7.195  1.965  -5.009 H421 B1M 122 
B1M H422 2H42 H  0  0 N N N 24.415 7.728  49.601 -7.881  0.682  -3.983 H422 B1M 123 
B1M H451 1H45 H  0  0 N N N 21.626 8.865  46.741 -9.193  0.735  -6.336 H451 B1M 124 
B1M H452 2H45 H  0  0 N N N 22.472 7.290  46.625 -10.643 1.580  -6.249 H452 B1M 125 
B1M H10  H10  H  0  1 N N N 25.856 5.159  48.707 -7.527  -0.202 -2.792 H10  B1M 126 
B1M H461 1H46 H  0  0 N N N 27.147 6.031  47.702 -8.538  -2.469 -0.308 H461 B1M 127 
B1M H462 2H46 H  0  0 N N N 28.305 5.797  46.286 -7.988  -4.159 -0.402 H462 B1M 128 
B1M H463 3H46 H  0  0 N N N 26.496 6.124  46.141 -7.074  -2.978 0.566  H463 B1M 129 
B1M H471 1H47 H  0  0 N N N 27.837 2.237  47.644 -6.942  -2.825 -3.713 H471 B1M 130 
B1M H472 2H47 H  0  0 N N N 29.052 3.554  47.157 -7.912  -4.070 -2.889 H472 B1M 131 
B1M H473 3H47 H  0  0 N N N 27.949 3.578  48.650 -8.459  -2.376 -2.896 H473 B1M 132 
B1M H13  H13  H  0  1 N N N 27.893 2.819  45.145 -5.238  -3.958 -2.537 H13  B1M 133 
B1M H481 1H48 H  0  0 N N N 26.271 5.207  44.389 -5.552  -4.238 0.493  H481 B1M 134 
B1M H482 2H48 H  0  0 N N N 26.089 3.842  43.398 -6.363  -5.308 -0.677 H482 B1M 135 
B1M H491 1H49 H  0  0 N N N 28.710 3.621  43.212 -4.106  -5.864 -1.645 H491 B1M 136 
B1M H492 2H49 H  0  0 N N N 28.906 4.955  44.218 -3.357  -4.904 -0.346 H492 B1M 137 
B1M H521 1H52 H  0  0 N N N 28.672 7.114  41.396 -2.507  -7.456 -0.171 H521 B1M 138 
B1M H522 2H52 H  0  0 N N N 29.585 6.648  42.845 -3.358  -8.343 0.975  H522 B1M 139 
B1M H531 1H53 H  0  0 N N N 27.478 0.979  43.899 -1.887  -4.347 -1.266 H531 B1M 140 
B1M H532 2H53 H  0  0 N N N 26.255 0.270  42.760 -3.266  -4.365 -2.391 H532 B1M 141 
B1M H533 3H53 H  0  0 N N N 26.592 2.050  42.884 -1.810  -3.418 -2.782 H533 B1M 142 
B1M H541 1H54 H  0  0 N N N 24.855 -1.850 45.836 -0.085  -1.081 -2.615 H541 B1M 143 
B1M H542 2H54 H  0  0 N N N 24.760 -2.769 44.212 -0.794  0.345  -1.820 H542 B1M 144 
B1M H543 3H54 H  0  0 N N N 26.051 -1.520 44.724 0.846   -0.192 -1.386 H543 B1M 145 
B1M H551 1H55 H  0  0 N N N 23.903 -1.795 42.105 -0.031  -3.230 -1.527 H551 B1M 146 
B1M H552 2H55 H  0  0 N N N 25.336 -0.861 42.258 -0.490  -3.419 0.183  H552 B1M 147 
B1M H561 1H56 H  0  0 N N N 23.726 1.329  42.141 1.481   -2.002 0.822  H561 B1M 148 
B1M H562 2H56 H  0  0 N N N 22.482 0.292  41.696 1.964   -1.957 -0.891 H562 B1M 149 
B1M H59  H59  H  0  1 N N N 22.769 -1.073 39.835 3.928   -3.099 0.558  H59  B1M 150 
B1M H18  H18  H  0  1 N N N 21.844 -0.866 43.533 -0.389  -1.411 1.581  H18  B1M 151 
B1M H601 1H60 H  0  0 N N N 21.105 -2.508 45.113 0.541   0.757  1.782  H601 B1M 152 
B1M H602 2H60 H  0  0 N N N 22.706 -2.907 45.497 1.135   0.245  0.184  H602 B1M 153 
B1M H621 1H62 H  0  0 N N N 21.304 -3.746 41.652 1.115   2.918  0.228  H621 B1M 154 
B1M H622 2H62 H  0  0 N N N 20.477 -2.523 42.656 -0.309  3.623  -0.319 H622 B1M 155 
B1M H1P1 1H1P H  0  0 N N N 23.875 -1.944 37.775 4.079   -5.754 -0.393 H1P1 B1M 156 
B1M H1P2 2H1P H  0  0 N N N 25.207 -0.931 38.065 3.596   -5.798 1.320  H1P2 B1M 157 
B1M H2P  H2P  H  0  1 N N N 23.851 1.127  37.345 5.590   -4.451 1.917  H2P  B1M 158 
B1M H3P1 1H3P H  0  0 N N N 24.006 -1.269 35.371 6.233   -6.880 0.185  H3P1 B1M 159 
B1M H3P2 2H3P H  0  0 N N N 23.791 0.513  34.928 7.298   -6.181 1.428  H3P2 B1M 160 
B1M H3P3 3H3P H  0  0 N N N 25.292 -0.229 35.712 5.750   -6.925 1.898  H3P3 B1M 161 
B1M HOP5 5HOP H  0  0 N N N ?      ?      ?      ?       ?      ?      HOP5 B1M 162 
B1M H3R  H3R  H  0  1 N N N 20.678 0.082  34.630 7.502   -0.745 1.302  H3R  B1M 163 
B1M H2R  H2R  H  0  1 N N N 18.408 0.329  34.338 9.854   -0.730 0.773  H2R  B1M 164 
B1M HOR7 7HOR H  0  0 N N N 17.326 1.826  35.724 10.572  -0.433 -1.380 HOR7 B1M 165 
B1M H1R  H1R  H  0  1 N N N 17.594 2.219  33.062 9.487   1.545  1.121  H1R  B1M 166 
B1M H4R  H4R  H  0  1 N N N 21.455 2.773  33.579 6.932   0.382  -1.494 H4R  B1M 167 
B1M H5R1 1H5R H  0  0 N N N 22.675 0.592  33.074 5.036   -0.215 0.054  H5R1 B1M 168 
B1M H5R2 2H5R H  0  0 N N N 22.566 1.774  31.861 5.701   0.918  1.254  H5R2 B1M 169 
B1M HOR8 8HOR H  0  0 N N N 21.901 -0.348 31.039 4.070   1.861  -0.051 HOR8 B1M 170 
B1M H2B  H2B  H  0  1 N N N 19.838 3.804  35.726 8.704   2.254  -2.515 H2B  B1M 171 
B1M H4B  H4B  H  0  1 N N N 18.244 8.204  33.734 13.521  3.446  -3.033 H4B  B1M 172 
B1M H6B  H6B  H  0  1 N N N 16.532 6.009  30.384 14.378  1.964  0.881  H6B  B1M 173 
B1M H7B  H7B  H  0  1 N N N 17.281 3.854  31.385 12.018  1.361  1.195  H7B  B1M 174 
B1M HO51 1HO5 H  0  0 N N N 18.331 9.715  32.046 15.958  1.623  0.109  HO51 B1M 175 
B1M HO52 2HO5 H  0  0 N N N 16.863 10.581 31.442 17.129  2.942  -0.137 HO52 B1M 176 
B1M HO53 3HO5 H  0  0 N N N 16.889 9.655  32.995 15.635  3.238  0.785  HO53 B1M 177 
# 
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 
B1M CO  N21  SING N N 1   
B1M CO  N22  SING N N 2   
B1M CO  N23  SING N N 3   
B1M CO  N24  SING N N 4   
B1M N21 C1   SING N N 5   
B1M N21 C4   DOUB N N 6   
B1M N22 C6   SING N N 7   
B1M N22 C9   DOUB N N 8   
B1M N23 C11  SING N N 9   
B1M N23 C14  DOUB N N 10  
B1M N24 C16  SING N N 11  
B1M N24 C19  DOUB N N 12  
B1M C1  C20  SING N N 13  
B1M C1  C2   SING N N 14  
B1M C1  C19  SING N N 15  
B1M C20 H201 SING N N 16  
B1M C20 H202 SING N N 17  
B1M C20 H203 SING N N 18  
B1M C2  C25  SING N N 19  
B1M C2  C26  SING N N 20  
B1M C2  C3   SING N N 21  
B1M C25 H251 SING N N 22  
B1M C25 H252 SING N N 23  
B1M C25 H253 SING N N 24  
B1M C26 C27  SING N N 25  
B1M C26 H261 SING N N 26  
B1M C26 H262 SING N N 27  
B1M C27 O28  DOUB N N 28  
B1M C27 N29  SING N N 29  
B1M N29 H291 SING N N 30  
B1M N29 H292 SING N N 31  
B1M C3  C30  SING N N 32  
B1M C3  C4   SING N N 33  
B1M C3  H3   SING N N 34  
B1M C30 C31  SING N N 35  
B1M C30 H301 SING N N 36  
B1M C30 H302 SING N N 37  
B1M C31 C32  SING N N 38  
B1M C31 H311 SING N N 39  
B1M C31 H312 SING N N 40  
B1M C32 O34  DOUB N N 41  
B1M C32 N33  SING N N 42  
B1M N33 H331 SING N N 43  
B1M N33 H332 SING N N 44  
B1M C4  C5   SING N N 45  
B1M C5  C35  SING N N 46  
B1M C5  C6   DOUB N N 47  
B1M C35 H351 SING N N 48  
B1M C35 H352 SING N N 49  
B1M C35 H353 SING N N 50  
B1M C6  C7   SING N N 51  
B1M C7  C36  SING N N 52  
B1M C7  C37  SING N N 53  
B1M C7  C8   SING N N 54  
B1M C36 H361 SING N N 55  
B1M C36 H362 SING N N 56  
B1M C36 H363 SING N N 57  
B1M C37 C38  SING N N 58  
B1M C37 H371 SING N N 59  
B1M C37 H372 SING N N 60  
B1M C38 O39  DOUB N N 61  
B1M C38 N40  SING N N 62  
B1M N40 H401 SING N N 63  
B1M N40 H402 SING N N 64  
B1M C8  C41  SING N N 65  
B1M C8  C9   SING N N 66  
B1M C8  H8   SING N N 67  
B1M C41 C42  SING N N 68  
B1M C41 H411 SING N N 69  
B1M C41 H412 SING N N 70  
B1M C42 C43  SING N N 71  
B1M C42 H421 SING N N 72  
B1M C42 H422 SING N N 73  
B1M C43 O44  DOUB N N 74  
B1M C43 N45  SING N N 75  
B1M N45 H451 SING N N 76  
B1M N45 H452 SING N N 77  
B1M C9  C10  SING N N 78  
B1M C10 C11  DOUB N N 79  
B1M C10 H10  SING N N 80  
B1M C11 C12  SING N N 81  
B1M C12 C46  SING N N 82  
B1M C12 C47  SING N N 83  
B1M C12 C13  SING N N 84  
B1M C46 H461 SING N N 85  
B1M C46 H462 SING N N 86  
B1M C46 H463 SING N N 87  
B1M C47 H471 SING N N 88  
B1M C47 H472 SING N N 89  
B1M C47 H473 SING N N 90  
B1M C13 C48  SING N N 91  
B1M C13 C14  SING N N 92  
B1M C13 H13  SING N N 93  
B1M C48 C49  SING N N 94  
B1M C48 H481 SING N N 95  
B1M C48 H482 SING N N 96  
B1M C49 C50  SING N N 97  
B1M C49 H491 SING N N 98  
B1M C49 H492 SING N N 99  
B1M C50 O51  DOUB N N 100 
B1M C50 N52  SING N N 101 
B1M N52 H521 SING N N 102 
B1M N52 H522 SING N N 103 
B1M C14 C15  SING N N 104 
B1M C15 C53  SING N N 105 
B1M C15 C16  DOUB N N 106 
B1M C53 H531 SING N N 107 
B1M C53 H532 SING N N 108 
B1M C53 H533 SING N N 109 
B1M C16 C17  SING N N 110 
B1M C17 C54  SING N N 111 
B1M C17 C55  SING N N 112 
B1M C17 C18  SING N N 113 
B1M C54 H541 SING N N 114 
B1M C54 H542 SING N N 115 
B1M C54 H543 SING N N 116 
B1M C55 C56  SING N N 117 
B1M C55 H551 SING N N 118 
B1M C55 H552 SING N N 119 
B1M C56 C57  SING N N 120 
B1M C56 H561 SING N N 121 
B1M C56 H562 SING N N 122 
B1M C57 O58  DOUB N N 123 
B1M C57 N59  SING N N 124 
B1M N59 C1P  SING N N 125 
B1M N59 H59  SING N N 126 
B1M C18 C60  SING N N 127 
B1M C18 C19  SING N N 128 
B1M C18 H18  SING N N 129 
B1M C60 C61  SING N N 130 
B1M C60 H601 SING N N 131 
B1M C60 H602 SING N N 132 
B1M C61 O63  DOUB N N 133 
B1M C61 N62  SING N N 134 
B1M N62 H621 SING N N 135 
B1M N62 H622 SING N N 136 
B1M C1P C2P  SING N N 137 
B1M C1P H1P1 SING N N 138 
B1M C1P H1P2 SING N N 139 
B1M C2P C3P  SING N N 140 
B1M C2P O3   SING N N 141 
B1M C2P H2P  SING N N 142 
B1M C3P H3P1 SING N N 143 
B1M C3P H3P2 SING N N 144 
B1M C3P H3P3 SING N N 145 
B1M O3  P    SING N N 146 
B1M O4  P    DOUB N N 147 
B1M O5  P    SING N N 148 
B1M O5  HOP5 SING N N 149 
B1M P   O2   SING N N 150 
B1M O2  C3R  SING N N 151 
B1M C3R C2R  SING N N 152 
B1M C3R C4R  SING N N 153 
B1M C3R H3R  SING N N 154 
B1M C2R O7R  SING N N 155 
B1M C2R C1R  SING N N 156 
B1M C2R H2R  SING N N 157 
B1M O7R HOR7 SING N N 158 
B1M C1R O6R  SING N N 159 
B1M C1R N1B  SING N N 160 
B1M C1R H1R  SING N N 161 
B1M O6R C4R  SING N N 162 
B1M C4R C5R  SING N N 163 
B1M C4R H4R  SING N N 164 
B1M C5R O8R  SING N N 165 
B1M C5R H5R1 SING N N 166 
B1M C5R H5R2 SING N N 167 
B1M O8R HOR8 SING N N 168 
B1M N1B C8B  SING Y N 169 
B1M N1B C2B  SING Y N 170 
B1M C8B C9B  DOUB Y N 171 
B1M C8B C7B  SING Y N 172 
B1M C2B N3B  DOUB Y N 173 
B1M C2B H2B  SING N N 174 
B1M N3B C9B  SING Y N 175 
B1M C9B C4B  SING Y N 176 
B1M C4B C5B  DOUB Y N 177 
B1M C4B H4B  SING N N 178 
B1M C5B C6B  SING Y N 179 
B1M C5B O5M  SING N N 180 
B1M C6B C7B  DOUB Y N 181 
B1M C6B H6B  SING N N 182 
B1M C7B H7B  SING N N 183 
B1M O5M C5O  SING N N 184 
B1M C5O HO51 SING N N 185 
B1M C5O HO52 SING N N 186 
B1M C5O HO53 SING N N 187 
# 
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 
B1M InChI            InChI                1.02b 
;InChI=1/C61H86N13O15P.Co/c1-29(88-90(84,85)89-52-40(27-75)87-56(51(52)83)74-28-69-38-21-32(86-10)11-15-39(38)74)26-68-48(82)19-20-58(6)36(22-45(65)79)55-61(9)60(8,25-47(67)81)35(14-18-44(64)78)50(73-61)31(3)54-59(7,24-46(66)80)33(12-16-42(62)76)37(70-54)23-41-57(4,5)34(13-17-43(63)77)49(71-41)30(2)53(58)72-55;/h11,15,21,23,28-29,33-36,40,51-52,56,75,83-84H,12-14,16-20,22,24-27H2,1-10H3,(H2,62,76)(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H,68,82);/q-1;+4/b41-23-,53-30-,54-31-;/t29-,33-,34-,35-,36+,40-,51-,52-,56+,58-,59+,60+,61+;/m1./s1/f/h68H,62-67H2;/rC61H86CoN13O15P/c1-29(89-91(85,86)90-52-40(27-76)88-56(51(52)84)71-28-70-37-21-32(87-10)11-15-38(37)71)26-69-48(83)19-20-58(6)36(22-45(66)80)55-61(9)60(8,25-47(68)82)35(14-18-44(65)79)50-31(3)54-59(7,24-46(67)81)33(12-16-42(63)77)39-23-41-57(4,5)34(13-17-43(64)78)49-30(2)53(58)74(55)62(72(39)54,73(41)49)75(50)61/h11,15,21,23,28-29,33-36,40,51-52,56,76,84-85H,12-14,16-20,22,24-27H2,1-10H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)/q+3/t29-,33-,34-,35-,36+,40-,51-,52-,56+,58-,59+,60+,61+/m1/s1/f/h69H,63-68H2
;
B1M InChIKey         InChI                1.02b CJVUSTVYODMZMZ-VLQLATOYDR 
B1M SMILES_CANONICAL CACTVS               3.341 
;COc1ccc2n(cnc2c1)[C@H]3O[C@H](CO)[C@@H](O[P@]([OH-])(=O)O[C@H](C)CNC(=O)CC[C@]4(C)[C@@H](CC(N)=O)C5=[N+]6C4=C(C)C7=[N+]8C(=CC9=[N+]%10C(=C(C)C%11=[N+]([C@]5(C)[C@@](C)(CC(N)=O)[C@@H]%11CCC(N)=O)[Co@@]68%10)[C@@](C)(CC(N)=O)[C@@H]9CCC(N)=O)C(C)(C)[C@@H]7CCC(N)=O)[C@H]3O
;
B1M SMILES           CACTVS               3.341 
COc1ccc2n(cnc2c1)[CH]3O[CH](CO)[CH](O[P]([OH-])(=O)O[CH](C)CNC(=O)CC[C]4(C)[CH](CC(N)=O)C5=[N+]6C4=C(C)C7=[N+]8C(=CC9=[N+]%10C(=C(C)C%11=[N+]([C]5(C)[C](C)(CC(N)=O)[CH]%11CCC(N)=O)[Co]68%10)[C](C)(CC(N)=O)[CH]9CCC(N)=O)C(C)(C)[CH]7CCC(N)=O)[CH]3O 
B1M SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 
;CC1=C2[C@]([C@H](C3=[N+]2[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)([OH-])O[C@@H]9[C@H](O[C@@H]([C@@H]9O)n1cnc2c1ccc(c2)OC)CO
;
B1M SMILES           "OpenEye OEToolkits" 1.5.0 CC1=C2C(C(C3=[N+]2[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)([OH-])OC9C(OC(C9O)n1cnc2c1ccc(c2)OC)CO 
# 
