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                    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                        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                1.02b 
;InChI=1/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/f/h69,85H,63-68H2;;/rC63H91CoN13O14P/c1-30-21-39-41(22-31(30)2)73(29-72-39)58-53(86)54(42(28-78)89-58)91-92(87,88)90-32(3)27-71-50(85)19-20-60(8)38(23-47(68)82)57-63(11)62(10,26-49(70)84)37(15-18-46(67)81)52-34(5)56-61(9,25-48(69)83)35(13-16-44(65)79)40-24-43-59(6,7)36(14-17-45(66)80)51-33(4)55(60)76(57)64(12,74(40)56,75(43)51)77(52)63/h21-22,24,29,32,35-38,42,53-54,58,78,86H,13-20,23,25-28H2,1-12H3,(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H2,69,83)(H2,70,84)(H,71,85)(H,87,88)/q+1/t32-,35-,36-,37-,38+,42-,53-,54-,58+,60-,61+,62+,63+/m1/s1/f/h71,87H,65-70H2
;
COB InChIKey         InChI                1.02b BMOGZGJBQIUQJG-DVAZXIBKDI 
COB SMILES_CANONICAL CACTVS               3.341 
;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               3.341 
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" 1.5.0 
;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" 1.5.0 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 
# 
