data_CBY
# 
_chem_comp.id                                    CBY 
_chem_comp.name                                  COB(II)INAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C48 H72 Co N11 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2008-03-27 
_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                        990.087 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CBY 
_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        3CI4 
_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 
CBY N59  N59  N  0  1 N N N 36.993 -5.681 -6.687  36.993 -5.681 -6.687  N59  CBY 1   
CBY C57  C57  C  0  1 N N N 36.538 -4.446 -6.472  36.538 -4.446 -6.472  C57  CBY 2   
CBY O58  O58  O  0  1 N N N 35.342 -4.247 -6.285  35.342 -4.247 -6.285  O58  CBY 3   
CBY C56  C56  C  0  1 N N N 37.514 -3.267 -6.438  37.514 -3.267 -6.438  C56  CBY 4   
CBY C55  C55  C  0  1 N N N 37.720 -2.586 -7.809  37.720 -2.586 -7.809  C55  CBY 5   
CBY C17  C17  C  0  1 N N R 38.826 -1.498 -7.874  38.826 -1.498 -7.874  C17  CBY 6   
CBY C54  C54  C  0  1 N N N 38.887 -0.821 -9.247  38.887 -0.821 -9.247  C54  CBY 7   
CBY C18  C18  C  0  1 N N R 40.201 -2.137 -7.535  40.201 -2.137 -7.535  C18  CBY 8   
CBY C19  C19  C  0  1 N N R 40.699 -1.300 -6.397  40.699 -1.300 -6.397  C19  CBY 9   
CBY C60  C60  C  0  1 N N N 41.141 -2.457 -8.701  41.141 -2.457 -8.701  C60  CBY 10  
CBY C61  C61  C  0  1 N N N 40.707 -3.797 -9.272  40.707 -3.797 -9.272  C61  CBY 11  
CBY N62  N62  N  0  1 N N N 40.204 -3.787 -10.513 40.204 -3.787 -10.513 N62  CBY 12  
CBY O63  O63  O  0  1 N N N 40.803 -4.817 -8.601  40.803 -4.817 -8.601  O63  CBY 13  
CBY C16  C16  C  0  1 N N N 38.635 -0.423 -6.784  38.635 -0.423 -6.784  C16  CBY 14  
CBY N24  N24  N  -1 1 N N N 39.716 -0.419 -5.913  39.716 -0.419 -5.913  N24  CBY 15  
CBY C15  C15  C  0  1 N N N 37.527 0.296  -6.537  37.527 0.296  -6.537  C15  CBY 16  
CBY C53  C53  C  0  1 N N N 36.347 0.196  -7.475  36.347 0.196  -7.475  C53  CBY 17  
CBY C14  C14  C  0  1 N N N 37.462 1.271  -5.434  37.462 1.271  -5.434  C14  CBY 18  
CBY C13  C13  C  0  1 N N S 36.170 1.938  -4.987  36.170 1.938  -4.987  C13  CBY 19  
CBY C48  C48  C  0  1 N N N 35.247 0.949  -4.246  35.247 0.949  -4.246  C48  CBY 20  
CBY C49  C49  C  0  1 N N N 33.747 1.305  -4.241  33.747 1.305  -4.241  C49  CBY 21  
CBY C50  C50  C  0  1 N N N 33.284 1.853  -5.577  33.284 1.853  -5.577  C50  CBY 22  
CBY N52  N52  N  0  1 N N N 33.271 1.016  -6.599  33.271 1.016  -6.599  N52  CBY 23  
CBY O51  O51  O  0  1 N N N 32.932 3.000  -5.728  32.932 3.000  -5.728  O51  CBY 24  
CBY C12  C12  C  0  1 N N N 36.689 3.139  -4.147  36.689 3.139  -4.147  C12  CBY 25  
CBY C46  C46  C  0  1 N N N 35.893 3.544  -2.902  35.893 3.544  -2.902  C46  CBY 26  
CBY C47  C47  C  0  1 N N N 36.863 4.345  -5.054  36.863 4.345  -5.054  C47  CBY 27  
CBY C11  C11  C  0  1 N N N 38.082 2.665  -3.788  38.082 2.665  -3.788  C11  CBY 28  
CBY N23  N23  N  0  1 N N N 38.627 1.817  -4.788  38.627 1.817  -4.788  N23  CBY 29  
CBY C10  C10  C  0  1 N N N 38.737 3.100  -2.721  38.737 3.100  -2.721  C10  CBY 30  
CBY C9   C9   C  0  1 N N N 40.082 2.665  -2.340  40.082 2.665  -2.340  C9   CBY 31  
CBY C8   C8   C  0  1 N N S 40.804 3.220  -1.158  40.804 3.220  -1.158  C8   CBY 32  
CBY C41  C41  C  0  1 N N N 40.374 2.429  0.090   40.374 2.429  0.090   C41  CBY 33  
CBY C42  C42  C  0  1 N N N 38.873 2.518  0.360   38.873 2.518  0.360   C42  CBY 34  
CBY C43  C43  C  0  1 N N N 38.438 1.946  1.689   38.438 1.946  1.689   C43  CBY 35  
CBY N45  N45  N  0  1 N N N 37.589 2.700  2.364   37.589 2.700  2.364   N45  CBY 36  
CBY O44  O44  O  0  1 N N N 38.817 0.870  2.107   38.817 0.870  2.107   O44  CBY 37  
CBY C7   C7   C  0  1 N N S 42.267 3.007  -1.605  42.267 3.007  -1.605  C7   CBY 38  
CBY C36  C36  C  0  1 N N N 43.197 2.660  -0.443  43.197 2.660  -0.443  C36  CBY 39  
CBY C37  C37  C  0  1 N N N 42.720 4.223  -2.407  42.720 4.223  -2.407  C37  CBY 40  
CBY C38  C38  C  0  1 N N N 42.860 5.484  -1.575  42.860 5.484  -1.575  C38  CBY 41  
CBY N40  N40  N  0  1 N N N 44.065 5.846  -1.159  44.065 5.846  -1.159  N40  CBY 42  
CBY O39  O39  O  0  1 N N N 41.888 6.133  -1.328  41.888 6.133  -1.328  O39  CBY 43  
CBY C6   C6   C  0  1 N N N 42.182 1.862  -2.602  42.182 1.862  -2.602  C6   CBY 44  
CBY N22  N22  N  0  1 N N N 40.815 1.626  -2.912  40.815 1.626  -2.912  N22  CBY 45  
CBY C5   C5   C  0  1 N N N 43.218 1.103  -3.050  43.218 1.103  -3.050  C5   CBY 46  
CBY C35  C35  C  0  1 N N N 44.631 1.372  -2.619  44.631 1.372  -2.619  C35  CBY 47  
CBY C4   C4   C  0  1 N N N 43.003 -0.001 -4.002  43.003 -0.001 -4.002  C4   CBY 48  
CBY C3   C3   C  0  1 N N S 44.060 -0.879 -4.612  44.060 -0.879 -4.612  C3   CBY 49  
CBY C30  C30  C  0  1 N N N 44.551 -1.904 -3.570  44.551 -1.904 -3.570  C30  CBY 50  
CBY C31  C31  C  0  1 N N N 46.065 -2.117 -3.624  46.065 -2.117 -3.624  C31  CBY 51  
CBY C32  C32  C  0  1 N N N 46.447 -3.405 -2.926  46.447 -3.405 -2.926  C32  CBY 52  
CBY N33  N33  N  0  1 N N N 47.655 -3.439 -2.369  47.655 -3.439 -2.369  N33  CBY 53  
CBY O34  O34  O  0  1 N N N 45.683 -4.349 -2.884  45.683 -4.349 -2.884  O34  CBY 54  
CBY C2   C2   C  0  1 N N S 43.341 -1.527 -5.828  43.341 -1.527 -5.828  C2   CBY 55  
CBY C25  C25  C  0  1 N N N 43.754 -2.990 -6.060  43.754 -2.990 -6.060  C25  CBY 56  
CBY C1   C1   C  0  1 N N R 41.849 -1.478 -5.421  41.849 -1.478 -5.421  C1   CBY 57  
CBY C20  C20  C  0  1 N N N 41.346 -2.720 -4.672  41.346 -2.720 -4.672  C20  CBY 58  
CBY N21  N21  N  0  1 N N N 41.720 -0.424 -4.368  41.720 -0.424 -4.368  N21  CBY 59  
CBY CO   CO   CO 2  0 N N N 40.264 0.821  -4.537  40.264 0.821  -4.537  CO   CBY 60  
CBY C26  C26  C  0  1 N N N 43.681 -0.663 -7.056  43.681 -0.663 -7.056  C26  CBY 61  
CBY C27  C27  C  0  1 N N N 45.175 -0.529 -7.319  45.175 -0.529 -7.319  C27  CBY 62  
CBY O28  O28  O  0  1 N N N 45.822 0.436  -6.947  45.822 0.436  -6.947  O28  CBY 63  
CBY N29  N29  N  0  1 N N N 45.735 -1.526 -7.987  45.735 -1.526 -7.987  N29  CBY 64  
CBY C71  C71  C  0  1 N N N 36.287 -6.737 -7.427  36.287 -6.737 -7.427  C71  CBY 65  
CBY C72  C72  C  0  1 N N R 34.800 -6.343 -7.363  34.800 -6.343 -7.363  C72  CBY 66  
CBY C73  C73  C  0  1 N N N 34.433 -7.593 -8.183  34.433 -7.593 -8.183  C73  CBY 67  
CBY O8   O8   O  0  1 N N N 34.902 -6.906 -6.052  34.902 -6.906 -6.052  O8   CBY 68  
CBY HN59 HN59 H  0  0 N N N 37.892 -5.908 -6.313  37.892 -5.908 -6.313  HN59 CBY 69  
CBY H56  H56  H  0  1 N N N 37.115 -2.515 -5.741  37.116 -2.515 -5.741  H56  CBY 70  
CBY H56A H56A H  0  0 N N N 38.491 -3.666 -6.127  38.491 -3.666 -6.127  H56A CBY 71  
CBY H55  H55  H  0  1 N N N 37.993 -3.373 -8.527  37.993 -3.373 -8.527  H55  CBY 72  
CBY H55A H55A H  0  0 N N N 36.776 -2.066 -8.029  36.776 -2.066 -8.029  H55A CBY 73  
CBY H54  H54  H  0  1 N N N 38.902 0.271  -9.118  38.902 0.271  -9.118  H54  CBY 74  
CBY H54A H54A H  0  0 N N N 39.799 -1.140 -9.773  39.799 -1.140 -9.773  H54A CBY 75  
CBY H54B H54B H  0  0 N N N 38.004 -1.108 -9.837  38.004 -1.108 -9.837  H54B CBY 76  
CBY H18  H18  H  0  1 N N N 40.116 -3.191 -7.231  40.116 -3.191 -7.231  H18  CBY 77  
CBY H19  H19  H  0  1 N N N 41.538 -1.149 -7.092  41.539 -1.149 -7.092  H19  CBY 78  
CBY H60  H60  H  0  1 N N N 41.072 -1.675 -9.471  41.072 -1.675 -9.471  H60  CBY 79  
CBY H60A H60A H  0  0 N N N 42.186 -2.499 -8.359  42.186 -2.499 -8.359  H60A CBY 80  
CBY HN62 HN62 H  0  0 N N N 39.966 -4.729 -10.750 39.966 -4.729 -10.750 HN62 CBY 81  
CBY HN6A HN6A H  0  0 N N N 40.088 -2.983 -11.097 40.088 -2.983 -11.097 HN6A CBY 82  
CBY H53  H53  H  0  1 N N N 35.415 0.172  -6.891  35.415 0.172  -6.891  H53  CBY 83  
CBY H53A H53A H  0  0 N N N 36.337 1.068  -8.145  36.337 1.068  -8.146  H53A CBY 84  
CBY H53B H53B H  0  0 N N N 36.430 -0.725 -8.071  36.430 -0.725 -8.071  H53B CBY 85  
CBY H13  H13  H  0  1 N N N 35.515 2.282  -5.801  35.515 2.282  -5.801  H13  CBY 86  
CBY H48  H48  H  0  1 N N N 35.351 -0.030 -4.737  35.351 -0.030 -4.737  H48  CBY 87  
CBY H48A H48A H  0  0 N N N 35.566 0.969  -3.193  35.566 0.969  -3.193  H48A CBY 88  
CBY H49  H49  H  0  1 N N N 33.172 0.395  -4.017  33.172 0.395  -4.017  H49  CBY 89  
CBY H49A H49A H  0  0 N N N 33.586 2.083  -3.481  33.586 2.083  -3.481  H49A CBY 90  
CBY HN52 HN52 H  0  0 N N N 32.946 1.516  -7.402  32.946 1.516  -7.402  HN52 CBY 91  
CBY HN5B HN5B H  0  0 N N N 33.539 0.053  -6.574  33.539 0.053  -6.574  HN5B CBY 92  
CBY H46  H46  H  0  1 N N N 36.576 3.641  -2.045  36.576 3.641  -2.045  H46  CBY 93  
CBY H46A H46A H  0  0 N N N 35.394 4.507  -3.084  35.394 4.507  -3.084  H46A CBY 94  
CBY H46B H46B H  0  0 N N N 35.138 2.774  -2.683  35.138 2.774  -2.684  H46B CBY 95  
CBY H47  H47  H  0  1 N N N 36.905 5.260  -4.445  36.905 5.260  -4.444  H47  CBY 96  
CBY H47A H47A H  0  0 N N N 37.797 4.242  -5.625  37.797 4.242  -5.625  H47A CBY 97  
CBY H47B H47B H  0  0 N N N 36.013 4.407  -5.749  36.013 4.406  -5.749  H47B CBY 98  
CBY H311 H311 H  0  0 N N N 38.245 3.825  -2.089  38.245 3.825  -2.089  H311 CBY 99  
CBY H8   H8   H  0  1 N N N 40.616 4.268  -0.881  40.616 4.268  -0.881  H8   CBY 100 
CBY H41  H41  H  0  1 N N N 40.637 1.372  -0.062  40.637 1.372  -0.062  H41  CBY 101 
CBY H41A H41A H  0  0 N N N 40.894 2.865  0.956   40.894 2.865  0.956   H41A CBY 102 
CBY H42  H42  H  0  1 N N N 38.591 3.581  0.343   38.591 3.581  0.343   H42  CBY 103 
CBY H42A H42A H  0  0 N N N 38.377 1.919  -0.418  38.377 1.919  -0.418  H42A CBY 104 
CBY HN45 HN45 H  0  0 N N N 37.374 2.225  3.218   37.374 2.226  3.218   HN45 CBY 105 
CBY HN4A HN4A H  0  0 N N N 37.227 3.586  2.074   37.227 3.586  2.074   HN4A CBY 106 
CBY H36  H36  H  0  1 N N N 44.230 2.577  -0.812  44.230 2.577  -0.812  H36  CBY 107 
CBY H36A H36A H  0  0 N N N 43.143 3.452  0.319   43.143 3.451  0.319   H36A CBY 108 
CBY H36B H36B H  0  0 N N N 42.888 1.702  0.000   42.888 1.702  0.000   H36B CBY 109 
CBY H37  H37  H  0  1 N N N 43.701 3.995  -2.849  43.701 3.995  -2.849  H37  CBY 110 
CBY H37A H37A H  0  0 N N N 41.946 4.418  -3.164  41.946 4.418  -3.164  H37A CBY 111 
CBY HN40 HN40 H  0  0 N N N 43.972 6.690  -0.631  43.972 6.690  -0.631  HN40 CBY 112 
CBY HN4B HN4B H  0  0 N N N 44.919 5.360  -1.342  44.919 5.360  -1.342  HN4B CBY 113 
CBY H35  H35  H  0  1 N N N 45.279 1.438  -3.505  45.279 1.438  -3.505  H35  CBY 114 
CBY H35A H35A H  0  0 N N N 44.671 2.321  -2.065  44.671 2.321  -2.065  H35A CBY 115 
CBY H35B H35B H  0  0 N N N 44.978 0.554  -1.971  44.979 0.554  -1.971  H35B CBY 116 
CBY H3   H3   H  0  1 N N N 44.967 -0.346 -4.932  44.967 -0.346 -4.932  H3   CBY 117 
CBY H30  H30  H  0  1 N N N 44.287 -1.535 -2.568  44.287 -1.535 -2.568  H30  CBY 118 
CBY H30A H30A H  0  0 N N N 44.069 -2.867 -3.794  44.069 -2.867 -3.794  H30A CBY 119 
CBY H31  H31  H  0  1 N N N 46.384 -2.169 -4.675  46.384 -2.169 -4.675  H31  CBY 120 
CBY H31A H31A H  0  0 N N N 46.560 -1.277 -3.115  46.560 -1.277 -3.115  H31A CBY 121 
CBY HN33 HN33 H  0  0 N N N 47.772 -4.339 -1.949  47.771 -4.339 -1.949  HN33 CBY 122 
CBY HN3A HN3A H  0  0 N N N 48.326 -2.698 -2.370  48.326 -2.697 -2.370  HN3A CBY 123 
CBY H25  H25  H  0  1 N N N 43.853 -3.177 -7.140  43.853 -3.177 -7.140  H25  CBY 124 
CBY H25A H25A H  0  0 N N N 44.718 -3.182 -5.565  44.718 -3.182 -5.565  H25A CBY 125 
CBY H25B H25B H  0  0 N N N 42.987 -3.658 -5.641  42.987 -3.658 -5.641  H25B CBY 126 
CBY H20  H20  H  0  1 N N N 41.226 -3.553 -5.381  41.226 -3.553 -5.381  H20  CBY 127 
CBY H20A H20A H  0  0 N N N 42.075 -3.001 -3.897  42.075 -3.001 -3.897  H20A CBY 128 
CBY H20B H20B H  0  0 N N N 40.377 -2.497 -4.201  40.377 -2.497 -4.201  H20B CBY 129 
CBY H26  H26  H  0  1 N N N 43.220 -1.129 -7.939  43.220 -1.130 -7.939  H26  CBY 130 
CBY H26A H26A H  0  0 N N N 43.297 0.348  -6.856  43.297 0.348  -6.856  H26A CBY 131 
CBY HN29 HN29 H  0  0 N N N 45.051 -2.221 -8.208  45.051 -2.221 -8.208  HN29 CBY 132 
CBY HN2A HN2A H  0  0 N N N 46.703 -1.576 -8.234  46.703 -1.576 -8.234  HN2A CBY 133 
CBY H67  H67  H  0  1 N N N 36.636 -6.789 -8.469  36.636 -6.789 -8.469  H67  CBY 134 
CBY H68  H68  H  0  1 N N N 36.467 -7.732 -6.995  36.467 -7.733 -6.995  H68  CBY 135 
CBY H69  H69  H  0  1 N N N 34.283 -5.397 -7.584  34.283 -5.398 -7.584  H69  CBY 136 
CBY H70  H70  H  0  1 N N N 34.345 -7.322 -9.246  34.346 -7.322 -9.246  H70  CBY 137 
CBY H71  H71  H  0  1 N N N 35.218 -8.354 -8.062  35.218 -8.354 -8.062  H71  CBY 138 
CBY H72  H72  H  0  1 N N N 33.473 -7.996 -7.827  33.473 -7.996 -7.827  H72  CBY 139 
CBY H73  H73  H  0  1 N N N 34.925 -7.854 -6.115  34.925 -7.854 -6.115  H73  CBY 140 
# 
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 
CBY N59 C57  SING N N 1   
CBY N59 C71  SING N N 2   
CBY C57 O58  DOUB N N 3   
CBY C57 C56  SING N N 4   
CBY C56 C55  SING N N 5   
CBY C55 C17  SING N N 6   
CBY C17 C54  SING N N 7   
CBY C17 C18  SING N N 8   
CBY C17 C16  SING N N 9   
CBY C18 C19  SING N N 10  
CBY C18 C60  SING N N 11  
CBY C19 N24  SING N N 12  
CBY C19 C1   SING N N 13  
CBY C60 C61  SING N N 14  
CBY C61 N62  SING N N 15  
CBY C61 O63  DOUB N N 16  
CBY C16 N24  SING N N 17  
CBY C16 C15  DOUB N N 18  
CBY N24 CO   SING N N 19  
CBY C15 C53  SING N N 20  
CBY C15 C14  SING N N 21  
CBY C14 C13  SING N N 22  
CBY C14 N23  DOUB N N 23  
CBY C13 C48  SING N N 24  
CBY C13 C12  SING N N 25  
CBY C48 C49  SING N N 26  
CBY C49 C50  SING N N 27  
CBY C50 N52  SING N N 28  
CBY C50 O51  DOUB N N 29  
CBY C12 C46  SING N N 30  
CBY C12 C47  SING N N 31  
CBY C12 C11  SING N N 32  
CBY C11 N23  SING N N 33  
CBY C11 C10  DOUB N N 34  
CBY N23 CO   SING N N 35  
CBY C10 C9   SING N N 36  
CBY C9  C8   SING N N 37  
CBY C9  N22  DOUB N N 38  
CBY C8  C41  SING N N 39  
CBY C8  C7   SING N N 40  
CBY C41 C42  SING N N 41  
CBY C42 C43  SING N N 42  
CBY C43 N45  SING N N 43  
CBY C43 O44  DOUB N N 44  
CBY C7  C36  SING N N 45  
CBY C7  C37  SING N N 46  
CBY C7  C6   SING N N 47  
CBY C37 C38  SING N N 48  
CBY C38 N40  SING N N 49  
CBY C38 O39  DOUB N N 50  
CBY C6  N22  SING N N 51  
CBY C6  C5   DOUB N N 52  
CBY N22 CO   SING N N 53  
CBY C5  C35  SING N N 54  
CBY C5  C4   SING N N 55  
CBY C4  C3   SING N N 56  
CBY C4  N21  DOUB N N 57  
CBY C3  C30  SING N N 58  
CBY C3  C2   SING N N 59  
CBY C30 C31  SING N N 60  
CBY C31 C32  SING N N 61  
CBY C32 N33  SING N N 62  
CBY C32 O34  DOUB N N 63  
CBY C2  C25  SING N N 64  
CBY C2  C1   SING N N 65  
CBY C2  C26  SING N N 66  
CBY C1  C20  SING N N 67  
CBY C1  N21  SING N N 68  
CBY N21 CO   SING N N 69  
CBY C26 C27  SING N N 70  
CBY C27 O28  DOUB N N 71  
CBY C27 N29  SING N N 72  
CBY C71 C72  SING N N 73  
CBY C72 C73  SING N N 74  
CBY C72 O8   SING N N 75  
CBY N59 HN59 SING N N 76  
CBY C56 H56  SING N N 77  
CBY C56 H56A SING N N 78  
CBY C55 H55  SING N N 79  
CBY C55 H55A SING N N 80  
CBY C54 H54  SING N N 81  
CBY C54 H54A SING N N 82  
CBY C54 H54B SING N N 83  
CBY C18 H18  SING N N 84  
CBY C19 H19  SING N N 85  
CBY C60 H60  SING N N 86  
CBY C60 H60A SING N N 87  
CBY N62 HN62 SING N N 88  
CBY N62 HN6A SING N N 89  
CBY C53 H53  SING N N 90  
CBY C53 H53A SING N N 91  
CBY C53 H53B SING N N 92  
CBY C13 H13  SING N N 93  
CBY C48 H48  SING N N 94  
CBY C48 H48A SING N N 95  
CBY C49 H49  SING N N 96  
CBY C49 H49A SING N N 97  
CBY N52 HN52 SING N N 98  
CBY N52 HN5B SING N N 99  
CBY C46 H46  SING N N 100 
CBY C46 H46A SING N N 101 
CBY C46 H46B SING N N 102 
CBY C47 H47  SING N N 103 
CBY C47 H47A SING N N 104 
CBY C47 H47B SING N N 105 
CBY C10 H311 SING N N 106 
CBY C8  H8   SING N N 107 
CBY C41 H41  SING N N 108 
CBY C41 H41A SING N N 109 
CBY C42 H42  SING N N 110 
CBY C42 H42A SING N N 111 
CBY N45 HN45 SING N N 112 
CBY N45 HN4A SING N N 113 
CBY C36 H36  SING N N 114 
CBY C36 H36A SING N N 115 
CBY C36 H36B SING N N 116 
CBY C37 H37  SING N N 117 
CBY C37 H37A SING N N 118 
CBY N40 HN40 SING N N 119 
CBY N40 HN4B SING N N 120 
CBY C35 H35  SING N N 121 
CBY C35 H35A SING N N 122 
CBY C35 H35B SING N N 123 
CBY C3  H3   SING N N 124 
CBY C30 H30  SING N N 125 
CBY C30 H30A SING N N 126 
CBY C31 H31  SING N N 127 
CBY C31 H31A SING N N 128 
CBY N33 HN33 SING N N 129 
CBY N33 HN3A SING N N 130 
CBY C25 H25  SING N N 131 
CBY C25 H25A SING N N 132 
CBY C25 H25B SING N N 133 
CBY C20 H20  SING N N 134 
CBY C20 H20A SING N N 135 
CBY C20 H20B SING N N 136 
CBY C26 H26  SING N N 137 
CBY C26 H26A SING N N 138 
CBY N29 HN29 SING N N 139 
CBY N29 HN2A SING N N 140 
CBY C71 H67  SING N N 141 
CBY C71 H68  SING N N 142 
CBY C72 H69  SING N N 143 
CBY C73 H70  SING N N 144 
CBY C73 H71  SING N N 145 
CBY C73 H72  SING N N 146 
CBY O8  H73  SING N N 147 
# 
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 
CBY InChI            InChI                1.02b 
;InChI=1/C48H73N11O8.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;/h19,23,26-29,43,60H,10-18,20-22H2,1-9H3,(H14,49,50,51,52,53,54,55,56,57,58,59,61,62,63,64,65,66,67);/q;+2/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;/m1./s1/fC48H72N11O8.Co/h55H,49-54H2;/q-1;m/b31-19-,41-24-,42-25-;/rC48H72CoN11O8/c1-23(61)22-56-38(68)16-17-45(6)29(18-35(53)65)43-48(9)47(8,21-37(55)67)28(12-15-34(52)64)40-25(3)42-46(7,20-36(54)66)26(10-13-32(50)62)30-19-31-44(4,5)27(11-14-33(51)63)39-24(2)41(45)59(43)49(57(30)42,58(31)39)60(40)48/h19,23,26-29,43,61H,10-18,20-22H2,1-9H3,(H2,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H2,55,67)(H,56,68)/q+1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+/m1/s1/f/h56H,50-55H2
;
CBY InChIKey         InChI                1.02b GFVWZOGCSKVPRA-NZMQITGIDF 
CBY SMILES_CANONICAL CACTVS               3.341 [Co++]|1|2|3|[N-]4[C@@H]5[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)O)C4=C(C)C6=N|1C(=CC7=N|2C(=C(C)C8=N|3[C@]5(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)C(C)(C)[C@@H]6CCC(N)=O 
CBY SMILES           CACTVS               3.341 [Co++]|1|2|3|[N-]4[CH]5[CH](CC(N)=O)[C](C)(CCC(=O)NC[CH](C)O)C4=C(C)C6=N|1C(=CC7=N|2C(=C(C)C8=N|3[C]5(C)[C](C)(CC(N)=O)[CH]8CCC(N)=O)[C](C)(CC(N)=O)[CH]7CCC(N)=O)C(C)(C)[CH]6CCC(N)=O 
CBY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1=C2[C@]([C@H]([C@H]3[N-]2[Co+2]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 
CBY SMILES           "OpenEye OEToolkits" 1.5.0 CC1=C2C(C(C3[N-]2[Co+2]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)O 
# 
