data_A1BE1
# 
_chem_comp.id                                    A1BE1 
_chem_comp.name                                  "ethynyl-4-(4-phenyl-2,3,4-triazole)-guanidinium-cobalamin" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C75 H102 Co N19 O14 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "3-[(3~{R},4~{S},5~{S},9~{S},10~{S},15~{S},19~{R},20~{R},21~{R})-4,9,20-tris(2-azanyl-2-oxidanylidene-ethyl)-5,15-bis(3-azanyl-3-oxidanylidene-propyl)-1-[2-[4-[1-(2-carbamimidamidoethyl)-1,2,3-triazol-4-yl]phenyl]ethynyl]-19-[3-[2-[[(2~{R},3~{S},4~{R},5~{S})-5-[5,6-di(methyl)benzimidazol-1-yl]-4-$l^{1}-oxidanyl-2-($l^{1}-oxidanylmethyl)oxolan-3-yl]oxy-$l^{1}-oxidanyl-phosphoryl]oxypropylamino]-3-oxidanylidene-propyl]-3,4,7,9,14,14,17,19-octamethyl-2-aza-22,23,24-triazonia-1$l^{5}-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-6,8(24),11,13(23),16,18(22)-hexaen-10-yl]propanamide" 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     2024-11-01 
_chem_comp.pdbx_modified_date                    2025-09-19 
_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                        1583.638 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BE1 
_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        9E5T 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1BE1 C4   C1   C  0 1 N N N N N N 13.779 4.163   32.746 -0.726  -2.595 -0.309 C4   A1BE1 1   
A1BE1 C3   C2   C  0 1 N N S N N N 13.904 5.416   33.601 -0.260  -3.461 0.819  C3   A1BE1 2   
A1BE1 C2   C3   C  0 1 N N S N N N 12.394 5.701   33.884 -0.322  -2.538 2.054  C2   A1BE1 3   
A1BE1 C1   C4   C  0 1 N N R N N N 11.684 5.202   32.573 -0.338  -1.147 1.406  C1   A1BE1 4   
A1BE1 NB1  N1   N  0 1 Y N N N N N 11.585 5.504   27.079 9.369   -2.055 -0.249 NB1  A1BE1 5   
A1BE1 CB2  C5   C  0 1 Y N N N N N 11.195 4.690   28.097 8.308   -2.821 0.122  CB2  A1BE1 6   
A1BE1 NB3  N2   N  0 1 Y N N N N N 12.175 4.464   28.958 8.691   -3.739 0.960  NB3  A1BE1 7   
A1BE1 C01  C6   C  0 1 Y N N N N N 13.821 -4.577  34.559 -10.193 -1.561 0.493  C01  A1BE1 8   
A1BE1 C02  C7   C  0 1 N N N N N N 13.840 -8.222  34.951 -13.386 -1.635 2.146  C02  A1BE1 9   
A1BE1 C03  C8   C  0 1 N N N N N N 14.640 -8.842  36.111 -14.529 -0.967 1.379  C03  A1BE1 10  
A1BE1 C05  C9   C  0 1 Y N N N N N 13.250 -5.877  34.079 -10.976 -1.255 1.569  C05  A1BE1 11  
A1BE1 C07  C10  C  0 1 N N N N N N 14.948 -8.560  38.561 -16.865 -0.301 1.768  C07  A1BE1 12  
A1BE1 C10  C11  C  0 1 N N N N N N 13.008 0.869   28.687 -2.035  1.519  -3.411 C10  A1BE1 13  
A1BE1 C11  C12  C  0 1 N N N N N N 11.633 0.941   28.821 -2.065  2.344  -2.294 C11  A1BE1 14  
A1BE1 C12  C13  C  0 1 N N N N N N 10.703 0.032   28.051 -2.312  3.829  -2.448 C12  A1BE1 15  
A1BE1 C13  C14  C  0 1 N N S N N N 9.358  0.825   28.173 -2.094  4.351  -1.036 C13  A1BE1 16  
A1BE1 C14  C15  C  0 1 N N N N N N 9.609  1.718   29.398 -1.812  3.078  -0.252 C14  A1BE1 17  
A1BE1 C15  C16  C  0 1 N N N N N N 8.641  2.484   30.023 -1.505  3.222  1.076  C15  A1BE1 18  
A1BE1 C16  C17  C  0 1 N N N N N N 8.989  3.371   31.119 -1.318  2.041  1.807  C16  A1BE1 19  
A1BE1 C17  C18  C  0 1 N N R N N N 8.028  4.231   31.980 -1.089  1.859  3.276  C17  A1BE1 20  
A1BE1 C18  C19  C  0 1 N N R N N N 9.044  5.277   32.514 -0.653  0.383  3.397  C18  A1BE1 21  
A1BE1 C19  C20  C  0 1 N N R N N N 10.323 4.467   32.694 -1.279  -0.197 2.122  C19  A1BE1 22  
A1BE1 C1L  C21  C  0 1 N N N N N N 12.094 1.375   31.907 -3.524  -0.142 -0.287 C1L  A1BE1 23  
A1BE1 C20  C22  C  0 1 N N N N N N 11.564 6.275   31.497 1.069   -0.568 1.298  C20  A1BE1 24  
A1BE1 C25  C23  C  0 1 N N N N N N 12.063 7.175   34.173 0.926   -2.710 2.915  C25  A1BE1 25  
A1BE1 C26  C24  C  0 1 N N N N N N 11.974 4.745   35.041 -1.582  -2.782 2.870  C26  A1BE1 26  
A1BE1 C27  C25  C  0 1 N N N N N N 12.970 4.645   36.175 -1.499  -4.134 3.530  C27  A1BE1 27  
A1BE1 C2L  C26  C  0 1 N N N N N N 12.395 0.325   32.443 -4.665  -0.385 -0.154 C2L  A1BE1 28  
A1BE1 C30  C27  C  0 1 N N N N N N 14.762 6.516   32.926 1.177   -3.916 0.563  C30  A1BE1 29  
A1BE1 C31  C28  C  0 1 N N N N N N 15.328 7.584   33.871 1.208   -4.853 -0.646 C31  A1BE1 30  
A1BE1 C32  C29  C  0 1 N N N N N N 16.355 8.483   33.198 2.586   -5.449 -0.785 C32  A1BE1 31  
A1BE1 C35  C30  C  0 1 N N N N N N 15.905 3.103   33.527 -0.697  -4.233 -2.183 C35  A1BE1 32  
A1BE1 C36  C31  C  0 1 N N N N N N 17.307 1.534   31.017 -0.045  -2.621 -4.480 C36  A1BE1 33  
A1BE1 C37  C32  C  0 1 N N N N N N 15.446 0.022   31.696 -2.504  -3.012 -4.177 C37  A1BE1 34  
A1BE1 C38  C33  C  0 1 N N N N N N 16.320 -1.177  31.429 -2.801  -3.066 -5.653 C38  A1BE1 35  
A1BE1 C3L  C34  C  0 1 Y N N N N N 12.784 -0.924  33.025 -6.057  -0.681 0.009  C3L  A1BE1 36  
A1BE1 C41  C35  C  0 1 N N N N N N 16.095 2.162   28.402 -0.511  -0.232 -5.442 C41  A1BE1 37  
A1BE1 C42  C36  C  0 1 N N N N N N 15.409 2.552   27.096 -0.819  1.167  -5.978 C42  A1BE1 38  
A1BE1 C43  C37  C  0 1 N N N N N N 16.292 3.446   26.252 0.278   1.598  -6.918 C43  A1BE1 39  
A1BE1 C46  C38  C  0 1 N N N N N N 10.618 -1.286  28.860 -3.739  4.089  -2.918 C46  A1BE1 40  
A1BE1 C47  C39  C  0 1 N N N N N N 11.241 -0.358  26.666 -1.306  4.439  -3.421 C47  A1BE1 41  
A1BE1 C48  C40  C  0 1 N N N N N N 8.976  1.737   26.982 -0.879  5.276  -0.979 C48  A1BE1 42  
A1BE1 C49  C41  C  0 1 N N N N N N 8.423  1.034   25.734 -1.325  6.719  -1.222 C49  A1BE1 43  
A1BE1 C4L  C42  C  0 1 Y N N N N N 12.499 -2.111  32.318 -6.749  -1.357 -0.997 C4L  A1BE1 44  
A1BE1 C5   C43  C  0 1 N N N N N N 14.906 3.303   32.396 -0.889  -2.857 -1.617 C5   A1BE1 45  
A1BE1 C50  C44  C  0 1 N N N N N N 7.453  -0.051  26.135 -0.120  7.625  -1.215 C50  A1BE1 46  
A1BE1 C53  C45  C  0 1 N N N N N N 7.192  2.058   29.824 -1.369  4.575  1.711  C53  A1BE1 47  
A1BE1 C54  C46  C  0 1 N N N N N N 7.508  3.297   33.105 -2.381  2.107  4.049  C54  A1BE1 48  
A1BE1 C55  C47  C  0 1 N N N N N N 6.846  4.983   31.312 0.016   2.790  3.764  C55  A1BE1 49  
A1BE1 C56  C48  C  0 1 N N N N N N 7.243  5.588   29.970 1.266   2.592  2.904  C56  A1BE1 50  
A1BE1 C57  C49  C  0 1 N N N N N N 6.041  5.909   29.093 2.391   3.430  3.454  C57  A1BE1 51  
A1BE1 C5L  C50  C  0 1 Y N N N N N 12.831 -3.356  32.810 -8.087  -1.642 -0.840 C5L  A1BE1 52  
A1BE1 C6   C51  C  0 1 N N N N N N 14.809 2.419   31.328 -1.216  -1.757 -2.438 C6   A1BE1 53  
A1BE1 C60  C52  C  0 1 N N N N N N 8.593  6.042   33.783 -1.258  -0.265 4.639  C60  A1BE1 54  
A1BE1 C61  C53  C  0 1 N N N N N N 8.417  7.530   33.587 -0.609  0.311  5.872  C61  A1BE1 55  
A1BE1 C6L  C54  C  0 1 Y N N N N N 13.470 -3.391  34.049 -8.751  -1.255 0.324  C6L  A1BE1 56  
A1BE1 C7   C55  C  0 1 N N S N N N 15.804 1.307   30.886 -1.345  -2.050 -3.926 C7   A1BE1 57  
A1BE1 C7L  C56  C  0 1 Y N N N N N 13.779 -2.260  34.777 -8.060  -0.579 1.330  C7L  A1BE1 58  
A1BE1 C8   C57  C  0 1 N N S N N N 15.415 1.182   29.387 -1.641  -0.684 -4.521 C8   A1BE1 59  
A1BE1 C8L  C58  C  0 1 Y N N N N N 13.438 -1.016  34.267 -6.721  -0.298 1.176  C8L  A1BE1 60  
A1BE1 C9   C59  C  0 1 N N N N N N 13.952 1.550   29.437 -1.712  0.191  -3.288 C9   A1BE1 61  
A1BE1 CB4  C60  C  0 1 Y N N N N N 14.588 5.300   28.957 10.934  -4.333 1.975  CB4  A1BE1 62  
A1BE1 CB5  C61  C  0 1 Y N N N N N 15.503 6.084   28.252 12.250  -3.969 1.992  CB5  A1BE1 63  
A1BE1 CB6  C62  C  0 1 Y N N N N N 15.122 6.739   27.063 12.698  -2.899 1.229  CB6  A1BE1 64  
A1BE1 CB7  C63  C  0 1 Y N N N N N 13.814 6.611   26.572 11.820  -2.187 0.441  CB7  A1BE1 65  
A1BE1 CB8  C64  C  0 1 Y N N N N N 12.916 5.818   27.300 10.479  -2.543 0.411  CB8  A1BE1 66  
A1BE1 CB9  C65  C  0 1 Y N N N N N 13.282 5.168   28.473 10.025  -3.625 1.184  CB9  A1BE1 67  
A1BE1 CR1  C66  C  0 1 N N S N N N 10.762 5.953   25.975 9.340   -0.925 -1.181 CR1  A1BE1 68  
A1BE1 CR2  C67  C  0 1 N N R N N N 10.007 7.234   26.369 9.196   0.396  -0.400 CR2  A1BE1 69  
A1BE1 CR3  C68  C  0 1 N N S N N N 8.656  7.072   25.692 7.843   0.975  -0.880 CR3  A1BE1 70  
A1BE1 CR4  C69  C  0 1 N N R N N N 8.467  5.565   25.562 7.129   -0.284 -1.434 CR4  A1BE1 71  
A1BE1 CR5  C70  C  0 1 N N N N N N 7.937  5.096   24.247 6.078   0.106  -2.475 CR5  A1BE1 72  
A1BE1 N01  N3   N  0 1 Y N N N N N 14.820 -4.709  35.619 -10.990 -2.202 -0.381 N01  A1BE1 73  
A1BE1 N02  N4   N  0 1 Y N N N N N 14.941 -6.118  35.890 -12.172 -2.283 0.119  N02  A1BE1 74  
A1BE1 N03  N5   N  0 1 Y N N N N N 14.011 -6.764  34.977 -12.208 -1.731 1.281  N03  A1BE1 75  
A1BE1 N04  N6   N  0 1 N N N N N N 15.957 -7.563  38.949 -16.914 0.153  0.547  N04  A1BE1 76  
A1BE1 N05  N7   N  0 1 N N N N N N 14.069 -8.460  37.419 -15.707 -0.870 2.244  N05  A1BE1 77  
A1BE1 N06  N8   N  0 1 N N N N N N 14.911 -9.958  39.013 -17.971 -0.211 2.580  N06  A1BE1 78  
A1BE1 N21  N9   N  0 1 N N N N N N 12.612 4.105   32.172 -0.952  -1.302 0.088  N21  A1BE1 79  
A1BE1 N22  N10  N  0 1 N N N N N N 13.718 2.434   30.433 -1.483  -0.490 -2.152 N22  A1BE1 80  
A1BE1 N23  N11  N  0 1 N N N N N N 10.991 1.833   29.597 -1.873  1.990  -1.031 N23  A1BE1 81  
A1BE1 N24  N12  N  0 1 N N N N N N 10.218 3.447   31.611 -1.400  0.903  1.159  N24  A1BE1 82  
A1BE1 N29  N13  N  0 1 N N N N N N 13.337 5.789   36.706 -2.510  -4.567 4.309  N29  A1BE1 83  
A1BE1 N34  N14  N  0 1 N N N N N N 15.968 9.753   33.016 2.849   -6.310 -1.787 N34  A1BE1 84  
A1BE1 N40  N15  N  0 1 N N N N N N 16.964 -1.683  32.480 -3.856  -3.775 -6.103 N40  A1BE1 85  
A1BE1 N45  N16  N  0 1 N N N N N N 15.798 3.913   25.119 0.218   2.805  -7.515 N45  A1BE1 86  
A1BE1 N52  N17  N  0 1 N N N N N N 7.797  -1.291  25.844 -0.281  8.960  -1.309 N52  A1BE1 87  
A1BE1 N59  N18  N  0 1 N N N N N N 5.494  7.104   29.214 3.522   3.592  2.739  N59  A1BE1 88  
A1BE1 N63  N19  N  0 1 N N N N N N 8.128  8.208   34.700 -1.125  0.050  7.089  N63  A1BE1 89  
A1BE1 O28  O1   O  0 1 N N N N N N 13.263 3.548   36.700 -0.522  -4.832 3.361  O28  A1BE1 90  
A1BE1 O33  O2   O  0 1 N N N N N N 17.454 8.082   32.868 3.457   -5.152 0.005  O33  A1BE1 91  
A1BE1 O39  O3   O  0 1 N N N N N N 16.169 -1.856  30.380 -2.092  -2.471 -6.437 O39  A1BE1 92  
A1BE1 O44  O4   O  0 1 N N N N N N 17.518 3.549   26.467 1.214   0.859  -7.136 O44  A1BE1 93  
A1BE1 O51  O5   O  0 1 N N N N N N 6.327  0.258   26.550 0.993   7.153  -1.125 O51  A1BE1 94  
A1BE1 O58  O6   O  0 1 N N N N N N 5.609  5.058   28.301 2.279   3.959  4.540  O58  A1BE1 95  
A1BE1 O62  O7   O  0 1 N N N N N N 8.637  8.100   32.496 0.376   1.010  5.768  O62  A1BE1 96  
A1BE1 OP2  O8   O  0 1 N N N N N N 7.574  7.588   26.468 7.113   1.536  0.213  OP2  A1BE1 97  
A1BE1 OP3  O9   O  0 1 N N N N N N 5.567  8.939   26.949 6.142   3.437  1.748  OP3  A1BE1 98  
A1BE1 OP4  O10  O  0 1 N N N N N N 6.449  8.783   24.582 5.588   3.322  -0.712 OP4  A1BE1 99  
A1BE1 OP5  O11  O  0 1 N N N N N N 7.622  10.148  26.396 7.933   4.016  -0.088 OP5  A1BE1 100 
A1BE1 OR6  O12  O  0 1 N N N N N N 9.782  4.975   25.726 8.198   -1.035 -2.048 OR6  A1BE1 101 
A1BE1 OR7  O13  O  0 1 N N N N N N 9.802  7.249   27.768 9.162   0.144  1.006  OR7  A1BE1 102 
A1BE1 OR8  O14  O  0 1 N N N N N N 7.536  3.723   24.283 5.382   -1.063 -2.911 OR8  A1BE1 103 
A1BE1 P1   P1   P  0 1 N N N N N N 6.836  8.950   26.003 6.670   3.083  0.269  P1   A1BE1 104 
A1BE1 CB10 C71  C  0 0 N N N N N N 16.918 6.241   28.756 13.226  -4.736 2.847  CB10 A1BE1 105 
A1BE1 CB11 C72  C  0 0 N N N N N N 16.130 7.584   26.314 14.155  -2.514 1.263  CB11 A1BE1 106 
A1BE1 CO1  CO1  CO 2 0 N N N N N N 11.909 2.947   30.885 -1.688  0.248  -0.501 CO1  A1BE1 107 
A1BE1 CPR1 C73  C  0 0 N N N N N N 4.344  7.537   28.439 4.547   4.536  3.193  CPR1 A1BE1 108 
A1BE1 CPR2 C74  C  0 0 N N R N N N 4.614  7.846   26.972 5.599   4.712  2.096  CPR2 A1BE1 109 
A1BE1 CPR3 C75  C  0 0 N N N N N N 3.360  8.329   26.283 6.719   5.621  2.606  CPR3 A1BE1 110 
A1BE1 H2   H2   H  0 1 N N N N N N 14.383 5.143   34.553 -0.912  -4.316 0.944  H2   A1BE1 111 
A1BE1 H3   H3   H  0 1 N N N N N N 10.202 4.276   28.192 7.295   -2.686 -0.227 H3   A1BE1 112 
A1BE1 H4   H4   H  0 1 N N N N N N 12.774 -8.470  35.064 -13.143 -1.040 3.026  H4   A1BE1 113 
A1BE1 H5   H5   H  0 1 N N N N N N 14.210 -8.620  33.994 -13.692 -2.634 2.456  H5   A1BE1 114 
A1BE1 H6   H6   H  0 1 N N N N N N 14.618 -9.938  36.016 -14.223 0.032  1.069  H6   A1BE1 115 
A1BE1 H7   H7   H  0 1 N N N N N N 15.681 -8.490  36.057 -14.773 -1.562 0.498  H7   A1BE1 116 
A1BE1 H8   H8   H  0 1 N N N N N N 12.515 -6.094  33.318 -10.672 -0.738 2.467  H8   A1BE1 117 
A1BE1 H9   H9   H  0 1 N N N N N N 13.385 0.213   27.916 -2.280  1.925  -4.382 H9   A1BE1 118 
A1BE1 H10  H10  H  0 1 N N N N N N 8.536  0.124   28.383 -2.977  4.847  -0.652 H10  A1BE1 119 
A1BE1 H14  H14  H  0 1 N N N N N N 9.216  6.016   31.718 0.421   0.282  3.379  H14  A1BE1 120 
A1BE1 H15  H15  H  0 1 N N N N N N 10.287 3.962   33.671 -2.244  -0.649 2.322  H15  A1BE1 121 
A1BE1 H16  H16  H  0 1 N N N N N N 10.872 7.060   31.837 1.444   -0.336 2.295  H16  A1BE1 122 
A1BE1 H17  H17  H  0 1 N N N N N N 12.554 6.716   31.307 1.727   -1.296 0.823  H17  A1BE1 123 
A1BE1 H18  H18  H  0 1 N N N N N N 11.180 5.823   30.570 1.042   0.343  0.700  H18  A1BE1 124 
A1BE1 H19  H19  H  0 1 N N N N N N 12.574 7.492   35.094 1.794   -2.331 2.376  H19  A1BE1 125 
A1BE1 H20  H20  H  0 1 N N N N N N 12.402 7.798   33.333 0.805   -2.155 3.845  H20  A1BE1 126 
A1BE1 H21  H21  H  0 1 N N N N N N 10.976 7.289   34.299 1.070   -3.767 3.139  H21  A1BE1 127 
A1BE1 H22  H22  H  0 1 N N N N N N 11.021 5.106   35.454 -1.676  -2.010 3.634  H22  A1BE1 128 
A1BE1 H23  H23  H  0 1 N N N N N N 11.833 3.739   34.619 -2.452  -2.751 2.214  H23  A1BE1 129 
A1BE1 H24  H24  H  0 1 N N N N N N 15.608 6.025   32.423 1.803   -3.046 0.364  H24  A1BE1 130 
A1BE1 H25  H25  H  0 1 N N N N N N 14.135 7.023   32.178 1.554   -4.442 1.440  H25  A1BE1 131 
A1BE1 H26  H26  H  0 1 N N N N N N 14.498 8.208   34.233 0.480   -5.652 -0.505 H26  A1BE1 132 
A1BE1 H27  H27  H  0 1 N N N N N N 15.807 7.080   34.724 0.962   -4.292 -1.547 H27  A1BE1 133 
A1BE1 H28  H28  H  0 1 N N N N N N 15.803 3.920   34.256 -0.561  -4.945 -1.369 H28  A1BE1 134 
A1BE1 H29  H29  H  0 1 N N N N N N 15.708 2.142   34.024 -1.574  -4.512 -2.767 H29  A1BE1 135 
A1BE1 H30  H30  H  0 1 N N N N N N 16.926 3.102   33.118 0.184   -4.242 -2.825 H30  A1BE1 136 
A1BE1 H31  H31  H  0 1 N N N N N N 17.574 1.621   32.081 0.121   -3.615 -4.065 H31  A1BE1 137 
A1BE1 H32  H32  H  0 1 N N N N N N 17.846 0.684   30.572 -0.110  -2.687 -5.566 H32  A1BE1 138 
A1BE1 H33  H33  H  0 1 N N N N N N 17.585 2.460   30.492 0.785   -1.970 -4.205 H33  A1BE1 139 
A1BE1 H34  H34  H  0 1 N N N N N N 15.520 0.264   32.766 -3.387  -2.664 -3.641 H34  A1BE1 140 
A1BE1 H35  H35  H  0 1 N N N N N N 14.409 -0.254  31.454 -2.233  -4.007 -3.824 H35  A1BE1 141 
A1BE1 H36  H36  H  0 1 N N N N N N 17.061 1.713   28.128 -0.420  -0.929 -6.275 H36  A1BE1 142 
A1BE1 H37  H37  H  0 1 N N N N N N 16.269 3.096   28.957 0.425   -0.209 -4.884 H37  A1BE1 143 
A1BE1 H38  H38  H  0 1 N N N N N N 14.476 3.087   27.328 -1.769  1.150  -6.513 H38  A1BE1 144 
A1BE1 H39  H39  H  0 1 N N N N N N 15.177 1.639   26.528 -0.882  1.869  -5.147 H39  A1BE1 145 
A1BE1 H40  H40  H  0 1 N N N N N N 10.236 -1.073  29.870 -3.934  5.162  -2.909 H40  A1BE1 146 
A1BE1 H41  H41  H  0 1 N N N N N N 9.938  -1.985  28.351 -3.864  3.705  -3.930 H41  A1BE1 147 
A1BE1 H42  H42  H  0 1 N N N N N N 11.619 -1.736  28.934 -4.439  3.588  -2.250 H42  A1BE1 148 
A1BE1 H43  H43  H  0 1 N N N N N N 12.188 -0.905  26.781 -0.296  4.158  -3.124 H43  A1BE1 149 
A1BE1 H44  H44  H  0 1 N N N N N N 10.507 -0.998  26.155 -1.505  4.070  -4.428 H44  A1BE1 150 
A1BE1 H45  H45  H  0 1 N N N N N N 11.413 0.551   26.070 -1.400  5.525  -3.408 H45  A1BE1 151 
A1BE1 H46  H46  H  0 1 N N N N N N 9.878  2.291   26.682 -0.411  5.201  0.003  H46  A1BE1 152 
A1BE1 H47  H47  H  0 1 N N N N N N 8.211  2.445   27.334 -0.163  4.983  -1.746 H47  A1BE1 153 
A1BE1 H48  H48  H  0 1 N N N N N N 9.255  0.587   25.170 -1.825  6.787  -2.188 H48  A1BE1 154 
A1BE1 H49  H49  H  0 1 N N N N N N 7.904  1.770   25.102 -2.013  7.024  -0.434 H49  A1BE1 155 
A1BE1 H50  H50  H  0 1 N N N N N N 12.005 -2.043  31.360 -6.236  -1.657 -1.899 H50  A1BE1 156 
A1BE1 H51  H51  H  0 1 N N N N N N 6.529  2.746   30.370 -1.648  5.344  0.990  H51  A1BE1 157 
A1BE1 H52  H52  H  0 1 N N N N N N 6.946  2.085   28.752 -2.024  4.637  2.580  H52  A1BE1 158 
A1BE1 H53  H53  H  0 1 N N N N N N 7.055  1.036   30.206 -0.336  4.728  2.023  H53  A1BE1 159 
A1BE1 H54  H54  H  0 1 N N N N N N 6.816  3.854   33.754 -3.151  1.419  3.700  H54  A1BE1 160 
A1BE1 H55  H55  H  0 1 N N N N N N 6.982  2.441   32.657 -2.205  1.945  5.113  H55  A1BE1 161 
A1BE1 H56  H56  H  0 1 N N N N N N 8.358  2.933   33.701 -2.709  3.133  3.888  H56  A1BE1 162 
A1BE1 H57  H57  H  0 1 N N N N N N 6.514  5.790   31.982 -0.320  3.824  3.684  H57  A1BE1 163 
A1BE1 H58  H58  H  0 1 N N N N N N 6.019  4.275   31.152 0.250   2.563  4.804  H58  A1BE1 164 
A1BE1 H59  H59  H  0 1 N N N N N N 7.886  4.872   29.437 1.554   1.541  2.919  H59  A1BE1 165 
A1BE1 H60  H60  H  0 1 N N N N N N 7.803  6.517   30.154 1.054   2.896  1.879  H60  A1BE1 166 
A1BE1 H61  H61  H  0 1 N N N N N N 12.607 -4.260  32.262 -8.623  -2.165 -1.618 H61  A1BE1 167 
A1BE1 H62  H62  H  0 1 N N N N N N 7.631  5.623   34.114 -2.329  -0.068 4.667  H62  A1BE1 168 
A1BE1 H63  H63  H  0 1 N N N N N N 9.350  5.886   34.566 -1.086  -1.341 4.608  H63  A1BE1 169 
A1BE1 H64  H64  H  0 1 N N N N N N 14.279 -2.342  35.731 -8.575  -0.279 2.231  H64  A1BE1 170 
A1BE1 H65  H65  H  0 1 N N N N N N 15.546 0.145   29.045 -2.595  -0.680 -5.040 H65  A1BE1 171 
A1BE1 H66  H66  H  0 1 N N N N N N 13.674 -0.120  34.822 -6.185  0.222  1.957  H66  A1BE1 172 
A1BE1 H68  H68  H  0 1 N N N N N N 14.885 4.800   29.867 10.596  -5.167 2.573  H68  A1BE1 173 
A1BE1 H69  H69  H  0 1 N N N N N N 13.509 7.107   25.663 12.174  -1.355 -0.150 H69  A1BE1 174 
A1BE1 H70  H70  H  0 1 N N N N N N 11.375 6.146   25.082 10.256  -0.909 -1.772 H70  A1BE1 175 
A1BE1 H71  H71  H  0 1 N N N N N N 10.532 8.129   26.003 10.013  1.075  -0.646 H71  A1BE1 176 
A1BE1 H72  H72  H  0 1 N N N N N N 8.682  7.531   24.693 7.994   1.715  -1.666 H72  A1BE1 177 
A1BE1 H73  H73  H  0 1 N N N N N N 7.800  5.220   26.366 6.675   -0.855 -0.624 H73  A1BE1 178 
A1BE1 H74  H74  H  0 1 N N N N N N 8.722  5.216   23.486 5.370   0.807  -2.032 H74  A1BE1 179 
A1BE1 H75  H75  H  0 1 N N N N N N 7.067  5.712   23.976 6.569   0.576  -3.328 H75  A1BE1 180 
A1BE1 H76  H76  H  0 1 N N N N N N 16.639 -7.944  39.573 -17.731 0.554  0.211  H76  A1BE1 181 
A1BE1 H77  H77  H  0 1 N N N N N N 13.123 -8.148  37.509 -15.671 -1.208 3.152  H77  A1BE1 182 
A1BE1 H78  H78  H  0 1 N N N N N N 15.613 -10.300 39.638 -18.787 0.191  2.244  H78  A1BE1 183 
A1BE1 H79  H79  H  0 1 N N N N N N 14.184 -10.567 38.696 -17.934 -0.548 3.489  H79  A1BE1 184 
A1BE1 H80  H80  H  0 1 N N N N N N 13.866 5.800   37.554 -3.292  -4.009 4.444  H80  A1BE1 185 
A1BE1 H81  H81  H  0 1 N N N N N N 13.087 6.649   36.262 -2.457  -5.438 4.734  H81  A1BE1 186 
A1BE1 H82  H82  H  0 1 N N N N N N 16.593 10.411  32.595 2.153   -6.547 -2.419 H82  A1BE1 187 
A1BE1 H83  H83  H  0 1 N N N N N N 15.055 10.043  33.302 3.736   -6.693 -1.876 H83  A1BE1 188 
A1BE1 H84  H84  H  0 1 N N N N N N 17.333 -2.611  32.441 -4.423  -4.251 -5.476 H84  A1BE1 189 
A1BE1 H85  H85  H  0 1 N N N N N N 17.078 -1.134  33.308 -4.047  -3.810 -7.053 H85  A1BE1 190 
A1BE1 H86  H86  H  0 1 N N N N N N 16.404 4.341   24.448 0.924   3.082  -8.120 H86  A1BE1 191 
A1BE1 H87  H87  H  0 1 N N N N N N 14.818 3.838   24.932 -0.530  3.396  -7.340 H87  A1BE1 192 
A1BE1 H88  H88  H  0 1 N N N N N N 7.136  -2.033  25.955 -1.164  9.333  -1.453 H88  A1BE1 193 
A1BE1 H89  H89  H  0 1 N N N N N N 8.719  -1.489  25.512 0.488   9.547  -1.231 H89  A1BE1 194 
A1BE1 H90  H90  H  0 1 N N N N N N 5.891  7.744   29.872 3.658   3.083  1.924  H90  A1BE1 195 
A1BE1 H91  H91  H  0 1 N N N N N N 8.082  9.207   34.679 -1.913  -0.509 7.172  H91  A1BE1 196 
A1BE1 H92  H92  H  0 1 N N N N N N 7.958  7.717   35.555 -0.708  0.421  7.883  H92  A1BE1 197 
A1BE1 H11  H11  H  0 1 N N N N N N 3.944  8.448   28.908 4.083   5.499  3.409  H11  A1BE1 198 
A1BE1 H12  H12  H  0 1 N N N N N N 3.587  6.740   28.483 5.022   4.151  4.094  H12  A1BE1 199 
A1BE1 H1   H1   H  0 1 N N N N N N 5.013  6.956   26.463 5.137   5.163  1.218  H1   A1BE1 200 
A1BE1 H93  H93  H  0 1 N N N N N N 2.610  7.525   26.280 7.181   5.171  3.484  H93  A1BE1 201 
A1BE1 H13  H13  H  0 1 N N N N N N 2.960  9.202   26.820 7.469   5.746  1.825  H13  A1BE1 202 
A1BE1 H67  H67  H  0 1 N N N N N N 3.597  8.613   25.247 6.306   6.594  2.872  H67  A1BE1 203 
A1BE1 H96  H96  H  0 1 N N N N N N 7.206  3.466   23.430 4.790   -0.911 -3.661 H96  A1BE1 204 
A1BE1 H95  H95  H  0 1 N N N N N N 7.784  10.686  25.630 8.682   3.911  0.515  H95  A1BE1 205 
A1BE1 H94  H94  H  0 1 N N N N N N 10.637 7.350   28.210 9.964   -0.273 1.350  H94  A1BE1 206 
A1BE1 H101 H101 H  0 0 N N N N N N 16.974 7.110   29.428 13.647  -5.558 2.269  H101 A1BE1 207 
A1BE1 H100 H100 H  0 0 N N N N N N 17.215 5.334   29.303 14.027  -4.071 3.169  H100 A1BE1 208 
A1BE1 H102 H102 H  0 0 N N N N N N 17.596 6.393   27.903 12.709  -5.133 3.720  H102 A1BE1 209 
A1BE1 H99  H99  H  0 1 N N N N N N 16.087 8.620   26.682 14.693  -3.059 0.487  H99  A1BE1 210 
A1BE1 H98  H98  H  0 1 N N N N N N 17.140 7.179   26.476 14.252  -1.443 1.088  H98  A1BE1 211 
A1BE1 H97  H97  H  0 1 N N N N N N 15.896 7.567   25.239 14.574  -2.763 2.238  H97  A1BE1 212 
# 
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 
A1BE1 CR5  OR8  SING N N 1   
A1BE1 CR5  CR4  SING N N 2   
A1BE1 OP4  P1   DOUB N N 3   
A1BE1 N45  C43  SING N N 4   
A1BE1 CR4  CR3  SING N N 5   
A1BE1 CR4  OR6  SING N N 6   
A1BE1 CR3  CR2  SING N N 7   
A1BE1 CR3  OP2  SING N N 8   
A1BE1 OR6  CR1  SING N N 9   
A1BE1 C49  C50  SING N N 10  
A1BE1 C49  C48  SING N N 11  
A1BE1 N52  C50  SING N N 12  
A1BE1 CR1  CR2  SING N N 13  
A1BE1 CR1  NB1  SING N N 14  
A1BE1 P1   OP5  SING N N 15  
A1BE1 P1   OP2  SING N N 16  
A1BE1 P1   OP3  SING N N 17  
A1BE1 C50  O51  DOUB N N 18  
A1BE1 C43  O44  DOUB N N 19  
A1BE1 C43  C42  SING N N 20  
A1BE1 CPR3 CPR2 SING N N 21  
A1BE1 CB11 CB6  SING N N 22  
A1BE1 CR2  OR7  SING N N 23  
A1BE1 CB7  CB6  DOUB Y N 24  
A1BE1 CB7  CB8  SING Y N 25  
A1BE1 C47  C12  SING N N 26  
A1BE1 OP3  CPR2 SING N N 27  
A1BE1 CPR2 CPR1 SING N N 28  
A1BE1 C48  C13  SING N N 29  
A1BE1 CB6  CB5  SING Y N 30  
A1BE1 NB1  CB8  SING Y N 31  
A1BE1 NB1  CB2  SING Y N 32  
A1BE1 C42  C41  SING N N 33  
A1BE1 CB8  CB9  DOUB Y N 34  
A1BE1 C12  C13  SING N N 35  
A1BE1 C12  C11  SING N N 36  
A1BE1 C12  C46  SING N N 37  
A1BE1 CB2  NB3  DOUB Y N 38  
A1BE1 C13  C14  SING N N 39  
A1BE1 CB5  CB10 SING N N 40  
A1BE1 CB5  CB4  DOUB Y N 41  
A1BE1 O58  C57  DOUB N N 42  
A1BE1 C41  C8   SING N N 43  
A1BE1 CPR1 N59  SING N N 44  
A1BE1 CB9  CB4  SING Y N 45  
A1BE1 CB9  NB3  SING Y N 46  
A1BE1 C10  C11  SING N N 47  
A1BE1 C10  C9   DOUB N N 48  
A1BE1 C11  N23  DOUB N N 49  
A1BE1 C57  N59  SING N N 50  
A1BE1 C57  C56  SING N N 51  
A1BE1 C8   C9   SING N N 52  
A1BE1 C8   C7   SING N N 53  
A1BE1 C14  N23  SING N N 54  
A1BE1 C14  C15  DOUB N N 55  
A1BE1 C9   N22  SING N N 56  
A1BE1 N23  CO1  SING N N 57  
A1BE1 C53  C15  SING N N 58  
A1BE1 C56  C55  SING N N 59  
A1BE1 C15  C16  SING N N 60  
A1BE1 O39  C38  DOUB N N 61  
A1BE1 N22  CO1  SING N N 62  
A1BE1 N22  C6   DOUB N N 63  
A1BE1 CO1  N24  SING N N 64  
A1BE1 CO1  C1L  SING N N 65  
A1BE1 CO1  N21  SING N N 66  
A1BE1 C7   C36  SING N N 67  
A1BE1 C7   C6   SING N N 68  
A1BE1 C7   C37  SING N N 69  
A1BE1 C16  N24  DOUB N N 70  
A1BE1 C16  C17  SING N N 71  
A1BE1 C55  C17  SING N N 72  
A1BE1 C6   C5   SING N N 73  
A1BE1 C38  C37  SING N N 74  
A1BE1 C38  N40  SING N N 75  
A1BE1 C20  C1   SING N N 76  
A1BE1 N24  C19  SING N N 77  
A1BE1 C1L  C2L  TRIP N N 78  
A1BE1 C17  C18  SING N N 79  
A1BE1 C17  C54  SING N N 80  
A1BE1 N21  C1   SING N N 81  
A1BE1 N21  C4   SING N N 82  
A1BE1 C4L  C5L  DOUB Y N 83  
A1BE1 C4L  C3L  SING Y N 84  
A1BE1 C5   C4   DOUB N N 85  
A1BE1 C5   C35  SING N N 86  
A1BE1 C2L  C3L  SING N N 87  
A1BE1 O62  C61  DOUB N N 88  
A1BE1 C18  C19  SING N N 89  
A1BE1 C18  C60  SING N N 90  
A1BE1 C1   C19  SING N N 91  
A1BE1 C1   C2   SING N N 92  
A1BE1 C4   C3   SING N N 93  
A1BE1 C5L  C6L  SING Y N 94  
A1BE1 O33  C32  DOUB N N 95  
A1BE1 C30  C3   SING N N 96  
A1BE1 C30  C31  SING N N 97  
A1BE1 N34  C32  SING N N 98  
A1BE1 C3L  C8L  DOUB Y N 99  
A1BE1 C32  C31  SING N N 100 
A1BE1 C61  C60  SING N N 101 
A1BE1 C61  N63  SING N N 102 
A1BE1 C3   C2   SING N N 103 
A1BE1 C2   C25  SING N N 104 
A1BE1 C2   C26  SING N N 105 
A1BE1 C6L  C01  SING N N 106 
A1BE1 C6L  C7L  DOUB Y N 107 
A1BE1 C05  C01  DOUB Y N 108 
A1BE1 C05  N03  SING Y N 109 
A1BE1 C8L  C7L  SING Y N 110 
A1BE1 C01  N01  SING Y N 111 
A1BE1 C02  N03  SING N N 112 
A1BE1 C02  C03  SING N N 113 
A1BE1 N03  N02  SING Y N 114 
A1BE1 C26  C27  SING N N 115 
A1BE1 N01  N02  DOUB Y N 116 
A1BE1 C03  N05  SING N N 117 
A1BE1 C27  O28  DOUB N N 118 
A1BE1 C27  N29  SING N N 119 
A1BE1 N05  C07  SING N N 120 
A1BE1 C07  N04  DOUB N N 121 
A1BE1 C07  N06  SING N N 122 
A1BE1 C3   H2   SING N N 123 
A1BE1 CB2  H3   SING N N 124 
A1BE1 C02  H4   SING N N 125 
A1BE1 C02  H5   SING N N 126 
A1BE1 C03  H6   SING N N 127 
A1BE1 C03  H7   SING N N 128 
A1BE1 C05  H8   SING N N 129 
A1BE1 C10  H9   SING N N 130 
A1BE1 C13  H10  SING N N 131 
A1BE1 C18  H14  SING N N 132 
A1BE1 C19  H15  SING N N 133 
A1BE1 C20  H16  SING N N 134 
A1BE1 C20  H17  SING N N 135 
A1BE1 C20  H18  SING N N 136 
A1BE1 C25  H19  SING N N 137 
A1BE1 C25  H20  SING N N 138 
A1BE1 C25  H21  SING N N 139 
A1BE1 C26  H22  SING N N 140 
A1BE1 C26  H23  SING N N 141 
A1BE1 C30  H24  SING N N 142 
A1BE1 C30  H25  SING N N 143 
A1BE1 C31  H26  SING N N 144 
A1BE1 C31  H27  SING N N 145 
A1BE1 C35  H28  SING N N 146 
A1BE1 C35  H29  SING N N 147 
A1BE1 C35  H30  SING N N 148 
A1BE1 C36  H31  SING N N 149 
A1BE1 C36  H32  SING N N 150 
A1BE1 C36  H33  SING N N 151 
A1BE1 C37  H34  SING N N 152 
A1BE1 C37  H35  SING N N 153 
A1BE1 C41  H36  SING N N 154 
A1BE1 C41  H37  SING N N 155 
A1BE1 C42  H38  SING N N 156 
A1BE1 C42  H39  SING N N 157 
A1BE1 C46  H40  SING N N 158 
A1BE1 C46  H41  SING N N 159 
A1BE1 C46  H42  SING N N 160 
A1BE1 C47  H43  SING N N 161 
A1BE1 C47  H44  SING N N 162 
A1BE1 C47  H45  SING N N 163 
A1BE1 C48  H46  SING N N 164 
A1BE1 C48  H47  SING N N 165 
A1BE1 C49  H48  SING N N 166 
A1BE1 C49  H49  SING N N 167 
A1BE1 C4L  H50  SING N N 168 
A1BE1 C53  H51  SING N N 169 
A1BE1 C53  H52  SING N N 170 
A1BE1 C53  H53  SING N N 171 
A1BE1 C54  H54  SING N N 172 
A1BE1 C54  H55  SING N N 173 
A1BE1 C54  H56  SING N N 174 
A1BE1 C55  H57  SING N N 175 
A1BE1 C55  H58  SING N N 176 
A1BE1 C56  H59  SING N N 177 
A1BE1 C56  H60  SING N N 178 
A1BE1 C5L  H61  SING N N 179 
A1BE1 C60  H62  SING N N 180 
A1BE1 C60  H63  SING N N 181 
A1BE1 C7L  H64  SING N N 182 
A1BE1 C8   H65  SING N N 183 
A1BE1 C8L  H66  SING N N 184 
A1BE1 CB4  H68  SING N N 185 
A1BE1 CB7  H69  SING N N 186 
A1BE1 CR1  H70  SING N N 187 
A1BE1 CR2  H71  SING N N 188 
A1BE1 CR3  H72  SING N N 189 
A1BE1 CR4  H73  SING N N 190 
A1BE1 CR5  H74  SING N N 191 
A1BE1 CR5  H75  SING N N 192 
A1BE1 N04  H76  SING N N 193 
A1BE1 N05  H77  SING N N 194 
A1BE1 N06  H78  SING N N 195 
A1BE1 N06  H79  SING N N 196 
A1BE1 N29  H80  SING N N 197 
A1BE1 N29  H81  SING N N 198 
A1BE1 N34  H82  SING N N 199 
A1BE1 N34  H83  SING N N 200 
A1BE1 N40  H84  SING N N 201 
A1BE1 N40  H85  SING N N 202 
A1BE1 N45  H86  SING N N 203 
A1BE1 N45  H87  SING N N 204 
A1BE1 N52  H88  SING N N 205 
A1BE1 N52  H89  SING N N 206 
A1BE1 N59  H90  SING N N 207 
A1BE1 N63  H91  SING N N 208 
A1BE1 N63  H92  SING N N 209 
A1BE1 CPR1 H11  SING N N 210 
A1BE1 CPR1 H12  SING N N 211 
A1BE1 CPR2 H1   SING N N 212 
A1BE1 CPR3 H93  SING N N 213 
A1BE1 CPR3 H13  SING N N 214 
A1BE1 CPR3 H67  SING N N 215 
A1BE1 OR8  H96  SING N N 216 
A1BE1 OP5  H95  SING N N 217 
A1BE1 OR7  H94  SING N N 218 
A1BE1 CB10 H101 SING N N 219 
A1BE1 CB10 H100 SING N N 220 
A1BE1 CB10 H102 SING N N 221 
A1BE1 CB11 H99  SING N N 222 
A1BE1 CB11 H98  SING N N 223 
A1BE1 CB11 H97  SING N N 224 
# 
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 
A1BE1 InChI            InChI                1.06    "InChI=1S/C62H90N13O14P.C13H13N6.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;1-2-10-3-5-11(6-4-10)12-9-19(18-17-12)8-7-16-13(14)15;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);3-6,9H,7-8H2,(H4,14,15,16);/q;;+4/p-1/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1" 
A1BE1 InChIKey         InChI                1.06    LZCOEQPAIIHENT-WZHZPDAFSA-M                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                              
A1BE1 SMILES_CANONICAL CACTVS               3.385   "C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[N@+]3=C1C(=C4[C@@H](CCC(N)=O)C(C)(C)C5=[N@@+]4[Co]36(C#Cc7ccc(cc7)c8cn(CCNC(N)=N)nn8)[N@]9C(=C(C)C%10=[N@+]6C(=C5)[C@@H](CCC(N)=O)[C@]%10(C)CC(N)=O)[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]29C)C)O[P](O)(=O)O[C@H]%11[C@@H](O)[C@H](O[C@@H]%11CO)n%12cnc%13cc(C)c(C)cc%12%13"                                                                                                                                                                                                                                                                                                                
A1BE1 SMILES           CACTVS               3.385   "C[CH](CNC(=O)CC[C]1(C)[CH](CC(N)=O)[CH]2[N+]3=C1C(=C4[CH](CCC(N)=O)C(C)(C)C5=[N+]4[Co]36(C#Cc7ccc(cc7)c8cn(CCNC(N)=N)nn8)[N]9C(=C(C)C%10=[N+]6C(=C5)[CH](CCC(N)=O)[C]%10(C)CC(N)=O)[CH](CCC(N)=O)[C](C)(CC(N)=O)[C]29C)C)O[P](O)(=O)O[CH]%11[CH](O)[CH](O[CH]%11CO)n%12cnc%13cc(C)c(C)cc%12%13"                                                                                                                                                                                                                                                                                                                                         
A1BE1 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "[H]/N=C(\N)/NCCn1cc(nn1)c2ccc(cc2)C#C[Co]345N6C7=C(C8=[N+]3C(=CC9=[N+]4C(=C(C1=[N+]5[C@@H]([C@]6([C@@]([C@@H]7CCC(=O)N)(C)CC(=O)N)C)[C@@H]([C@@]1(C)CCC(=O)NCC(C)OP(=O)(O)O[C@@H]1[C@H](O[C@@H]([C@@H]1O)n1cnc2c1cc(c(c2)C)C)CO)CC(=O)N)C)[C@H](C9(C)C)CCC(=O)N)[C@H]([C@]8(C)CC(=O)N)CCC(=O)N)C"                                                                                                                                                                                                                                                                                                                                       
A1BE1 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C7=C(C8=[N+]9C(=CC1=[N+]2[Co]9(N76)([N+]5=C4C(=C2C(C1(C)C)CCC(=O)N)C)C#Cc1ccc(cc1)c1cn(nn1)CCNC(=N)N)C(C8(C)CC(=O)N)CCC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O"                                                                                                                                                                                                                                                                                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1BE1 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "[(2~{R},3~{S},4~{R},5~{S})-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] 1-[3-[(3~{R},4~{R},5~{R},9~{S},14~{S},15~{S},19~{S},20~{S},21~{R})-4,15,20-tris(2-azanyl-2-oxidanylidene-ethyl)-9,14,19-tris(3-azanyl-3-oxidanylidene-propyl)-1-[2-[4-[1-(2-carbamimidamidoethyl)-1,2,3-triazol-4-yl]phenyl]ethynyl]-5,7,10,10,15,17,20,21-octamethyl-22-aza-2,23,24-triazonia-1$l^{5}-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaen-5-yl]propanoylamino]propan-2-yl hydrogen phosphate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BE1 "Create component"   2024-11-01 RCSB 
A1BE1 "Other modification" 2024-11-01 RCSB 
A1BE1 "Modify charge"      2024-12-09 RCSB 
A1BE1 "Initial release"    2025-09-24 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1BE1 
_pdbx_chem_comp_synonyms.name         "3-[(3~{R},4~{S},5~{S},9~{S},10~{S},15~{S},19~{R},20~{R},21~{R})-4,9,20-tris(2-azanyl-2-oxidanylidene-ethyl)-5,15-bis(3-azanyl-3-oxidanylidene-propyl)-1-[2-[4-[1-(2-carbamimidamidoethyl)-1,2,3-triazol-4-yl]phenyl]ethynyl]-19-[3-[2-[[(2~{R},3~{S},4~{R},5~{S})-5-[5,6-di(methyl)benzimidazol-1-yl]-4-$l^{1}-oxidanyl-2-($l^{1}-oxidanylmethyl)oxolan-3-yl]oxy-$l^{1}-oxidanyl-phosphoryl]oxypropylamino]-3-oxidanylidene-propyl]-3,4,7,9,14,14,17,19-octamethyl-2-aza-22,23,24-triazonia-1$l^{5}-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-6,8(24),11,13(23),16,18(22)-hexaen-10-yl]propanamide" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
