data_A1BE0
# 
_chem_comp.id                                    A1BE0 
_chem_comp.name                                  "ethynyl-4-(4-phenyl-2,3,4-triazole)-propanamine-cobalamin" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C75 H102 Co N17 O14 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "[(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] 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-(3-azanylpropyl)-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" 
_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                        1555.625 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BE0 
_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        9E5S 
_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 
A1BE0 C4   C1   C  0 1 N N N N N N 13.342 3.044   31.264 -1.204  -2.309 -0.410 C4   A1BE0 1   
A1BE0 C3   C2   C  0 1 N N S N N N 13.458 4.322   32.080 -0.716  -3.299 0.598  C3   A1BE0 2   
A1BE0 C2   C3   C  0 1 N N S N N N 11.950 4.687   32.263 -0.642  -2.491 1.908  C2   A1BE0 3   
A1BE0 C1   C4   C  0 1 N N R N N N 11.287 4.157   30.945 -0.624  -1.045 1.391  C1   A1BE0 4   
A1BE0 NB1  N1   N  0 1 Y N N N N N 11.275 4.416   25.578 8.919   -2.556 -0.685 NB1  A1BE0 5   
A1BE0 CB2  C5   C  0 1 Y N N N N N 10.942 3.596   26.606 7.884   -3.281 -0.182 CB2  A1BE0 6   
A1BE0 NB3  N2   N  0 1 Y N N N N N 11.954 3.398   27.436 8.333   -4.220 0.599  NB3  A1BE0 7   
A1BE0 C01  C6   C  0 1 Y N N N N N 13.594 -5.536  33.317 -10.522 -1.039 1.144  C01  A1BE0 8   
A1BE0 C02  C7   C  0 1 N N N N N N 13.982 -9.177  33.815 -13.858 -2.133 0.359  C02  A1BE0 9   
A1BE0 C03  C8   C  0 1 N N N N N N 13.023 -9.653  34.926 -14.408 -3.236 1.265  C03  A1BE0 10  
A1BE0 C04  C9   C  0 1 N N N N N N 12.473 -11.064 34.626 -15.724 -3.761 0.686  C04  A1BE0 11  
A1BE0 C05  C10  C  0 1 Y N N N N N 13.241 -6.910  32.817 -11.416 -1.569 0.258  C05  A1BE0 12  
A1BE0 C10  C11  C  0 1 N N N N N N 12.716 -0.252  27.191 -2.569  2.114  -3.024 C10  A1BE0 13  
A1BE0 C11  C12  C  0 1 N N N N N N 11.345 -0.058  27.173 -2.486  2.837  -1.844 C11  A1BE0 14  
A1BE0 C12  C13  C  0 1 N N N N N N 10.407 -1.055  26.533 -2.703  4.336  -1.844 C12  A1BE0 15  
A1BE0 C13  C14  C  0 1 N N S N N N 9.077  -0.229  26.541 -2.368  4.717  -0.408 C13  A1BE0 16  
A1BE0 C14  C15  C  0 1 N N N N N N 9.310  0.720   27.720 -2.060  3.372  0.230  C14  A1BE0 17  
A1BE0 C15  C16  C  0 1 N N N N N N 8.309  1.359   28.429 -1.638  3.382  1.533  C15  A1BE0 18  
A1BE0 C16  C17  C  0 1 N N N N N N 8.623  2.283   29.503 -1.431  2.138  2.133  C16  A1BE0 19  
A1BE0 C17  C18  C  0 1 N N R N N N 7.646  3.131   30.358 -1.081  1.821  3.557  C17  A1BE0 20  
A1BE0 C18  C19  C  0 1 N N R N N N 8.635  4.196   30.910 -0.694  0.327  3.509  C18  A1BE0 21  
A1BE0 C19  C20  C  0 1 N N R N N N 9.934  3.414   31.076 -1.459  -0.118 2.255  C19  A1BE0 22  
A1BE0 C1L  C21  C  0 1 N N N N N N 11.679 0.291   30.366 -3.871  0.227  0.025  C1L  A1BE0 23  
A1BE0 C20  C22  C  0 1 N N N N N N 11.158 5.225   29.863 0.800   -0.528 1.236  C20  A1BE0 24  
A1BE0 C25  C23  C  0 1 N N N N N N 11.656 6.184   32.453 0.649   -2.793 2.663  C25  A1BE0 25  
A1BE0 C26  C24  C  0 1 N N N N N N 11.423 3.820   33.442 -1.862  -2.741 2.786  C26  A1BE0 26  
A1BE0 C27  C25  C  0 1 N N N N N N 12.371 3.733   34.616 -1.828  -4.156 3.301  C27  A1BE0 27  
A1BE0 C2L  C26  C  0 1 N N N N N N 11.983 -0.764  30.909 -5.009  0.010  0.216  C2L  A1BE0 28  
A1BE0 C30  C27  C  0 1 N N N N N N 14.409 5.364   31.444 0.674   -3.807 0.213  C30  A1BE0 29  
A1BE0 C31  C28  C  0 1 N N N N N N 15.048 6.320   32.457 0.574   -4.655 -1.057 C31  A1BE0 30  
A1BE0 C32  C29  C  0 1 N N N N N N 16.114 7.214   31.842 1.908   -5.296 -1.339 C32  A1BE0 31  
A1BE0 C35  C30  C  0 1 N N N N N N 15.365 1.845   32.167 -1.347  -3.760 -2.431 C35  A1BE0 32  
A1BE0 C36  C31  C  0 1 N N N N N N 16.965 0.445   29.620 -0.728  -1.933 -4.602 C36  A1BE0 33  
A1BE0 C37  C32  C  0 1 N N N N N N 15.125 -1.121  30.190 -3.176  -2.315 -4.198 C37  A1BE0 34  
A1BE0 C38  C33  C  0 1 N N N N N N 15.953 -2.297  29.735 -3.563  -2.216 -5.652 C38  A1BE0 35  
A1BE0 C3L  C34  C  0 1 Y N N N N N 12.384 -2.019  31.495 -6.397  -0.254 0.450  C3L  A1BE0 36  
A1BE0 C41  C35  C  0 1 N N N N N N 15.815 1.134   27.023 -1.195  0.544  -5.306 C41  A1BE0 37  
A1BE0 C42  C36  C  0 1 N N N N N N 15.211 1.519   25.680 -1.508  1.992  -5.691 C42  A1BE0 38  
A1BE0 C43  C37  C  0 1 N N N N N N 16.176 2.400   24.921 -0.446  2.503  -6.630 C43  A1BE0 39  
A1BE0 C46  C38  C  0 1 N N N N N N 10.312 -2.230  27.534 -4.152  4.670  -2.177 C46  A1BE0 40  
A1BE0 C47  C39  C  0 1 N N N N N N 10.925 -1.651  25.216 -1.752  5.006  -2.830 C47  A1BE0 41  
A1BE0 C48  C40  C  0 1 N N N N N N 8.783  0.635   25.294 -1.141  5.624  -0.361 C48  A1BE0 42  
A1BE0 C49  C41  C  0 1 N N N N N N 8.155  -0.112  24.112 -1.586  7.087  -0.416 C49  A1BE0 43  
A1BE0 C4L  C42  C  0 1 Y N N N N N 12.993 -2.023  32.770 -6.965  0.041  1.691  C4L  A1BE0 44  
A1BE0 C5   C43  C  0 1 N N N N N N 14.473 2.152   30.972 -1.448  -2.442 -1.727 C5   A1BE0 45  
A1BE0 C50  C44  C  0 1 N N N N N N 7.267  -1.217  24.628 -0.372  7.980  -0.442 C50  A1BE0 46  
A1BE0 C53  C45  C  0 1 N N N N N N 6.878  0.892   28.188 -1.412  4.669  2.273  C53  A1BE0 47  
A1BE0 C54  C46  C  0 1 N N N N N N 7.127  2.186   31.473 -2.285  2.037  4.470  C54  A1BE0 48  
A1BE0 C55  C47  C  0 1 N N N N N N 6.467  3.864   29.670 0.103   2.665  4.023  C55  A1BE0 49  
A1BE0 C56  C48  C  0 1 N N N N N N 6.894  4.418   28.318 1.290   2.440  3.084  C56  A1BE0 50  
A1BE0 C57  C49  C  0 1 N N N N N N 5.722  4.571   27.360 2.487   3.196  3.599  C57  A1BE0 51  
A1BE0 C5L  C50  C  0 1 Y N N N N N 13.397 -3.186  33.396 -8.300  -0.213 1.914  C5L  A1BE0 52  
A1BE0 C6   C51  C  0 1 N N N N N N 14.436 1.295   29.880 -1.768  -1.258 -2.423 C6   A1BE0 53  
A1BE0 C60  C52  C  0 1 N N N N N N 8.159  4.959   32.174 -1.205  -0.413 4.739  C60  A1BE0 54  
A1BE0 C61  C53  C  0 1 N N N N N N 8.188  6.470   32.050 -0.409  0.009  5.946  C61  A1BE0 55  
A1BE0 C6L  C54  C  0 1 Y N N N N N 13.184 -4.392  32.730 -9.084  -0.765 0.902  C6L  A1BE0 56  
A1BE0 C7   C55  C  0 1 N N S N N N 15.467 0.207   29.449 -1.984  -1.400 -3.925 C7   A1BE0 57  
A1BE0 C7L  C56  C  0 1 Y N N N N N 12.608 -4.441  31.476 -8.517  -1.061 -0.338 C7L  A1BE0 58  
A1BE0 C8   C57  C  0 1 N N S N N N 15.118 0.106   27.940 -2.278  0.023  -4.367 C8   A1BE0 59  
A1BE0 C8L  C58  C  0 1 Y N N N N N 12.204 -3.262  30.854 -7.184  -0.802 -0.565 C8L  A1BE0 60  
A1BE0 C9   C59  C  0 1 N N N N N N 13.642 0.434   27.960 -2.255  0.779  -3.054 C9   A1BE0 61  
A1BE0 CB4  C60  C  0 1 Y N N N N N 14.330 4.302   27.375 10.662  -4.911 1.317  CB4  A1BE0 62  
A1BE0 CB5  C61  C  0 1 Y N N N N N 15.196 5.113   26.643 11.983  -4.600 1.165  CB5  A1BE0 63  
A1BE0 CB6  C62  C  0 1 Y N N N N N 14.758 5.757   25.466 12.373  -3.544 0.353  CB6  A1BE0 64  
A1BE0 CB7  C63  C  0 1 Y N N N N N 13.444 5.593   25.009 11.431  -2.791 -0.315 CB7  A1BE0 65  
A1BE0 CB8  C64  C  0 1 Y N N N N N 12.598 4.774   25.764 10.083  -3.093 -0.173 CB8  A1BE0 66  
A1BE0 CB9  C65  C  0 1 Y N N N N N 13.021 4.135   26.923 9.689   -4.161 0.650  CB9  A1BE0 67  
A1BE0 CR1  C66  C  0 1 N N S N N N 10.408 4.851   24.503 8.818   -1.420 -1.604 CR1  A1BE0 68  
A1BE0 CR2  C67  C  0 1 N N R N N N 9.702  6.149   24.929 8.829   -0.100 -0.809 CR2  A1BE0 69  
A1BE0 CR3  C68  C  0 1 N N S N N N 8.340  6.042   24.273 7.450   0.537  -1.110 CR3  A1BE0 70  
A1BE0 CR4  C69  C  0 1 N N R N N N 8.102  4.543   24.126 6.620   -0.689 -1.570 CR4  A1BE0 71  
A1BE0 CR5  C70  C  0 1 N N N N N N 7.590  4.085   22.800 5.462   -0.249 -2.468 CR5  A1BE0 72  
A1BE0 N01  N3   N  0 1 Y N N N N N 14.483 -5.556  34.483 -11.208 -0.811 2.278  N01  A1BE0 73  
A1BE0 N02  N4   N  0 1 Y N N N N N 14.728 -6.941  34.806 -12.430 -1.172 2.103  N02  A1BE0 74  
A1BE0 N03  N5   N  0 1 Y N N N N N 13.990 -7.704  33.813 -12.598 -1.630 0.913  N03  A1BE0 75  
A1BE0 N04  N6   N  0 1 N N N N N N 11.148 -11.224 35.249 -16.253 -4.820 1.556  N04  A1BE0 76  
A1BE0 N21  N7   N  0 1 N N N N N N 12.240 3.064   30.574 -1.338  -1.048 0.119  N21  A1BE0 77  
A1BE0 N22  N8   N  0 1 N N N N N N 13.372 1.305   28.953 -1.972  -0.015 -2.006 N22  A1BE0 78  
A1BE0 N23  N9   N  0 1 N N N N N N 10.686 0.814   27.956 -2.210  2.362  -0.635 N23  A1BE0 79  
A1BE0 N24  N10  N  0 1 N N N N N N 9.850  2.399   29.987 -1.602  1.062  1.400  N24  A1BE0 80  
A1BE0 N29  N11  N  0 1 N N N N N N 12.829 4.882   35.061 -2.813  -4.605 4.104  N29  A1BE0 81  
A1BE0 N34  N12  N  0 1 N N N N N N 15.798 8.517   31.791 2.059   -6.093 -2.416 N34  A1BE0 82  
A1BE0 N40  N13  N  0 1 N N N N N N 16.794 -2.813  30.631 -4.658  -2.859 -6.103 N40  A1BE0 83  
A1BE0 N45  N14  N  0 1 N N N N N N 15.983 2.533   23.619 -0.515  3.762  -7.104 N45  A1BE0 84  
A1BE0 N52  N15  N  0 1 N N N N N N 5.973  -0.987  24.586 -0.519  9.318  -0.389 N52  A1BE0 85  
A1BE0 N59  N16  N  0 1 N N N N N N 5.031  5.695   27.424 3.588   3.319  2.830  N59  A1BE0 86  
A1BE0 N63  N17  N  0 1 N N N N N N 7.952  7.135   33.188 -0.798  -0.374 7.178  N63  A1BE0 87  
A1BE0 O28  O1   O  0 1 N N N N N N 12.854 2.644   34.996 -0.914  -4.892 2.994  O28  A1BE0 88  
A1BE0 O33  O2   O  0 1 N N N N N N 17.125 6.762   31.339 2.847   -5.094 -0.598 O33  A1BE0 89  
A1BE0 O39  O3   O  0 1 N N N N N N 15.721 -2.877  28.638 -2.888  -1.559 -6.415 O39  A1BE0 90  
A1BE0 O44  O4   O  0 1 N N N N N N 17.301 2.667   25.396 0.472   1.781  -6.958 O44  A1BE0 91  
A1BE0 O51  O5   O  0 1 N N N N N N 7.728  -2.361  24.734 0.737   7.494  -0.511 O51  A1BE0 92  
A1BE0 O58  O6   O  0 1 N N N N N N 5.450  3.660   26.560 2.461   3.694  4.704  O58  A1BE0 93  
A1BE0 O62  O7   O  0 1 N N N N N N 8.590  7.048   31.012 0.583   0.694  5.809  O62  A1BE0 94  
A1BE0 OP2  O8   O  0 1 N N N N N N 7.315  6.561   25.115 6.889   1.120  0.067  OP2  A1BE0 95  
A1BE0 OP3  O9   O  0 1 N N N N N N 5.144  7.682   25.464 6.150   3.033  1.712  OP3  A1BE0 96  
A1BE0 OP4  O10  O  0 1 N N N N N N 6.260  7.691   23.181 5.390   3.002  -0.695 OP4  A1BE0 97  
A1BE0 OP5  O11  O  0 1 N N N N N N 7.088  9.109   25.158 7.812   3.560  -0.257 OP5  A1BE0 98  
A1BE0 OR6  O12  O  0 1 N N N N N N 9.386  3.902   24.337 7.571   -1.478 -2.317 OR6  A1BE0 99  
A1BE0 OR7  O13  O  0 1 N N N N N N 9.490  6.140   26.328 8.965   -0.359 0.590  OR7  A1BE0 100 
A1BE0 OR8  O14  O  0 1 N N N N N N 6.738  2.942   22.916 4.665   -1.385 -2.808 OR8  A1BE0 101 
A1BE0 P1   P1   P  0 1 N N N N N N 6.482  7.859   24.638 6.535   2.686  0.188  P1   A1BE0 102 
A1BE0 CB10 C71  C  0 0 N N N N N N 16.619 5.309   27.108 13.028  -5.411 1.887  CB10 A1BE0 103 
A1BE0 CB11 C72  C  0 0 N N N N N N 15.712 6.635   24.692 13.837  -3.218 0.201  CB11 A1BE0 104 
A1BE0 CO1  CO1  CO 2 0 N N N N N N 11.556 1.864   29.319 -2.042  0.575  -0.283 CO1  A1BE0 105 
A1BE0 CPR1 C73  C  0 0 N N N N N N 3.889  5.975   26.574 4.694   4.175  3.267  CPR1 A1BE0 106 
A1BE0 CPR2 C74  C  0 0 N N R N N N 4.202  6.605   25.223 5.702   4.326  2.126  CPR2 A1BE0 107 
A1BE0 CPR3 C75  C  0 0 N N N N N N 2.960  7.239   24.646 6.898   5.149  2.608  CPR3 A1BE0 108 
A1BE0 H2   H2   H  0 1 N N N N N N 13.860 4.060   33.070 -1.416  -4.122 0.695  H2   A1BE0 109 
A1BE0 H3   H3   H  0 1 N N N N N N 9.964  3.156   26.733 6.841   -3.103 -0.399 H3   A1BE0 110 
A1BE0 H4   H4   H  0 1 N N N N N N 13.635 -9.549  32.839 -13.681 -2.536 -0.638 H4   A1BE0 111 
A1BE0 H5   H5   H  0 1 N N N N N N 14.996 -9.555  34.012 -14.579 -1.318 0.299  H5   A1BE0 112 
A1BE0 H6   H6   H  0 1 N N N N N N 13.566 -9.676  35.882 -13.687 -4.051 1.324  H6   A1BE0 113 
A1BE0 H7   H7   H  0 1 N N N N N N 12.181 -8.948  34.999 -14.585 -2.833 2.262  H7   A1BE0 114 
A1BE0 H8   H8   H  0 1 N N N N N N 12.384 -11.198 33.538 -16.445 -2.946 0.626  H8   A1BE0 115 
A1BE0 H9   H9   H  0 1 N N N N N N 13.162 -11.819 35.033 -15.547 -4.164 -0.311 H9   A1BE0 116 
A1BE0 H10  H10  H  0 1 N N N N N N 12.628 -7.221  31.984 -11.220 -1.876 -0.758 H10  A1BE0 117 
A1BE0 H11  H11  H  0 1 N N N N N N 13.104 -1.019  26.537 -2.878  2.615  -3.936 H11  A1BE0 118 
A1BE0 H12  H12  H  0 1 N N N N N N 8.226  -0.894  26.749 -3.208  5.187  0.083  H12  A1BE0 119 
A1BE0 H14  H14  H  0 1 N N N N N N 8.792  4.941   30.116 0.371   0.190  3.371  H14  A1BE0 120 
A1BE0 H15  H15  H  0 1 N N N N N N 9.914  2.901   32.049 -2.427  -0.538 2.500  H15  A1BE0 121 
A1BE0 H16  H16  H  0 1 N N N N N N 10.447 5.997   30.192 1.257   -0.421 2.219  H16  A1BE0 122 
A1BE0 H17  H17  H  0 1 N N N N N N 12.141 5.684   29.682 1.380   -1.234 0.641  H17  A1BE0 123 
A1BE0 H18  H18  H  0 1 N N N N N N 10.793 4.763   28.934 0.783   0.440  0.735  H18  A1BE0 124 
A1BE0 H19  H19  H  0 1 N N N N N N 12.129 6.536   33.382 1.499   -2.418 2.094  H19  A1BE0 125 
A1BE0 H20  H20  H  0 1 N N N N N N 12.060 6.748   31.599 0.622   -2.307 3.638  H20  A1BE0 126 
A1BE0 H21  H21  H  0 1 N N N N N N 10.569 6.339   32.514 0.748   -3.871 2.796  H21  A1BE0 127 
A1BE0 H22  H22  H  0 1 N N N N N N 10.476 4.255   33.794 -1.852  -2.047 3.627  H22  A1BE0 128 
A1BE0 H23  H23  H  0 1 N N N N N N 11.242 2.802   33.068 -2.768  -2.589 2.200  H23  A1BE0 129 
A1BE0 H24  H24  H  0 1 N N N N N N 15.213 4.826   30.921 1.334   -2.959 0.032  H24  A1BE0 130 
A1BE0 H25  H25  H  0 1 N N N N N N 13.835 5.960   30.719 1.076   -4.414 1.024  H25  A1BE0 131 
A1BE0 H26  H26  H  0 1 N N N N N N 14.259 6.958   32.883 -0.179  -5.430 -0.918 H26  A1BE0 132 
A1BE0 H27  H27  H  0 1 N N N N N N 15.510 5.724   33.258 0.291   -4.020 -1.896 H27  A1BE0 133 
A1BE0 H28  H28  H  0 1 N N N N N N 15.254 2.638   32.922 -1.198  -4.553 -1.697 H28  A1BE0 134 
A1BE0 H29  H29  H  0 1 N N N N N N 15.072 0.879   32.604 -2.266  -3.947 -2.986 H29  A1BE0 135 
A1BE0 H30  H30  H  0 1 N N N N N N 16.414 1.796   31.839 -0.503  -3.741 -3.121 H30  A1BE0 136 
A1BE0 H31  H31  H  0 1 N N N N N N 17.206 0.516   30.691 -0.523  -2.942 -4.244 H31  A1BE0 137 
A1BE0 H32  H32  H  0 1 N N N N N N 17.522 -0.392  29.173 -0.878  -1.954 -5.681 H32  A1BE0 138 
A1BE0 H33  H33  H  0 1 N N N N N N 17.247 1.383   29.118 0.115   -1.284 -4.365 H33  A1BE0 139 
A1BE0 H34  H34  H  0 1 N N N N N N 15.295 -0.972  31.267 -4.018  -2.009 -3.577 H34  A1BE0 140 
A1BE0 H35  H35  H  0 1 N N N N N N 14.064 -1.354  30.015 -2.906  -3.344 -3.963 H35  A1BE0 141 
A1BE0 H36  H36  H  0 1 N N N N N N 16.819 0.736   26.813 -1.165  -0.072 -6.205 H36  A1BE0 142 
A1BE0 H37  H37  H  0 1 N N N N N N 15.903 2.063   27.605 -0.228  0.503  -4.805 H37  A1BE0 143 
A1BE0 H38  H38  H  0 1 N N N N N N 14.270 2.065   25.845 -2.480  2.034  -6.184 H38  A1BE0 144 
A1BE0 H39  H39  H  0 1 N N N N N N 15.009 0.609   25.096 -1.528  2.610  -4.794 H39  A1BE0 145 
A1BE0 H40  H40  H  0 1 N N N N N N 9.944  -1.859  28.502 -4.316  5.741  -2.053 H40  A1BE0 146 
A1BE0 H41  H41  H  0 1 N N N N N N 9.618  -2.989  27.144 -4.362  4.388  -3.209 H41  A1BE0 147 
A1BE0 H42  H42  H  0 1 N N N N N N 11.307 -2.679  27.668 -4.815  4.121  -1.508 H42  A1BE0 148 
A1BE0 H43  H43  H  0 1 N N N N N N 11.863 -2.194  25.403 -0.733  4.668  -2.639 H43  A1BE0 149 
A1BE0 H44  H44  H  0 1 N N N N N N 10.175 -2.345  24.808 -2.038  4.742  -3.848 H44  A1BE0 150 
A1BE0 H45  H45  H  0 1 N N N N N N 11.107 -0.841  24.494 -1.804  6.088  -2.707 H45  A1BE0 151 
A1BE0 H46  H46  H  0 1 N N N N N N 9.732  1.073   24.953 -0.593  5.445  0.564  H46  A1BE0 152 
A1BE0 H47  H47  H  0 1 N N N N N N 8.094  1.439   25.592 -0.497  5.407  -1.213 H47  A1BE0 153 
A1BE0 H48  H48  H  0 1 N N N N N N 8.951  -0.543  23.487 -2.178  7.253  -1.315 H48  A1BE0 154 
A1BE0 H49  H49  H  0 1 N N N N N N 7.556  0.589   23.512 -2.187  7.317  0.463  H49  A1BE0 155 
A1BE0 H50  H50  H  0 1 N N N N N N 13.149 -1.081  33.274 -6.358  0.468  2.475  H50  A1BE0 156 
A1BE0 H52  H52  H  0 1 N N N N N N 6.190  1.481   28.812 -1.734  5.506  1.654  H52  A1BE0 157 
A1BE0 H53  H53  H  0 1 N N N N N N 6.621  1.030   27.127 -1.986  4.661  3.200  H53  A1BE0 158 
A1BE0 H54  H54  H  0 1 N N N N N N 6.791  -0.173  28.451 -0.352  4.775  2.504  H54  A1BE0 159 
A1BE0 H55  H55  H  0 1 N N N N N N 6.424  2.732   32.119 -3.109  1.405  4.139  H55  A1BE0 160 
A1BE0 H56  H56  H  0 1 N N N N N N 6.614  1.327   31.016 -2.015  1.777  5.494  H56  A1BE0 161 
A1BE0 H57  H57  H  0 1 N N N N N N 7.976  1.828   32.075 -2.589  3.083  4.429  H57  A1BE0 162 
A1BE0 H58  H58  H  0 1 N N N N N N 6.134  4.693   30.311 -0.175  3.719  4.011  H58  A1BE0 163 
A1BE0 H59  H59  H  0 1 N N N N N N 5.637  3.157   29.525 0.380   2.374  5.036  H59  A1BE0 164 
A1BE0 H60  H60  H  0 1 N N N N N N 7.629  3.732   27.871 1.523   1.376  3.042  H60  A1BE0 165 
A1BE0 H61  H61  H  0 1 N N N N N N 7.357  5.404   28.470 1.036   2.796  2.086  H61  A1BE0 166 
A1BE0 H62  H62  H  0 1 N N N N N N 13.863 -3.162  34.370 -8.740  0.016  2.874  H62  A1BE0 167 
A1BE0 H64  H64  H  0 1 N N N N N N 7.125  4.653   32.390 -2.257  -0.174 4.896  H64  A1BE0 168 
A1BE0 H65  H65  H  0 1 N N N N N N 8.810  4.671   33.013 -1.095  -1.487 4.588  H65  A1BE0 169 
A1BE0 H66  H66  H  0 1 N N N N N N 12.471 -5.390  30.979 -9.125  -1.489 -1.121 H66  A1BE0 170 
A1BE0 H67  H67  H  0 1 N N N N N N 15.290 -0.917  27.574 -3.260  0.092  -4.825 H67  A1BE0 171 
A1BE0 H68  H68  H  0 1 N N N N N N 11.750 -3.300  29.875 -6.746  -1.031 -1.525 H68  A1BE0 172 
A1BE0 H70  H70  H  0 1 N N N N N N 14.667 3.812   28.276 10.369  -5.734 1.951  H70  A1BE0 173 
A1BE0 H71  H71  H  0 1 N N N N N N 13.098 6.080   24.109 11.740  -1.971 -0.945 H71  A1BE0 174 
A1BE0 H72  H72  H  0 1 N N N N N N 10.973 5.016   23.574 9.651   -1.436 -2.307 H72  A1BE0 175 
A1BE0 H73  H73  H  0 1 N N N N N N 10.251 7.035   24.579 9.634   0.548  -1.156 H73  A1BE0 176 
A1BE0 H74  H74  H  0 1 N N N N N N 8.347  6.528   23.286 7.529   1.276  -1.908 H74  A1BE0 177 
A1BE0 H75  H75  H  0 1 N N N N N N 7.399  4.223   24.909 6.250   -1.247 -0.710 H75  A1BE0 178 
A1BE0 H76  H76  H  0 1 N N N N N N 8.446  3.825   22.160 4.849   0.480  -1.939 H76  A1BE0 179 
A1BE0 H77  H77  H  0 1 N N N N N N 7.022  4.905   22.337 5.858   0.202  -3.378 H77  A1BE0 180 
A1BE0 H78  H78  H  0 1 N N N N N N 10.795 -12.139 35.053 -17.122 -5.184 1.195  H78  A1BE0 181 
A1BE0 H79  H79  H  0 1 N N N N N N 11.228 -11.103 36.238 -15.576 -5.558 1.679  H79  A1BE0 182 
A1BE0 H81  H81  H  0 1 N N N N N N 13.581 4.899   35.719 -3.545  -4.016 4.349  H81  A1BE0 183 
A1BE0 H82  H82  H  0 1 N N N N N N 12.425 5.739   34.741 -2.792  -5.516 4.435  H82  A1BE0 184 
A1BE0 H83  H83  H  0 1 N N N N N N 16.405 9.161   31.325 1.308   -6.254 -3.009 H83  A1BE0 185 
A1BE0 H84  H84  H  0 1 N N N N N N 14.956 8.844   32.219 2.918   -6.505 -2.598 H84  A1BE0 186 
A1BE0 H85  H85  H  0 1 N N N N N N 17.258 -3.679  30.441 -5.198  -3.385 -5.492 H85  A1BE0 187 
A1BE0 H86  H86  H  0 1 N N N N N N 16.961 -2.335  31.493 -4.907  -2.796 -7.038 H86  A1BE0 188 
A1BE0 H87  H87  H  0 1 N N N N N N 16.731 2.843   23.032 0.169   4.091  -7.708 H87  A1BE0 189 
A1BE0 H88  H88  H  0 1 N N N N N N 15.089 2.324   23.222 -1.248  4.340  -6.841 H88  A1BE0 190 
A1BE0 H89  H89  H  0 1 N N N N N N 5.328  -1.749  24.640 -1.406  9.710  -0.407 H89  A1BE0 191 
A1BE0 H90  H90  H  0 1 N N N N N N 5.634  -0.050  24.500 0.262   9.890  -0.332 H90  A1BE0 192 
A1BE0 H91  H91  H  0 1 N N N N N N 5.309  6.387   28.091 3.648   2.841  1.989  H91  A1BE0 193 
A1BE0 H92  H92  H  0 1 N N N N N N 8.096  8.124   33.228 -1.592  -0.921 7.288  H92  A1BE0 194 
A1BE0 H93  H93  H  0 1 N N N N N N 7.632  6.643   33.998 -0.286  -0.102 7.956  H93  A1BE0 195 
A1BE0 H94  H94  H  0 1 N N N N N N 7.274  9.696   24.435 8.601   3.404  0.280  H94  A1BE0 196 
A1BE0 H13  H13  H  0 1 N N N N N N 3.223  6.661   27.119 4.307   5.156  3.542  H13  A1BE0 197 
A1BE0 H51  H51  H  0 1 N N N N N N 3.366  5.025   26.390 5.185   3.723  4.128  H51  A1BE0 198 
A1BE0 H1   H1   H  0 1 N N N N N N 4.613  5.854   24.532 5.227   4.832  1.286  H1   A1BE0 199 
A1BE0 H80  H80  H  0 1 N N N N N N 2.210  6.460   24.444 6.557   6.135  2.924  H80  A1BE0 200 
A1BE0 H63  H63  H  0 1 N N N N N N 2.551  7.964   25.365 7.373   4.643  3.448  H63  A1BE0 201 
A1BE0 H69  H69  H  0 1 N N N N N N 3.214  7.755   23.708 7.617   5.257  1.796  H69  A1BE0 202 
A1BE0 H96  H96  H  0 1 N N N N N N 10.325 6.206   26.776 9.786   -0.811 0.828  H96  A1BE0 203 
A1BE0 H95  H95  H  0 1 N N N N N N 6.435  2.684   22.054 3.983   -1.204 -3.469 H95  A1BE0 204 
A1BE0 H99  H99  H  0 1 N N N N N N 16.669 6.178   27.781 13.338  -6.246 1.259  H99  A1BE0 205 
A1BE0 H97  H97  H  0 1 N N N N N N 16.956 4.410   27.645 13.890  -4.781 2.106  H97  A1BE0 206 
A1BE0 H98  H98  H  0 1 N N N N N N 17.269 5.482   26.237 12.611  -5.793 2.819  H98  A1BE0 207 
A1BE0 H102 H102 H  0 0 N N N N N N 15.645 7.668   25.065 14.248  -3.779 -0.638 H102 A1BE0 208 
A1BE0 H100 H100 H  0 0 N N N N N N 16.739 6.264   24.822 13.954  -2.150 0.017  H100 A1BE0 209 
A1BE0 H101 H101 H  0 0 N N N N N N 15.447 6.613   23.625 14.366  -3.490 1.114  H101 A1BE0 210 
# 
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 
A1BE0 CR5  OR8  SING N N 1   
A1BE0 CR5  CR4  SING N N 2   
A1BE0 OP4  P1   DOUB N N 3   
A1BE0 N45  C43  SING N N 4   
A1BE0 C49  C50  SING N N 5   
A1BE0 C49  C48  SING N N 6   
A1BE0 CR4  CR3  SING N N 7   
A1BE0 CR4  OR6  SING N N 8   
A1BE0 CR3  CR2  SING N N 9   
A1BE0 CR3  OP2  SING N N 10  
A1BE0 OR6  CR1  SING N N 11  
A1BE0 CR1  CR2  SING N N 12  
A1BE0 CR1  NB1  SING N N 13  
A1BE0 N52  C50  SING N N 14  
A1BE0 C50  O51  DOUB N N 15  
A1BE0 P1   OP2  SING N N 16  
A1BE0 P1   OP5  SING N N 17  
A1BE0 P1   OP3  SING N N 18  
A1BE0 CPR3 CPR2 SING N N 19  
A1BE0 CB11 CB6  SING N N 20  
A1BE0 C43  O44  DOUB N N 21  
A1BE0 C43  C42  SING N N 22  
A1BE0 CR2  OR7  SING N N 23  
A1BE0 CB7  CB6  DOUB Y N 24  
A1BE0 CB7  CB8  SING Y N 25  
A1BE0 C47  C12  SING N N 26  
A1BE0 CPR2 OP3  SING N N 27  
A1BE0 CPR2 CPR1 SING N N 28  
A1BE0 C48  C13  SING N N 29  
A1BE0 CB6  CB5  SING Y N 30  
A1BE0 NB1  CB8  SING Y N 31  
A1BE0 NB1  CB2  SING Y N 32  
A1BE0 C42  C41  SING N N 33  
A1BE0 CB8  CB9  DOUB Y N 34  
A1BE0 C12  C13  SING N N 35  
A1BE0 C12  C11  SING N N 36  
A1BE0 C12  C46  SING N N 37  
A1BE0 C13  C14  SING N N 38  
A1BE0 O58  C57  DOUB N N 39  
A1BE0 CPR1 N59  SING N N 40  
A1BE0 CB2  NB3  DOUB Y N 41  
A1BE0 CB5  CB10 SING N N 42  
A1BE0 CB5  CB4  DOUB Y N 43  
A1BE0 CB9  CB4  SING Y N 44  
A1BE0 CB9  NB3  SING Y N 45  
A1BE0 C41  C8   SING N N 46  
A1BE0 C11  C10  SING N N 47  
A1BE0 C11  N23  DOUB N N 48  
A1BE0 C10  C9   DOUB N N 49  
A1BE0 C57  N59  SING N N 50  
A1BE0 C57  C56  SING N N 51  
A1BE0 C14  N23  SING N N 52  
A1BE0 C14  C15  DOUB N N 53  
A1BE0 C8   C9   SING N N 54  
A1BE0 C8   C7   SING N N 55  
A1BE0 N23  CO1  SING N N 56  
A1BE0 C9   N22  SING N N 57  
A1BE0 C53  C15  SING N N 58  
A1BE0 C56  C55  SING N N 59  
A1BE0 C15  C16  SING N N 60  
A1BE0 O39  C38  DOUB N N 61  
A1BE0 N22  CO1  SING N N 62  
A1BE0 N22  C6   DOUB N N 63  
A1BE0 CO1  N24  SING N N 64  
A1BE0 CO1  C1L  SING N N 65  
A1BE0 CO1  N21  SING N N 66  
A1BE0 C7   C36  SING N N 67  
A1BE0 C7   C6   SING N N 68  
A1BE0 C7   C37  SING N N 69  
A1BE0 C16  N24  DOUB N N 70  
A1BE0 C16  C17  SING N N 71  
A1BE0 C55  C17  SING N N 72  
A1BE0 C38  C37  SING N N 73  
A1BE0 C38  N40  SING N N 74  
A1BE0 C20  C1   SING N N 75  
A1BE0 C6   C5   SING N N 76  
A1BE0 N24  C19  SING N N 77  
A1BE0 C17  C18  SING N N 78  
A1BE0 C17  C54  SING N N 79  
A1BE0 C1L  C2L  TRIP N N 80  
A1BE0 N21  C1   SING N N 81  
A1BE0 N21  C4   SING N N 82  
A1BE0 C8L  C7L  DOUB Y N 83  
A1BE0 C8L  C3L  SING Y N 84  
A1BE0 C2L  C3L  SING N N 85  
A1BE0 C18  C19  SING N N 86  
A1BE0 C18  C60  SING N N 87  
A1BE0 C1   C19  SING N N 88  
A1BE0 C1   C2   SING N N 89  
A1BE0 C5   C4   DOUB N N 90  
A1BE0 C5   C35  SING N N 91  
A1BE0 O62  C61  DOUB N N 92  
A1BE0 C4   C3   SING N N 93  
A1BE0 O33  C32  DOUB N N 94  
A1BE0 C30  C3   SING N N 95  
A1BE0 C30  C31  SING N N 96  
A1BE0 C7L  C6L  SING Y N 97  
A1BE0 C3L  C4L  DOUB Y N 98  
A1BE0 N34  C32  SING N N 99  
A1BE0 C32  C31  SING N N 100 
A1BE0 C61  C60  SING N N 101 
A1BE0 C61  N63  SING N N 102 
A1BE0 C3   C2   SING N N 103 
A1BE0 C2   C25  SING N N 104 
A1BE0 C2   C26  SING N N 105 
A1BE0 C6L  C01  SING N N 106 
A1BE0 C6L  C5L  DOUB Y N 107 
A1BE0 C4L  C5L  SING Y N 108 
A1BE0 C05  C01  DOUB Y N 109 
A1BE0 C05  N03  SING Y N 110 
A1BE0 C01  N01  SING Y N 111 
A1BE0 C26  C27  SING N N 112 
A1BE0 N03  C02  SING N N 113 
A1BE0 N03  N02  SING Y N 114 
A1BE0 C02  C03  SING N N 115 
A1BE0 N01  N02  DOUB Y N 116 
A1BE0 C27  O28  DOUB N N 117 
A1BE0 C27  N29  SING N N 118 
A1BE0 C04  C03  SING N N 119 
A1BE0 C04  N04  SING N N 120 
A1BE0 C3   H2   SING N N 121 
A1BE0 CB2  H3   SING N N 122 
A1BE0 C02  H4   SING N N 123 
A1BE0 C02  H5   SING N N 124 
A1BE0 C03  H6   SING N N 125 
A1BE0 C03  H7   SING N N 126 
A1BE0 C04  H8   SING N N 127 
A1BE0 C04  H9   SING N N 128 
A1BE0 C05  H10  SING N N 129 
A1BE0 C10  H11  SING N N 130 
A1BE0 C13  H12  SING N N 131 
A1BE0 C18  H14  SING N N 132 
A1BE0 C19  H15  SING N N 133 
A1BE0 C20  H16  SING N N 134 
A1BE0 C20  H17  SING N N 135 
A1BE0 C20  H18  SING N N 136 
A1BE0 C25  H19  SING N N 137 
A1BE0 C25  H20  SING N N 138 
A1BE0 C25  H21  SING N N 139 
A1BE0 C26  H22  SING N N 140 
A1BE0 C26  H23  SING N N 141 
A1BE0 C30  H24  SING N N 142 
A1BE0 C30  H25  SING N N 143 
A1BE0 C31  H26  SING N N 144 
A1BE0 C31  H27  SING N N 145 
A1BE0 C35  H28  SING N N 146 
A1BE0 C35  H29  SING N N 147 
A1BE0 C35  H30  SING N N 148 
A1BE0 C36  H31  SING N N 149 
A1BE0 C36  H32  SING N N 150 
A1BE0 C36  H33  SING N N 151 
A1BE0 C37  H34  SING N N 152 
A1BE0 C37  H35  SING N N 153 
A1BE0 C41  H36  SING N N 154 
A1BE0 C41  H37  SING N N 155 
A1BE0 C42  H38  SING N N 156 
A1BE0 C42  H39  SING N N 157 
A1BE0 C46  H40  SING N N 158 
A1BE0 C46  H41  SING N N 159 
A1BE0 C46  H42  SING N N 160 
A1BE0 C47  H43  SING N N 161 
A1BE0 C47  H44  SING N N 162 
A1BE0 C47  H45  SING N N 163 
A1BE0 C48  H46  SING N N 164 
A1BE0 C48  H47  SING N N 165 
A1BE0 C49  H48  SING N N 166 
A1BE0 C49  H49  SING N N 167 
A1BE0 C4L  H50  SING N N 168 
A1BE0 C53  H52  SING N N 169 
A1BE0 C53  H53  SING N N 170 
A1BE0 C53  H54  SING N N 171 
A1BE0 C54  H55  SING N N 172 
A1BE0 C54  H56  SING N N 173 
A1BE0 C54  H57  SING N N 174 
A1BE0 C55  H58  SING N N 175 
A1BE0 C55  H59  SING N N 176 
A1BE0 C56  H60  SING N N 177 
A1BE0 C56  H61  SING N N 178 
A1BE0 C5L  H62  SING N N 179 
A1BE0 C60  H64  SING N N 180 
A1BE0 C60  H65  SING N N 181 
A1BE0 C7L  H66  SING N N 182 
A1BE0 C8   H67  SING N N 183 
A1BE0 C8L  H68  SING N N 184 
A1BE0 CB4  H70  SING N N 185 
A1BE0 CB7  H71  SING N N 186 
A1BE0 CR1  H72  SING N N 187 
A1BE0 CR2  H73  SING N N 188 
A1BE0 CR3  H74  SING N N 189 
A1BE0 CR4  H75  SING N N 190 
A1BE0 CR5  H76  SING N N 191 
A1BE0 CR5  H77  SING N N 192 
A1BE0 N04  H78  SING N N 193 
A1BE0 N04  H79  SING N N 194 
A1BE0 N29  H81  SING N N 195 
A1BE0 N29  H82  SING N N 196 
A1BE0 N34  H83  SING N N 197 
A1BE0 N34  H84  SING N N 198 
A1BE0 N40  H85  SING N N 199 
A1BE0 N40  H86  SING N N 200 
A1BE0 N45  H87  SING N N 201 
A1BE0 N45  H88  SING N N 202 
A1BE0 N52  H89  SING N N 203 
A1BE0 N52  H90  SING N N 204 
A1BE0 N59  H91  SING N N 205 
A1BE0 N63  H92  SING N N 206 
A1BE0 N63  H93  SING N N 207 
A1BE0 OP5  H94  SING N N 208 
A1BE0 CPR1 H13  SING N N 209 
A1BE0 CPR1 H51  SING N N 210 
A1BE0 CPR2 H1   SING N N 211 
A1BE0 CPR3 H80  SING N N 212 
A1BE0 CPR3 H63  SING N N 213 
A1BE0 CPR3 H69  SING N N 214 
A1BE0 OR7  H96  SING N N 215 
A1BE0 OR8  H95  SING N N 216 
A1BE0 CB10 H99  SING N N 217 
A1BE0 CB10 H97  SING N N 218 
A1BE0 CB10 H98  SING N N 219 
A1BE0 CB11 H102 SING N N 220 
A1BE0 CB11 H100 SING N N 221 
A1BE0 CB11 H101 SING N N 222 
# 
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 
A1BE0 InChI            InChI                1.06    "InChI=1S/C62H90N13O14P.C13H13N4.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;1-2-11-4-6-12(7-5-11)13-10-17(16-15-13)9-3-8-14;/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);4-7,10H,3,8-9,14H2;/q;;+4/p-1/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1" 
A1BE0 InChIKey         InChI                1.06    NYVCZGJPJBNJIW-WZHZPDAFSA-M                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                
A1BE0 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(CCCN)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"                                                                                                                                                                                                                                                                                                      
A1BE0 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(CCCN)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"                                                                                                                                                                                                                                                                                                                                
A1BE0 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc2c(cc1C)n(cn2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)OC(C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C7=C(C8=[N+]9C(=CC1=[N+]2[Co]9(N76)([N+]5=C4C(=C2[C@H](C1(C)C)CCC(=O)N)C)C#Cc1ccc(cc1)c1cn(nn1)CCCN)[C@H]([C@]8(C)CC(=O)N)CCC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O"                                                                                                                                                                                                                                                                                                                                 
A1BE0 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)CCCN)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           A1BE0 
_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-(3-azanylpropyl)-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 
A1BE0 "Create component"   2024-11-01 RCSB 
A1BE0 "Other modification" 2024-11-01 RCSB 
A1BE0 "Modify charge"      2024-12-09 RCSB 
A1BE0 "Initial release"    2025-09-24 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1BE0 
_pdbx_chem_comp_synonyms.name         "[(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] 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-(3-azanylpropyl)-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" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
