data_A1BEW
# 
_chem_comp.id                                    A1BEW 
_chem_comp.name                                  ethynyl-pyrene-cobalamin 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C80 H98 Co N13 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)-5,7,10,10,15,17,20,21-octamethyl-1-(2-pyren-1-ylethynyl)-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                        1555.620 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BEW 
_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        9E5O 
_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 
A1BEW C4   C1  C  0 1 N N N N N N 13.762 4.147  33.527 -1.153  -2.783 -0.022 C4   A1BEW 1   
A1BEW C3   C2  C  0 1 N N S N N N 13.862 5.401  34.375 -0.646  -3.445 1.219  C3   A1BEW 2   
A1BEW C2   C3  C  0 1 N N S N N N 12.355 5.634  34.683 -0.786  -2.355 2.306  C2   A1BEW 3   
A1BEW C1   C4  C  0 1 Y N N N N N 12.792 -2.016 33.962 -6.606  0.104  2.016  C1   A1BEW 4   
A1BEW C    C5  C  0 1 Y N N N N N 13.106 -3.369 33.828 -7.285  0.568  3.049  C    A1BEW 5   
A1BEW NB1  N1  N  0 1 Y N N N N N 11.301 4.819  28.187 8.772   -1.658 0.004  NB1  A1BEW 6   
A1BEW CB2  C6  C  0 1 Y N N N N N 10.932 4.058  29.259 7.764   -2.404 0.531  CB2  A1BEW 7   
A1BEW NB3  N2  N  0 1 Y N N N N N 11.943 3.917  30.081 8.216   -3.149 1.497  NB3  A1BEW 8   
A1BEW C10  C7  C  0 1 N N N N N N 13.067 0.373  29.903 -2.722  0.728  -3.689 C10  A1BEW 9   
A1BEW C11  C8  C  0 1 N N R N N N 11.634 5.090  33.378 -0.887  -1.077 1.463  C11  A1BEW 10  
A1BEW C12  C9  C  0 1 Y N N N N N 12.928 -1.366 35.194 -7.248  -0.810 1.057  C12  A1BEW 11  
A1BEW C13  C10 C  0 1 Y N N N N N 13.383 -2.090 36.300 -8.652  -1.204 1.269  C13  A1BEW 12  
A1BEW C14  C11 C  0 1 Y N N N N N 14.281 -3.614 38.480 -11.303 -1.964 1.648  C14  A1BEW 13  
A1BEW C15  C12 C  0 1 Y N N N N N 13.978 -2.263 38.652 -10.545 -2.478 0.487  C15  A1BEW 14  
A1BEW C16  C13 C  0 1 Y N N N N N 13.537 -1.504 37.567 -9.296  -2.120 0.309  C16  A1BEW 15  
A1BEW C17  C14 C  0 1 Y N N N N N 12.615 0.008  35.378 -6.603  -1.284 0.017  C17  A1BEW 16  
A1BEW C18  C15 C  0 1 Y N N N N N 12.763 0.593  36.643 -7.239  -2.197 -0.943 C18  A1BEW 17  
A1BEW C19  C16 C  0 1 Y N N N N N 13.206 -0.153 37.734 -8.487  -2.597 -0.826 C19  A1BEW 18  
A1BEW C1A  C17 C  0 1 N N N N N N 11.689 0.440  30.027 -2.849  1.693  -2.705 C1A  A1BEW 19  
A1BEW C1B  C18 C  0 1 N N N N N N 10.764 -0.587 29.409 -3.228  3.115  -3.071 C1B  A1BEW 20  
A1BEW C1C  C19 C  0 1 N N S N N N 9.387  0.163  29.504 -3.076  3.853  -1.747 C1C  A1BEW 21  
A1BEW C1D  C20 C  0 1 N N N N N N 9.638  1.148  30.649 -2.694  2.733  -0.789 C1D  A1BEW 22  
A1BEW C1E  C21 C  0 1 N N N N N N 8.648  1.944  31.200 -2.402  3.094  0.499  C1E  A1BEW 23  
A1BEW C1F  C22 C  0 1 N N N N N N 8.978  3.000  32.144 -2.118  2.053  1.390  C1F  A1BEW 24  
A1BEW C1G  C23 C  0 1 N N R N N N 8.010  3.825  33.040 -1.876  2.115  2.868  C1G  A1BEW 25  
A1BEW C1H  C24 C  0 1 N N R N N N 8.954  4.993  33.443 -1.320  0.711  3.195  C1H  A1BEW 26  
A1BEW C1I  C25 C  0 1 N N R N N N 10.308 4.299  33.547 -1.901  -0.101 2.030  C1I  A1BEW 27  
A1BEW C1L  C26 C  0 1 N N N N N N 11.847 1.486  33.352 -4.121  -0.586 -0.358 C1L  A1BEW 28  
A1BEW C20  C27 C  0 1 N N N N N N 11.417 6.165  32.316 0.480   -0.429 1.275  C20  A1BEW 29  
A1BEW C25  C28 C  0 1 N N N N N N 11.963 7.082  35.006 0.451   -2.309 3.196  C25  A1BEW 30  
A1BEW C26  C29 C  0 1 N N N N N N 12.023 4.740  35.913 -2.046  -2.565 3.135  C26  A1BEW 31  
A1BEW C27  C30 C  0 1 N N N N N N 12.975 4.856  37.089 -1.896  -3.811 3.969  C27  A1BEW 32  
A1BEW C2L  C31 C  0 1 N N N N N N 12.157 0.789  34.317 -5.239  -0.900 -0.189 C2L  A1BEW 33  
A1BEW C30  C32 C  0 1 N N N N N N 14.651 6.501  33.626 0.824   -3.829 1.047  C30  A1BEW 34  
A1BEW C31  C33 C  0 1 N N N N N N 15.365 7.503  34.535 0.943   -4.938 -0.000 C31  A1BEW 35  
A1BEW C32  C34 C  0 1 N N N N N N 16.164 8.510  33.732 2.361   -5.446 -0.036 C32  A1BEW 36  
A1BEW C35  C35 C  0 1 N N N N N N 15.898 3.276  34.491 -0.951  -4.662 -1.644 C35  A1BEW 37  
A1BEW C36  C36 C  0 1 N N N N N N 17.336 1.372  32.240 -0.369  -3.337 -4.140 C36  A1BEW 38  
A1BEW C37  C37 C  0 1 N N N N N N 15.400 -0.034 33.037 -2.794  -3.891 -3.811 C37  A1BEW 39  
A1BEW C38  C38 C  0 1 N N N N N N 16.168 -1.315 32.874 -3.052  -4.176 -5.268 C38  A1BEW 40  
A1BEW C3L  C39 C  0 1 Y N N N N N 13.862 -5.480 34.796 -9.391  0.616  4.269  C3L  A1BEW 41  
A1BEW C41  C40 C  0 1 N N N N N N 16.107 1.801  29.566 -1.011  -1.154 -5.433 C41  A1BEW 42  
A1BEW C42  C41 C  0 1 N N N N N N 15.457 1.797  28.193 -1.426  0.120  -6.170 C42  A1BEW 43  
A1BEW C43  C42 C  0 1 N N N N N N 16.133 2.741  27.245 -0.340  0.517  -7.137 C43  A1BEW 44  
A1BEW C46  C43 C  0 1 N N N N N N 10.810 -1.799 30.366 -4.666  3.172  -3.575 C46  A1BEW 45  
A1BEW C47  C44 C  0 1 N N N N N N 11.245 -1.112 28.059 -2.269  3.667  -4.121 C47  A1BEW 46  
A1BEW C48  C45 C  0 1 N N N N N N 8.980  0.998  28.262 -1.958  4.889  -1.827 C48  A1BEW 47  
A1BEW C49  C46 C  0 1 N N N N N N 8.314  0.270  27.089 -2.540  6.235  -2.262 C49  A1BEW 48  
A1BEW C4L  C47 C  0 1 Y N N N N N 14.303 -6.189 35.915 -10.791 0.226  4.476  C4L  A1BEW 49  
A1BEW C5   C48 C  0 1 N N N N N N 14.879 3.235  33.349 -1.263  -3.241 -1.282 C5   A1BEW 50  
A1BEW C50  C49 C  0 1 N N N N N N 7.345  -0.746 27.594 -1.428  7.242  -2.402 C50  A1BEW 51  
A1BEW C53  C50 C  0 1 N N N N N N 7.207  1.468  31.055 -2.394  4.532  0.930  C53  A1BEW 52  
A1BEW C54  C51 C  0 1 N N N N N N 7.632  2.946  34.270 -3.183  2.363  3.616  C54  A1BEW 53  
A1BEW C55  C52 C  0 1 N N N N N N 6.750  4.455  32.409 -0.849  3.193  3.198  C55  A1BEW 54  
A1BEW C56  C53 C  0 1 N N N N N N 7.069  5.106  31.067 0.427   2.946  2.390  C56  A1BEW 55  
A1BEW C57  C54 C  0 1 N N N N N N 5.797  5.340  30.268 1.484   3.937  2.806  C57  A1BEW 56  
A1BEW C5L  C55 C  0 1 Y N N N N N 14.459 -5.568 37.115 -11.432 -0.587 3.664  C5L  A1BEW 57  
A1BEW C6   C56 C  0 1 N N N N N N 14.810 2.223  32.408 -1.657  -2.298 -2.253 C6   A1BEW 58  
A1BEW C60  C57 C  0 1 N N N N N N 8.500  5.684  34.748 -1.864  0.209  4.527  C60  A1BEW 59  
A1BEW C61  C58 C  0 1 N N N N N N 8.474  7.196  34.639 -1.237  0.990  5.653  C61  A1BEW 60  
A1BEW C6L  C59 C  0 1 Y N N N N N 14.146 -4.227 37.220 -10.726 -1.150 2.500  C6L  A1BEW 61  
A1BEW C7   C60 C  0 1 N N S N N N 15.844 1.120  32.092 -1.724  -2.809 -3.686 C7   A1BEW 62  
A1BEW C7L  C61 C  0 1 Y N N N N N 13.703 -3.481 36.164 -9.321  -0.750 2.294  C7L  A1BEW 63  
A1BEW C8   C62 C  0 1 N N S N N N 15.482 0.851  30.610 -2.119  -1.569 -4.473 C8   A1BEW 64  
A1BEW C8L  C63 C  0 1 Y N N N N N 13.570 -4.115 34.938 -8.689  0.174  3.253  C8L  A1BEW 65  
A1BEW C9   C64 C  0 1 N N N N N N 13.988 1.113  30.624 -2.290  -0.536 -3.379 C9   A1BEW 66  
A1BEW CB4  C65 C  0 1 Y N N N N N 14.320 4.810  30.042 10.511  -3.450 2.525  CB4  A1BEW 67  
A1BEW CB5  C66 C  0 1 Y N N N N N 15.238 5.559  29.295 11.806  -3.022 2.439  CB5  A1BEW 68  
A1BEW CB6  C67 C  0 1 Y N N N N N 14.833 6.154  28.080 12.177  -2.074 1.496  CB6  A1BEW 69  
A1BEW CB7  C68 C  0 1 Y N N N N N 13.520 5.967  27.601 11.242  -1.548 0.629  CB7  A1BEW 70  
A1BEW CB8  C69 C  0 1 Y N N N N N 12.623 5.198  28.371 9.922   -1.972 0.701  CB8  A1BEW 71  
A1BEW CB9  C70 C  0 1 Y N N N N N 13.032 4.614  29.550 9.547   -2.931 1.656  CB9  A1BEW 72  
A1BEW CR1  C71 C  0 1 N N S N N N 10.421 5.227  27.120 8.660   -0.703 -1.101 CR1  A1BEW 73  
A1BEW CR2  C72 C  0 1 N N R N N N 9.663  6.474  27.641 8.462   0.721  -0.545 CR2  A1BEW 74  
A1BEW CR3  C73 C  0 1 N N S N N N 8.324  6.347  26.954 7.068   1.142  -1.071 CR3  A1BEW 75  
A1BEW CR4  C74 C  0 1 N N R N N N 8.103  4.842  26.912 6.412   -0.227 -1.386 CR4  A1BEW 76  
A1BEW CR5  C75 C  0 1 N N N N N N 7.369  4.322  25.721 5.315   -0.068 -2.441 CR5  A1BEW 77  
A1BEW N21  N3  N  0 1 N N N N N N 12.598 4.023  32.948 -1.475  -1.465 0.183  N21  A1BEW 78  
A1BEW N22  N4  N  0 1 N N N N N N 13.711 2.053  31.550 -2.031  -1.029 -2.155 N22  A1BEW 79  
A1BEW N23  N5  N  0 1 N N N N N N 11.025 1.367  30.749 -2.649  1.544  -1.403 N23  A1BEW 80  
A1BEW N24  N6  N  0 1 N N N N N N 10.222 3.335  32.416 -2.099  0.829  0.914  N24  A1BEW 81  
A1BEW N29  N7  N  0 1 N N N N N N 13.060 6.024  37.694 -2.895  -4.197 4.787  N29  A1BEW 82  
A1BEW N34  N8  N  0 1 N N N N N N 15.833 9.790  33.894 2.703   -6.431 -0.889 N34  A1BEW 83  
A1BEW N40  N9  N  0 1 N N N N N N 16.791 -1.757 33.958 -4.034  -5.027 -5.625 N40  A1BEW 84  
A1BEW N45  N10 N  0 1 N N N N N N 17.385 3.054  27.505 -0.487  1.617  -7.902 N45  A1BEW 85  
A1BEW N52  N11 N  0 1 N N N N N N 7.646  -2.002 27.355 -1.715  8.530  -2.678 N52  A1BEW 86  
A1BEW N59  N12 N  0 1 N N N N N N 5.305  6.552  30.297 2.617   4.056  2.086  N59  A1BEW 87  
A1BEW N63  N13 N  0 1 N N N N N N 8.366  7.814  35.801 -1.702  0.850  6.910  N63  A1BEW 88  
A1BEW O28  O1  O  0 1 N N N N N N 13.646 3.861  37.471 -0.878  -4.466 3.903  O28  A1BEW 89  
A1BEW O33  O2  O  0 1 N N N N N N 17.043 8.132  32.993 3.195   -4.968 0.704  O33  A1BEW 90  
A1BEW O39  O3  O  0 1 N N N N N N 16.211 -1.948 31.782 -2.375  -3.640 -6.120 O39  A1BEW 91  
A1BEW O44  O4  O  0 1 N N N N N N 15.541 3.214  26.254 0.666   -0.153 -7.227 O44  A1BEW 92  
A1BEW O51  O5  O  0 1 N N N N N N 6.332  -0.369 28.175 -0.274  6.894  -2.265 O51  A1BEW 93  
A1BEW O58  O6  O  0 1 N N N N N N 5.261  4.415  29.637 1.316   4.626  3.790  O58  A1BEW 94  
A1BEW O62  O7  O  0 1 N N N N N N 8.559  7.818  33.553 -0.315  1.744  5.428  O62  A1BEW 95  
A1BEW OP2  O8  O  0 1 N N N N N N 7.273  6.968  27.684 6.332   1.840  -0.064 OP2  A1BEW 96  
A1BEW OP3  O9  O  0 1 N N N N N N 5.341  8.396  28.106 5.256   3.905  1.156  OP3  A1BEW 97  
A1BEW OP4  O10 O  0 1 N N N N N N 6.153  8.110  25.752 4.711   3.369  -1.250 OP4  A1BEW 98  
A1BEW OP5  O11 O  0 1 N N N N N N 7.437  9.536  27.434 7.013   4.282  -0.763 OP5  A1BEW 99  
A1BEW OR6  O12 O  0 1 N N N N N N 9.431  4.258  26.911 7.507   -1.014 -1.901 OR6  A1BEW 100 
A1BEW OR7  O13 O  0 1 N N N N N N 9.436  6.416  29.046 8.473   0.706  0.884  OR7  A1BEW 101 
A1BEW OR8  O14 O  0 1 N N N N N N 7.067  2.923  25.817 4.676   -1.328 -2.656 OR8  A1BEW 102 
A1BEW P1   P1  P  0 1 N N N N N N 6.598  8.338  27.141 5.804   3.350  -0.252 P1   A1BEW 103 
A1BEW CB10 C76 C  0 0 N N N N N N 16.639 5.740  29.822 12.841  -3.585 3.378  CB10 A1BEW 104 
A1BEW CB11 C77 C  0 0 N N N N N N 15.834 6.981  27.291 13.610  -1.615 1.419  CB11 A1BEW 105 
A1BEW CO1  CO1 CO 2 0 N N N N N N 11.908 2.655  31.863 -2.324  -0.080 -0.629 CO1  A1BEW 106 
A1BEW CPR1 C78 C  0 0 N N N N N N 4.107  6.956  29.590 3.575   5.119  2.398  CPR1 A1BEW 107 
A1BEW CPR2 C79 C  0 0 N N R N N N 4.380  7.299  28.123 4.638   5.186  1.299  CPR2 A1BEW 108 
A1BEW CPR3 C80 C  0 0 N N N N N N 3.128  7.768  27.423 5.697   6.224  1.677  CPR3 A1BEW 109 
A1BEW H2   H2  H  0 1 N N N N N N 14.384 5.165  35.314 -1.245  -4.313 1.466  H2   A1BEW 110 
A1BEW H3   H3  H  0 1 N N N N N N 12.439 -1.463 33.104 -5.578  0.401  1.871  H3   A1BEW 111 
A1BEW H4   H4  H  0 1 N N N N N N 12.994 -3.852 32.868 -6.807  1.237  3.749  H4   A1BEW 112 
A1BEW H5   H5  H  0 1 N N N N N N 9.950  3.634  29.408 6.738   -2.381 0.196  H5   A1BEW 113 
A1BEW H6   H6  H  0 1 N N N N N N 13.460 -0.322 29.175 -2.990  0.970  -4.710 H6   A1BEW 114 
A1BEW H7   H7  H  0 1 N N N N N N 14.623 -4.196 39.323 -12.331 -2.259 1.795  H7   A1BEW 115 
A1BEW H8   H8  H  0 1 N N N N N N 14.085 -1.805 39.624 -11.020 -3.149 -0.213 H8   A1BEW 116 
A1BEW H9   H9  H  0 1 N N N N N N 12.530 1.639  36.775 -6.657  -2.554 -1.780 H9   A1BEW 117 
A1BEW H10  H10 H  0 1 N N N N N N 13.294 0.310  38.706 -8.914  -3.269 -1.556 H10  A1BEW 118 
A1BEW H12  H12 H  0 1 N N N N N N 8.588  -0.545 29.769 -4.007  4.313  -1.441 H12  A1BEW 119 
A1BEW H14  H14 H  0 1 N N N N N N 8.981  5.733  32.630 -0.237  0.695  3.180  H14  A1BEW 120 
A1BEW H15  H15 H  0 1 N N N N N N 10.351 3.744  34.496 -2.830  -0.585 2.309  H15  A1BEW 121 
A1BEW H16  H16 H  0 1 N N N N N N 10.704 6.913  32.691 0.828   -0.031 2.228  H16  A1BEW 122 
A1BEW H17  H17 H  0 1 N N N N N N 12.376 6.654  32.088 1.188   -1.175 0.912  H17  A1BEW 123 
A1BEW H18  H18 H  0 1 N N N N N N 11.016 5.702  31.402 0.401   0.380  0.549  H18  A1BEW 124 
A1BEW H19  H19 H  0 1 N N N N N N 12.488 7.410  35.915 1.305   -1.963 2.614  H19  A1BEW 125 
A1BEW H20  H20 H  0 1 N N N N N N 12.244 7.734  34.166 0.277   -1.625 4.026  H20  A1BEW 126 
A1BEW H21  H21 H  0 1 N N N N N N 10.877 7.140  35.168 0.656   -3.307 3.584  H21  A1BEW 127 
A1BEW H22  H22 H  0 1 N N N N N N 11.017 5.011  36.265 -2.197  -1.706 3.789  H22  A1BEW 128 
A1BEW H23  H23 H  0 1 N N N N N N 12.025 3.692  35.579 -2.904  -2.672 2.471  H23  A1BEW 129 
A1BEW H24  H24 H  0 1 N N N N N N 15.407 6.011  32.994 1.391   -2.958 0.720  H24  A1BEW 130 
A1BEW H25  H25 H  0 1 N N N N N N 13.946 7.056  32.990 1.220   -4.184 1.999  H25  A1BEW 131 
A1BEW H26  H26 H  0 1 N N N N N N 14.615 8.039  35.135 0.270   -5.756 0.259  H26  A1BEW 132 
A1BEW H27  H27 H  0 1 N N N N N N 16.047 6.957  35.203 0.674   -4.542 -0.980 H27  A1BEW 133 
A1BEW H28  H28 H  0 1 N N N N N N 15.738 4.183  35.093 -0.790  -5.242 -0.735 H28  A1BEW 134 
A1BEW H29  H29 H  0 1 N N N N N N 15.772 2.387  35.126 -1.784  -5.086 -2.203 H29  A1BEW 135 
A1BEW H30  H30 H  0 1 N N N N N N 16.916 3.288  34.074 -0.050  -4.691 -2.257 H30  A1BEW 136 
A1BEW H31  H31 H  0 1 N N N N N N 17.573 1.561  33.297 -0.116  -4.229 -3.566 H31  A1BEW 137 
A1BEW H32  H32 H  0 1 N N N N N N 17.893 0.490  31.891 -0.413  -3.587 -5.200 H32  A1BEW 138 
A1BEW H33  H33 H  0 1 N N N N N N 17.621 2.248  31.638 0.391   -2.573 -3.978 H33  A1BEW 139 
A1BEW H34  H34 H  0 1 N N N N N N 15.522 0.308  34.075 -3.715  -3.547 -3.340 H34  A1BEW 140 
A1BEW H35  H35 H  0 1 N N N N N N 14.338 -0.245 32.843 -2.451  -4.800 -3.318 H35  A1BEW 141 
A1BEW H36  H36 H  0 1 N N N N N N 13.748 -5.972 33.841 -8.925  1.288  4.975  H36  A1BEW 142 
A1BEW H37  H37 H  0 1 N N N N N N 17.162 1.517  29.440 -0.838  -1.952 -6.155 H37  A1BEW 143 
A1BEW H38  H38 H  0 1 N N N N N N 16.048 2.825  29.964 -0.095  -0.968 -4.872 H38  A1BEW 144 
A1BEW H39  H39 H  0 1 N N N N N N 14.403 2.095  28.299 -2.351  -0.061 -6.718 H39  A1BEW 145 
A1BEW H40  H40 H  0 1 N N N N N N 15.511 0.780  27.778 -1.582  0.923  -5.450 H40  A1BEW 146 
A1BEW H41  H41 H  0 1 N N N N N N 10.473 -1.490 31.366 -4.959  4.212  -3.721 H41  A1BEW 147 
A1BEW H42  H42 H  0 1 N N N N N N 10.149 -2.592 29.985 -4.741  2.637  -4.521 H42  A1BEW 148 
A1BEW H43  H43 H  0 1 N N N N N N 11.841 -2.179 30.427 -5.327  2.708  -2.842 H43  A1BEW 149 
A1BEW H44  H44 H  0 1 N N N N N N 12.220 -1.605 28.183 -1.242  3.521  -3.788 H44  A1BEW 150 
A1BEW H45  H45 H  0 1 N N N N N N 10.516 -1.836 27.666 -2.423  3.143  -5.064 H45  A1BEW 151 
A1BEW H46  H46 H  0 1 N N N N N N 11.345 -0.273 27.354 -2.458  4.731  -4.262 H46  A1BEW 152 
A1BEW H47  H47 H  0 1 N N N N N N 9.893  1.474  27.875 -1.489  4.995  -0.849 H47  A1BEW 153 
A1BEW H48  H48 H  0 1 N N N N N N 8.279  1.774  28.605 -1.213  4.564  -2.554 H48  A1BEW 154 
A1BEW H49  H49 H  0 1 N N N N N N 9.086  -0.232 26.488 -3.047  6.120  -3.220 H49  A1BEW 155 
A1BEW H50  H50 H  0 1 N N N N N N 7.781  1.001  26.464 -3.252  6.582  -1.513 H50  A1BEW 156 
A1BEW H51  H51 H  0 1 N N N N N N 14.523 -7.243 35.827 -11.318 0.623  5.332  H51  A1BEW 157 
A1BEW H52  H52 H  0 1 N N N N N N 6.531  2.191  31.535 -2.745  5.159  0.110  H52  A1BEW 158 
A1BEW H53  H53 H  0 1 N N N N N N 6.955  1.383  29.988 -3.052  4.657  1.790  H53  A1BEW 159 
A1BEW H54  H54 H  0 1 N N N N N N 7.095  0.486  31.537 -1.380  4.824  1.202  H54  A1BEW 160 
A1BEW H55  H55 H  0 1 N N N N N N 6.946  3.505  34.924 -3.890  1.566  3.386  H55  A1BEW 161 
A1BEW H56  H56 H  0 1 N N N N N N 7.140  2.025  33.925 -2.990  2.379  4.689  H56  A1BEW 162 
A1BEW H57  H57 H  0 1 N N N N N N 8.543  2.688  34.830 -3.602  3.320  3.308  H57  A1BEW 163 
A1BEW H58  H58 H  0 1 N N N N N N 6.351  5.219  33.092 -1.255  4.172  2.946  H58  A1BEW 164 
A1BEW H59  H59 H  0 1 N N N N N N 5.995  3.670  32.256 -0.617  3.159  4.263  H59  A1BEW 165 
A1BEW H60  H60 H  0 1 N N N N N N 7.738  4.446  30.495 0.785   1.934  2.576  H60  A1BEW 166 
A1BEW H61  H61 H  0 1 N N N N N N 7.568  6.071  31.243 0.213   3.068  1.328  H61  A1BEW 167 
A1BEW H62  H62 H  0 1 N N N N N N 14.822 -6.115 37.972 -12.463 -0.847 3.855  H62  A1BEW 168 
A1BEW H63  H63 H  0 1 N N N N N N 7.488  5.333  34.997 -2.946  0.341  4.551  H63  A1BEW 169 
A1BEW H64  H64 H  0 1 N N N N N N 9.194  5.402  35.554 -1.625  -0.849 4.641  H64  A1BEW 170 
A1BEW H65  H65 H  0 1 N N N N N N 15.692 -0.197 30.349 -3.055  -1.720 -5.001 H65  A1BEW 171 
A1BEW H66  H66 H  0 1 N N N N N N 14.609 4.387  30.993 10.234  -4.189 3.262  H66  A1BEW 172 
A1BEW H67  H67 H  0 1 N N N N N N 13.208 6.404  26.664 11.536  -0.811 -0.103 H67  A1BEW 173 
A1BEW H68  H68 H  0 1 N N N N N N 10.974 5.472  26.201 9.560   -0.739 -1.714 H68  A1BEW 174 
A1BEW H69  H69 H  0 1 N N N N N N 10.180 7.396  27.336 9.233   1.390  -0.925 H69  A1BEW 175 
A1BEW H70  H70 H  0 1 N N N N N N 8.388  6.744  25.930 7.159   1.747  -1.974 H70  A1BEW 176 
A1BEW H71  H71 H  0 1 N N N N N N 7.567  4.539  27.824 6.008   -0.676 -0.479 H71  A1BEW 177 
A1BEW H72  H72 H  0 1 N N N N N N 7.989  4.486  24.827 4.580   0.658  -2.095 H72  A1BEW 178 
A1BEW H73  H73 H  0 1 N N N N N N 6.425  4.878  25.620 5.757   0.279  -3.375 H73  A1BEW 179 
A1BEW H74  H74 H  0 1 N N N N N N 13.670 6.138  38.479 -3.709  -3.673 4.840  H74  A1BEW 180 
A1BEW H75  H75 H  0 1 N N N N N N 12.515 6.797  37.368 -2.799  -4.999 5.324  H75  A1BEW 181 
A1BEW H76  H76 H  0 1 N N N N N N 16.322 10.501 33.389 2.036   -6.813 -1.481 H76  A1BEW 182 
A1BEW H77  H77 H  0 1 N N N N N N 15.095 10.040 34.521 3.616   -6.758 -0.912 H77  A1BEW 183 
A1BEW H78  H78 H  0 1 N N N N N N 17.311 -2.611 33.923 -4.576  -5.456 -4.944 H78  A1BEW 184 
A1BEW H79  H79 H  0 1 N N N N N N 16.741 -1.237 34.810 -4.200  -5.211 -6.563 H79  A1BEW 185 
A1BEW H80  H80 H  0 1 N N N N N N 17.879 3.681  26.903 -1.292  2.154  -7.830 H80  A1BEW 186 
A1BEW H81  H81 H  0 1 N N N N N N 17.842 2.664  28.304 0.212   1.873  -8.524 H81  A1BEW 187 
A1BEW H82  H82 H  0 1 N N N N N N 7.029  -2.730 27.654 -2.631  8.795  -2.859 H82  A1BEW 188 
A1BEW H83  H83 H  0 1 N N N N N N 8.493  -2.231 26.874 -1.007  9.192  -2.696 H83  A1BEW 189 
A1BEW H84  H84 H  0 1 N N N N N N 5.785  7.241  30.840 2.797   3.438  1.360  H84  A1BEW 190 
A1BEW H85  H85 H  0 1 N N N N N N 8.350  8.813  35.836 -2.440  0.247  7.090  H85  A1BEW 191 
A1BEW H86  H86 H  0 1 N N N N N N 8.301  7.283  36.646 -1.299  1.353  7.635  H86  A1BEW 192 
A1BEW H87  H87 H  0 1 N N N N N N 7.582  10.025 26.633 7.766   4.316  -0.158 H87  A1BEW 193 
A1BEW H11  H11 H  0 1 N N N N N N 3.686  7.842  30.087 3.052   6.074  2.456  H11  A1BEW 194 
A1BEW H13  H13 H  0 1 N N N N N N 3.379  6.132  29.630 4.054   4.907  3.354  H13  A1BEW 195 
A1BEW H88  H88 H  0 1 N N N N N N 4.789  6.417  27.608 4.169   5.471  0.357  H88  A1BEW 196 
A1BEW H91  H91 H  0 1 N N N N N N 2.383  6.958  27.421 6.454   6.272  0.894  H91  A1BEW 197 
A1BEW H89  H89 H  0 1 N N N N N N 2.718  8.642  27.951 5.226   7.201  1.786  H89  A1BEW 198 
A1BEW H90  H90 H  0 1 N N N N N N 3.370  8.046  26.387 6.165   5.939  2.619  H90  A1BEW 199 
A1BEW H1   H1  H  0 1 N N N N N N 6.602  2.645  25.037 4.055   -1.333 -3.397 H1   A1BEW 200 
A1BEW H92  H92 H  0 1 N N N N N N 10.264 6.494  29.505 9.304   0.393  1.267  H92  A1BEW 201 
A1BEW H95  H95 H  0 1 N N N N N N 15.775 8.032  27.611 14.159  -2.254 0.728  H95  A1BEW 202 
A1BEW H93  H93 H  0 1 N N N N N N 16.849 6.599  27.473 13.643  -0.584 1.066  H93  A1BEW 203 
A1BEW H94  H94 H  0 1 N N N N N N 15.603 6.911  26.218 14.064  -1.676 2.408  H94  A1BEW 204 
A1BEW H96  H96 H  0 1 N N N N N N 16.680 6.638  30.456 13.294  -4.470 2.931  H96  A1BEW 205 
A1BEW H98  H98 H  0 1 N N N N N N 16.924 4.859  30.416 13.611  -2.836 3.560  H98  A1BEW 206 
A1BEW H97  H97 H  0 1 N N N N N N 17.336 5.855  28.979 12.367  -3.856 4.321  H97  A1BEW 207 
# 
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 
A1BEW CR5  OR8  SING N N 1   
A1BEW CR5  CR4  SING N N 2   
A1BEW OP4  P1   DOUB N N 3   
A1BEW O44  C43  DOUB N N 4   
A1BEW OR6  CR4  SING N N 5   
A1BEW OR6  CR1  SING N N 6   
A1BEW CR4  CR3  SING N N 7   
A1BEW CR3  CR2  SING N N 8   
A1BEW CR3  OP2  SING N N 9   
A1BEW C49  C50  SING N N 10  
A1BEW C49  C48  SING N N 11  
A1BEW CR1  CR2  SING N N 12  
A1BEW CR1  NB1  SING N N 13  
A1BEW P1   OP5  SING N N 14  
A1BEW P1   OP2  SING N N 15  
A1BEW P1   OP3  SING N N 16  
A1BEW C43  N45  SING N N 17  
A1BEW C43  C42  SING N N 18  
A1BEW CB11 CB6  SING N N 19  
A1BEW N52  C50  SING N N 20  
A1BEW CPR3 CPR2 SING N N 21  
A1BEW C50  O51  DOUB N N 22  
A1BEW CB7  CB6  DOUB Y N 23  
A1BEW CB7  CB8  SING Y N 24  
A1BEW CR2  OR7  SING N N 25  
A1BEW C47  C1B  SING N N 26  
A1BEW CB6  CB5  SING Y N 27  
A1BEW OP3  CPR2 SING N N 28  
A1BEW CPR2 CPR1 SING N N 29  
A1BEW NB1  CB8  SING Y N 30  
A1BEW NB1  CB2  SING Y N 31  
A1BEW C42  C41  SING N N 32  
A1BEW C48  C1C  SING N N 33  
A1BEW CB8  CB9  DOUB Y N 34  
A1BEW CB2  NB3  DOUB Y N 35  
A1BEW CB5  CB10 SING N N 36  
A1BEW CB5  CB4  DOUB Y N 37  
A1BEW C1B  C1C  SING N N 38  
A1BEW C1B  C1A  SING N N 39  
A1BEW C1B  C46  SING N N 40  
A1BEW C1C  C1D  SING N N 41  
A1BEW CB9  CB4  SING Y N 42  
A1BEW CB9  NB3  SING Y N 43  
A1BEW C41  C8   SING N N 44  
A1BEW CPR1 N59  SING N N 45  
A1BEW O58  C57  DOUB N N 46  
A1BEW C10  C1A  SING N N 47  
A1BEW C10  C9   DOUB N N 48  
A1BEW C1A  N23  DOUB N N 49  
A1BEW C57  N59  SING N N 50  
A1BEW C57  C56  SING N N 51  
A1BEW C8   C9   SING N N 52  
A1BEW C8   C7   SING N N 53  
A1BEW C9   N22  SING N N 54  
A1BEW C1D  N23  SING N N 55  
A1BEW C1D  C1E  DOUB N N 56  
A1BEW N23  CO1  SING N N 57  
A1BEW C53  C1E  SING N N 58  
A1BEW C56  C55  SING N N 59  
A1BEW C1E  C1F  SING N N 60  
A1BEW N22  CO1  SING N N 61  
A1BEW N22  C6   DOUB N N 62  
A1BEW O39  C38  DOUB N N 63  
A1BEW CO1  N24  SING N N 64  
A1BEW CO1  N21  SING N N 65  
A1BEW CO1  C1L  SING N N 66  
A1BEW C7   C36  SING N N 67  
A1BEW C7   C6   SING N N 68  
A1BEW C7   C37  SING N N 69  
A1BEW C1F  N24  DOUB N N 70  
A1BEW C1F  C1G  SING N N 71  
A1BEW C20  C11  SING N N 72  
A1BEW C6   C5   SING N N 73  
A1BEW C55  C1G  SING N N 74  
A1BEW N24  C1I  SING N N 75  
A1BEW C38  C37  SING N N 76  
A1BEW C38  N40  SING N N 77  
A1BEW N21  C11  SING N N 78  
A1BEW N21  C4   SING N N 79  
A1BEW O33  C32  DOUB N N 80  
A1BEW C1G  C1H  SING N N 81  
A1BEW C1G  C54  SING N N 82  
A1BEW C5   C4   DOUB N N 83  
A1BEW C5   C35  SING N N 84  
A1BEW C1L  C2L  TRIP N N 85  
A1BEW C11  C1I  SING N N 86  
A1BEW C11  C2   SING N N 87  
A1BEW C1H  C1I  SING N N 88  
A1BEW C1H  C60  SING N N 89  
A1BEW C4   C3   SING N N 90  
A1BEW O62  C61  DOUB N N 91  
A1BEW C30  C3   SING N N 92  
A1BEW C30  C31  SING N N 93  
A1BEW C32  N34  SING N N 94  
A1BEW C32  C31  SING N N 95  
A1BEW C    C1   DOUB Y N 96  
A1BEW C    C8L  SING Y N 97  
A1BEW C1   C12  SING Y N 98  
A1BEW C2L  C17  SING N N 99  
A1BEW C3   C2   SING N N 100 
A1BEW C61  C60  SING N N 101 
A1BEW C61  N63  SING N N 102 
A1BEW C2   C25  SING N N 103 
A1BEW C2   C26  SING N N 104 
A1BEW C3L  C8L  DOUB Y N 105 
A1BEW C3L  C4L  SING Y N 106 
A1BEW C8L  C7L  SING Y N 107 
A1BEW C12  C17  DOUB Y N 108 
A1BEW C12  C13  SING Y N 109 
A1BEW C17  C18  SING Y N 110 
A1BEW C26  C27  SING N N 111 
A1BEW C4L  C5L  DOUB Y N 112 
A1BEW C7L  C13  DOUB Y N 113 
A1BEW C7L  C6L  SING Y N 114 
A1BEW C13  C16  SING Y N 115 
A1BEW C18  C19  DOUB Y N 116 
A1BEW C27  O28  DOUB N N 117 
A1BEW C27  N29  SING N N 118 
A1BEW C5L  C6L  SING Y N 119 
A1BEW C6L  C14  DOUB Y N 120 
A1BEW C16  C19  SING Y N 121 
A1BEW C16  C15  DOUB Y N 122 
A1BEW C14  C15  SING Y N 123 
A1BEW C3   H2   SING N N 124 
A1BEW C1   H3   SING N N 125 
A1BEW C    H4   SING N N 126 
A1BEW CB2  H5   SING N N 127 
A1BEW C10  H6   SING N N 128 
A1BEW C14  H7   SING N N 129 
A1BEW C15  H8   SING N N 130 
A1BEW C18  H9   SING N N 131 
A1BEW C19  H10  SING N N 132 
A1BEW C1C  H12  SING N N 133 
A1BEW C1H  H14  SING N N 134 
A1BEW C1I  H15  SING N N 135 
A1BEW C20  H16  SING N N 136 
A1BEW C20  H17  SING N N 137 
A1BEW C20  H18  SING N N 138 
A1BEW C25  H19  SING N N 139 
A1BEW C25  H20  SING N N 140 
A1BEW C25  H21  SING N N 141 
A1BEW C26  H22  SING N N 142 
A1BEW C26  H23  SING N N 143 
A1BEW C30  H24  SING N N 144 
A1BEW C30  H25  SING N N 145 
A1BEW C31  H26  SING N N 146 
A1BEW C31  H27  SING N N 147 
A1BEW C35  H28  SING N N 148 
A1BEW C35  H29  SING N N 149 
A1BEW C35  H30  SING N N 150 
A1BEW C36  H31  SING N N 151 
A1BEW C36  H32  SING N N 152 
A1BEW C36  H33  SING N N 153 
A1BEW C37  H34  SING N N 154 
A1BEW C37  H35  SING N N 155 
A1BEW C3L  H36  SING N N 156 
A1BEW C41  H37  SING N N 157 
A1BEW C41  H38  SING N N 158 
A1BEW C42  H39  SING N N 159 
A1BEW C42  H40  SING N N 160 
A1BEW C46  H41  SING N N 161 
A1BEW C46  H42  SING N N 162 
A1BEW C46  H43  SING N N 163 
A1BEW C47  H44  SING N N 164 
A1BEW C47  H45  SING N N 165 
A1BEW C47  H46  SING N N 166 
A1BEW C48  H47  SING N N 167 
A1BEW C48  H48  SING N N 168 
A1BEW C49  H49  SING N N 169 
A1BEW C49  H50  SING N N 170 
A1BEW C4L  H51  SING N N 171 
A1BEW C53  H52  SING N N 172 
A1BEW C53  H53  SING N N 173 
A1BEW C53  H54  SING N N 174 
A1BEW C54  H55  SING N N 175 
A1BEW C54  H56  SING N N 176 
A1BEW C54  H57  SING N N 177 
A1BEW C55  H58  SING N N 178 
A1BEW C55  H59  SING N N 179 
A1BEW C56  H60  SING N N 180 
A1BEW C56  H61  SING N N 181 
A1BEW C5L  H62  SING N N 182 
A1BEW C60  H63  SING N N 183 
A1BEW C60  H64  SING N N 184 
A1BEW C8   H65  SING N N 185 
A1BEW CB4  H66  SING N N 186 
A1BEW CB7  H67  SING N N 187 
A1BEW CR1  H68  SING N N 188 
A1BEW CR2  H69  SING N N 189 
A1BEW CR3  H70  SING N N 190 
A1BEW CR4  H71  SING N N 191 
A1BEW CR5  H72  SING N N 192 
A1BEW CR5  H73  SING N N 193 
A1BEW N29  H74  SING N N 194 
A1BEW N29  H75  SING N N 195 
A1BEW N34  H76  SING N N 196 
A1BEW N34  H77  SING N N 197 
A1BEW N40  H78  SING N N 198 
A1BEW N40  H79  SING N N 199 
A1BEW N45  H80  SING N N 200 
A1BEW N45  H81  SING N N 201 
A1BEW N52  H82  SING N N 202 
A1BEW N52  H83  SING N N 203 
A1BEW N59  H84  SING N N 204 
A1BEW N63  H85  SING N N 205 
A1BEW N63  H86  SING N N 206 
A1BEW OP5  H87  SING N N 207 
A1BEW CPR1 H11  SING N N 208 
A1BEW CPR1 H13  SING N N 209 
A1BEW CPR2 H88  SING N N 210 
A1BEW CPR3 H91  SING N N 211 
A1BEW CPR3 H89  SING N N 212 
A1BEW CPR3 H90  SING N N 213 
A1BEW OR8  H1   SING N N 214 
A1BEW OR7  H92  SING N N 215 
A1BEW CB11 H95  SING N N 216 
A1BEW CB11 H93  SING N N 217 
A1BEW CB11 H94  SING N N 218 
A1BEW CB10 H96  SING N N 219 
A1BEW CB10 H98  SING N N 220 
A1BEW CB10 H97  SING N N 221 
# 
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 
A1BEW InChI            InChI                1.06    "InChI=1S/C62H90N13O14P.C18H9.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;1-2-12-6-7-15-9-8-13-4-3-5-14-10-11-16(12)18(15)17(13)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);3-11H;/q;;+4/p-1/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1" 
A1BEW InChIKey         InChI                1.06    KCIWFRREJXHRTL-WZHZPDAFSA-M                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                         
A1BEW 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#Cc7ccc8ccc9cccc%10ccc7c8c9%10)[N@@]%11C(=C(C)C%12=[N@+]6C(=C5)[C@@H](CCC(N)=O)[C@]%12(C)CC(N)=O)[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]2%11C)C)O[P](O)(=O)O[C@H]%13[C@@H](O)[C@H](O[C@@H]%13CO)n%14cnc%15cc(C)c(C)cc%14%15"                                                                                                                                                                                                                                                                                     
A1BEW 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#Cc7ccc8ccc9cccc%10ccc7c8c9%10)[N]%11C(=C(C)C%12=[N+]6C(=C5)[CH](CCC(N)=O)[C]%12(C)CC(N)=O)[CH](CCC(N)=O)[C](C)(CC(N)=O)[C]2%11C)C)O[P](O)(=O)O[CH]%13[CH](O)[CH](O[CH]%13CO)n%14cnc%15cc(C)c(C)cc%14%15"                                                                                                                                                                                                                                                                                                                
A1BEW 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#Cc1ccc2ccc3cccc4c3c2c1cc4)[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"                                                                                                                                                                                                                                                                                                                         
A1BEW 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#Cc1ccc2ccc3cccc4c3c2c1cc4)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           A1BEW 
_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)-5,7,10,10,15,17,20,21-octamethyl-1-(2-pyren-1-ylethynyl)-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 
A1BEW "Create component"   2024-11-01 RCSB 
A1BEW "Other modification" 2024-11-01 RCSB 
A1BEW "Modify charge"      2024-12-09 RCSB 
A1BEW "Initial release"    2025-09-24 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1BEW 
_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)-5,7,10,10,15,17,20,21-octamethyl-1-(2-pyren-1-ylethynyl)-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         ? 
# 
