data_A1BET
# 
_chem_comp.id                                    A1BET 
_chem_comp.name                                  ethynyl-benzothiophene-cobalamin 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C72 H94 Co N13 O14 P S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "1-[3-[(3~{R},4~{R},5~{R},9~{S},14~{S},15~{S},19~{S},20~{S},21~{R})-1-[2-(2,3,3~{a},6-tetrahydro-1-benzothiophen-2-yl)ethynyl]-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-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 [(2~{R},3~{S},4~{R},5~{S})-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-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                        1487.567 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BET 
_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        9E5L 
_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 
A1BET C4   C1  C  0 1 N N N N N N 13.790 4.484  34.074 -1.619  -2.735 0.174  C4   A1BET 1   
A1BET C3   C2  C  0 1 N N S N N N 13.922 5.756  34.912 -0.937  -3.474 1.280  C3   A1BET 2   
A1BET C2   C3  C  0 1 N N S N N N 12.409 6.053  35.139 -0.860  -2.454 2.437  C2   A1BET 3   
A1BET C1   C4  C  0 1 Y N N N N N 13.362 -0.858 35.743 -8.059  -0.382 0.875  C1   A1BET 4   
A1BET C    C5  C  0 1 Y N N N N N 13.757 -2.205 35.981 -9.304  -0.961 1.340  C    A1BET 5   
A1BET NB1  N1  N  0 1 Y N N N N N 11.458 5.455  28.694 8.462   -1.703 -0.774 NB1  A1BET 6   
A1BET CB2  C6  C  0 1 Y N N N N N 11.112 4.632  29.755 7.551   -2.467 -0.112 CB2  A1BET 7   
A1BET NB3  N2  N  0 1 Y N N N N N 12.121 4.431  30.623 8.150   -3.212 0.771  NB3  A1BET 8   
A1BET C10  C7  C  0 1 N N N N N N 13.130 1.000  30.131 -3.615  1.037  -2.996 C10  A1BET 9   
A1BET C11  C8  C  0 1 N N R N N N 11.681 5.472  33.863 -1.098  -1.131 1.701  C11  A1BET 10  
A1BET C12  C9  C  0 1 Y N N N N N 12.771 -0.804 34.448 -6.979  -1.136 1.092  C12  A1BET 11  
A1BET C13  C10 C  0 1 Y N N N N N 13.422 -3.005 34.810 -9.111  -2.214 1.931  C13  A1BET 12  
A1BET C14  C11 C  0 1 Y N N N N N 13.710 -4.329 34.865 -10.208 -2.918 2.437  C14  A1BET 13  
A1BET C15  C12 C  0 1 Y N N N N N 14.312 -4.909 36.002 -11.472 -2.383 2.353  C15  A1BET 14  
A1BET C16  C13 C  0 1 Y N N N N N 14.642 -4.140 37.121 -11.667 -1.140 1.767  C16  A1BET 15  
A1BET C17  C14 C  0 1 Y N N N N N 14.348 -2.780 37.116 -10.615 -0.435 1.270  C17  A1BET 16  
A1BET C18  C15 C  0 1 N N N N N N 11.762 0.965  30.373 -3.547  1.944  -1.950 C18  A1BET 17  
A1BET C19  C16 C  0 1 N N N N N N 10.818 0.038  29.648 -3.935  3.393  -2.165 C19  A1BET 18  
A1BET C1A  C17 C  0 1 N N S N N N 9.458  0.829  29.800 -3.577  4.037  -0.832 C1A  A1BET 19  
A1BET C1B  C18 C  0 1 N N N N N N 9.708  1.736  30.979 -3.102  2.847  -0.011 C1B  A1BET 20  
A1BET C1C  C19 C  0 1 N N N N N N 8.732  2.512  31.591 -2.643  3.107  1.251  C1C  A1BET 21  
A1BET C1D  C20 C  0 1 N N N N N N 9.100  3.491  32.596 -2.265  2.002  2.027  C1D  A1BET 22  
A1BET C1E  C21 C  0 1 N N R N N N 8.118  4.293  33.481 -1.814  1.954  3.455  C1E  A1BET 23  
A1BET C1F  C22 C  0 1 N N R N N N 9.032  5.448  33.945 -1.250  0.525  3.603  C1F  A1BET 24  
A1BET C1G  C23 C  0 1 N N R N N N 10.363 4.720  34.112 -2.007  -0.194 2.480  C1G  A1BET 25  
A1BET C1L  C24 C  0 1 N N N N N N 11.965 1.705  33.532 -4.554  -0.466 0.412  C1L  A1BET 26  
A1BET C20  C25 C  0 1 N N N N N N 11.438 6.503  32.758 0.221   -0.449 1.355  C20  A1BET 27  
A1BET C25  C26 C  0 1 N N N N N N 11.987 7.523  35.418 0.522   -2.467 3.082  C25  A1BET 28  
A1BET C26  C27 C  0 1 N N N N N N 11.998 5.253  36.389 -1.950  -2.712 3.467  C26  A1BET 29  
A1BET C27  C28 C  0 1 N N N N N N 12.905 5.373  37.596 -1.641  -3.983 4.216  C27  A1BET 30  
A1BET C2L  C29 C  0 1 N N N N N N 12.290 0.578  33.974 -5.647  -0.768 0.719  C2L  A1BET 31  
A1BET C30  C30 C  0 1 N N N N N N 14.790 6.804  34.152 0.472   -3.880 0.848  C30  A1BET 32  
A1BET C31  C31 C  0 1 N N N N N N 15.395 7.845  35.108 0.382   -4.931 -0.261 C31  A1BET 33  
A1BET C32  C32 C  0 1 N N N N N N 16.222 8.885  34.393 1.755   -5.491 -0.535 C32  A1BET 34  
A1BET C35  C33 C  0 1 N N N N N N 15.962 3.606  34.879 -1.734  -4.515 -1.563 C35  A1BET 35  
A1BET C36  C34 C  0 1 N N N N N N 17.371 1.990  32.585 -1.517  -3.017 -4.057 C36  A1BET 36  
A1BET C37  C35 C  0 1 N N N N N N 15.508 0.322  33.198 -3.859  -3.595 -3.352 C37  A1BET 37  
A1BET C38  C36 C  0 1 N N N N N N 16.409 -0.812 32.842 -4.401  -3.754 -4.749 C38  A1BET 38  
A1BET C41  C37 C  0 1 N N N N N N 16.153 2.543  29.992 -2.383  -0.790 -5.125 C41  A1BET 39  
A1BET C42  C38 C  0 1 N N N N N N 15.574 2.459  28.594 -3.033  0.386  -5.857 C42  A1BET 40  
A1BET C43  C39 C  0 1 N N N N N N 16.228 3.410  27.674 -2.154  0.811  -7.005 C43  A1BET 41  
A1BET C46  C40 C  0 1 N N N N N N 10.747 -1.258 30.514 -5.428  3.511  -2.454 C46  A1BET 42  
A1BET C47  C41 C  0 1 N N N N N N 11.259 -0.321 28.233 -3.122  3.999  -3.305 C47  A1BET 43  
A1BET C48  C42 C  0 1 N N N N N N 8.975  1.728  28.649 -2.445  5.047  -0.997 C48  A1BET 44  
A1BET C49  C43 C  0 1 N N N N N N 8.345  0.961  27.473 -3.032  6.424  -1.312 C49  A1BET 45  
A1BET C5   C44 C  0 1 N N N N N N 14.890 3.592  33.814 -1.940  -3.108 -1.078 C5   A1BET 46  
A1BET C50  C45 C  0 1 N N N N N N 7.372  -0.048 27.983 -1.913  7.404  -1.554 C50  A1BET 47  
A1BET C53  C46 C  0 1 N N N N N N 7.255  2.135  31.453 -2.546  4.508  1.780  C53  A1BET 48  
A1BET C54  C47 C  0 1 N N N N N N 7.635  3.385  34.669 -2.996  2.171  4.399  C54  A1BET 49  
A1BET C55  C48 C  0 1 N N N N N N 6.867  4.884  32.803 -0.731  2.996  3.714  C55  A1BET 50  
A1BET C56  C49 C  0 1 N N N N N N 7.165  5.578  31.483 0.432   2.773  2.746  C56  A1BET 51  
A1BET C57  C50 C  0 1 N N N N N N 5.881  5.918  30.754 1.527   3.766  3.040  C57  A1BET 52  
A1BET C6   C51 C  0 1 N N N N N N 14.832 2.651  32.793 -2.455  -2.101 -1.919 C6   A1BET 53  
A1BET C60  C52 C  0 1 N N N N N N 8.537  6.140  35.228 -1.603  -0.068 4.961  C60  A1BET 54  
A1BET C61  C53 C  0 1 N N N N N N 8.340  7.668  35.047 -0.886  0.697  6.044  C61  A1BET 55  
A1BET C7   C54 C  0 1 N N S N N N 15.903 1.610  32.407 -2.773  -2.520 -3.347 C7   A1BET 56  
A1BET C8   C55 C  0 1 N N S N N N 15.586 1.439  30.910 -3.284  -1.236 -3.980 C8   A1BET 57  
A1BET C9   C56 C  0 1 N N N N N N 14.067 1.624  30.945 -3.209  -0.262 -2.824 C9   A1BET 58  
A1BET CB4  C57 C  0 1 Y N N N N N 14.463 5.347  30.563 10.574  -3.487 1.450  CB4  A1BET 59  
A1BET CB5  C58 C  0 1 Y N N N N N 15.337 6.144  29.783 11.836  -3.040 1.179  CB5  A1BET 60  
A1BET CB6  C59 C  0 1 Y N N N N N 14.911 6.798  28.619 12.053  -2.081 0.200  CB6  A1BET 61  
A1BET CB7  C60 C  0 1 Y N N N N N 13.622 6.624  28.126 10.995  -1.562 -0.516 CB7  A1BET 62  
A1BET CB8  C61 C  0 1 Y N N N N N 12.771 5.809  28.900 9.705   -2.005 -0.255 CB8  A1BET 63  
A1BET CB9  C62 C  0 1 Y N N N N N 13.183 5.174  30.074 9.487   -2.976 0.736  CB9  A1BET 64  
A1BET CR1  C63 C  0 1 N N S N N N 10.596 5.928  27.622 8.177   -0.743 -1.843 CR1  A1BET 65  
A1BET CR2  C64 C  0 1 N N R N N N 9.816  7.140  28.159 8.036   0.673  -1.251 CR2  A1BET 66  
A1BET CR3  C65 C  0 1 N N S N N N 8.491  7.032  27.444 6.574   1.073  -1.569 CR3  A1BET 67  
A1BET CR4  C66 C  0 1 N N R N N N 8.272  5.533  27.397 5.903   -0.305 -1.799 CR4  A1BET 68  
A1BET CR5  C67 C  0 1 N N N N N N 7.452  5.077  26.245 4.667   -0.160 -2.689 CR5  A1BET 69  
A1BET N21  N3  N  0 1 N N N N N N 12.657 4.408  33.478 -1.877  -1.429 0.503  N21  A1BET 70  
A1BET N22  N4  N  0 1 N N N N N N 13.748 2.524  31.909 -2.771  -0.834 -1.690 N22  A1BET 71  
A1BET N23  N5  N  0 1 N N N N N N 11.088 1.879  31.132 -3.176  1.701  -0.700 N23  A1BET 72  
A1BET N24  N6  N  0 1 N N N N N N 10.295 3.719  33.016 -2.339  0.820  1.473  N24  A1BET 73  
A1BET N29  N7  N  0 1 N N N N N N 13.116 6.561  38.087 -2.475  -4.414 5.184  N29  A1BET 74  
A1BET N34  N8  N  0 1 N N N N N N 15.762 10.142 34.513 1.920   -6.438 -1.479 N34  A1BET 75  
A1BET N40  N9  N  0 1 N N N N N N 17.219 -1.209 33.810 -5.445  -4.575 -4.977 N40  A1BET 76  
A1BET N45  N10 N  0 1 N N N N N N 17.485 3.687  27.896 -2.529  1.835  -7.797 N45  A1BET 77  
A1BET N52  N11 N  0 1 N N N N N N 7.748  -1.307 27.876 -2.190  8.709  -1.750 N52  A1BET 78  
A1BET N59  N12 N  0 1 N N N N N N 5.447  7.167  30.741 2.557   3.907  2.182  N59  A1BET 79  
A1BET N63  N13 N  0 1 N N N N N N 8.359  8.379  36.167 -1.234  0.524  7.335  N63  A1BET 80  
A1BET O28  O1  O  0 1 N N N N N N 13.408 4.369  38.127 -0.644  -4.618 3.948  O28  A1BET 81  
A1BET O33  O2  O  0 1 N N N N N N 17.060 8.593  33.512 2.710   -5.089 0.095  O33  A1BET 82  
A1BET O39  O3  O  0 1 N N N N N N 16.350 -1.369 31.716 -3.897  -3.144 -5.668 O39  A1BET 83  
A1BET O44  O4  O  0 1 N N N N N N 15.598 3.852  26.701 -1.110  0.231  -7.216 O44  A1BET 84  
A1BET O51  O5  O  0 1 N N N N N N 6.267  0.345  28.394 -0.763  7.019  -1.573 O51  A1BET 85  
A1BET O58  O6  O  0 1 N N N N N N 5.295  5.017  30.149 1.481   4.439  4.048  O58  A1BET 86  
A1BET O62  O7  O  0 1 N N N N N N 8.525  8.234  33.949 0.003   1.469  5.754  O62  A1BET 87  
A1BET OP2  O8  O  0 1 N N N N N N 7.378  7.652  28.119 5.979   1.751  -0.461 OP2  A1BET 88  
A1BET OP3  O9  O  0 1 N N N N N N 5.369  9.019  28.555 5.059   3.788  0.924  OP3  A1BET 89  
A1BET OP4  O10 O  0 1 N N N N N N 6.153  8.771  26.195 4.197   3.276  -1.393 OP4  A1BET 90  
A1BET OP5  O11 O  0 1 N N N N N N 7.493  10.170 27.730 6.535   4.209  -1.211 OP5  A1BET 91  
A1BET OR6  O12 O  0 1 N N N N N N 9.610  4.951  27.312 6.927   -1.069 -2.473 OR6  A1BET 92  
A1BET OR7  O13 O  0 1 N N N N N N 9.713  7.088  29.564 8.252   0.649  0.161  OR7  A1BET 93  
A1BET OR8  O14 O  0 1 N N N N N N 7.339  3.657  26.151 4.027   -1.430 -2.825 OR8  A1BET 94  
A1BET P1   P1  P  0 1 N N N N N N 6.632  8.960  27.567 5.416   3.256  -0.553 P1   A1BET 95  
A1BET S    S1  S  0 1 Y N N N N N 12.813 -2.153 33.790 -7.404  -2.636 1.894  S    A1BET 96  
A1BET CB10 C68 C  0 0 N N N N N N 16.735 6.377  30.247 13.005  -3.594 1.952  CB10 A1BET 97  
A1BET CB11 C69 C  0 0 N N N N N N 15.899 7.651  27.847 13.454  -1.602 -0.082 CB11 A1BET 98  
A1BET CO1  CO1 CO 2 0 N N N N N N 11.941 3.136  32.310 -2.798  0.020  -0.080 CO1  A1BET 99  
A1BET CPR1 C70 C  0 0 N N N N N N 4.237  7.522  30.034 3.545   4.969  2.392  CPR1 A1BET 100 
A1BET CPR2 C71 C  0 0 N N R N N N 4.447  7.870  28.565 4.460   5.062  1.169  CPR2 A1BET 101 
A1BET CPR3 C72 C  0 0 N N N N N N 3.079  8.185  28.006 5.555   6.099  1.429  CPR3 A1BET 102 
A1BET H2   H2  H  0 1 N N N N N N 14.396 5.519  35.876 -1.513  -4.347 1.564  H2   A1BET 103 
A1BET H3   H3  H  0 1 N N N N N N 13.488 -0.027 36.422 -8.009  0.581  0.387  H3   A1BET 104 
A1BET H5   H5  H  0 1 N N N N N N 10.131 4.196  29.873 6.487   -2.457 -0.293 H5   A1BET 105 
A1BET H6   H6  H  0 1 N N N N N N 13.492 0.504  29.242 -4.011  1.357  -3.950 H6   A1BET 106 
A1BET H9   H9  H  0 1 N N N N N N 13.473 -4.955 34.018 -10.062 -3.886 2.893  H9   A1BET 107 
A1BET H10  H10 H  0 1 N N N N N N 14.522 -5.968 36.007 -12.316 -2.932 2.745  H10  A1BET 108 
A1BET H12  H12 H  0 1 N N N N N N 15.118 -4.595 37.977 -12.664 -0.728 1.706  H12  A1BET 109 
A1BET H13  H13 H  0 1 N N N N N N 14.573 -2.172 37.979 -10.782 0.531  0.817  H13  A1BET 110 
A1BET H15  H15 H  0 1 N N N N N N 8.663  0.112  30.052 -4.439  4.500  -0.366 H15  A1BET 111 
A1BET H17  H17 H  0 1 N N N N N N 9.117  6.191  33.139 -0.184  0.498  3.417  H17  A1BET 112 
A1BET H18  H18 H  0 1 N N N N N N 10.398 4.219  35.091 -2.893  -0.689 2.852  H18  A1BET 113 
A1BET H19  H19 H  0 1 N N N N N N 10.930 6.020  31.910 0.834   -1.125 0.760  H19  A1BET 114 
A1BET H20  H20 H  0 1 N N N N N N 10.808 7.316  33.148 0.022   0.459  0.785  H20  A1BET 115 
A1BET H21  H21 H  0 1 N N N N N N 12.401 6.914  32.422 0.749   -0.192 2.273  H21  A1BET 116 
A1BET H22  H22 H  0 1 N N N N N N 10.897 7.572  35.556 1.257   -2.085 2.373  H22  A1BET 117 
A1BET H23  H23 H  0 1 N N N N N N 12.488 7.882  36.329 0.514   -1.837 3.971  H23  A1BET 118 
A1BET H24  H24 H  0 1 N N N N N N 12.278 8.156  34.566 0.783   -3.487 3.361  H24  A1BET 119 
A1BET H25  H25 H  0 1 N N N N N N 10.996 5.593  36.689 -1.992  -1.879 4.168  H25  A1BET 120 
A1BET H26  H26 H  0 1 N N N N N N 11.956 4.191  36.107 -2.911  -2.812 2.962  H26  A1BET 121 
A1BET H27  H27 H  0 1 N N N N N N 15.606 6.281  33.633 1.005   -3.005 0.476  H27  A1BET 122 
A1BET H28  H28 H  0 1 N N N N N N 14.159 7.322  33.415 1.008   -4.297 1.701  H28  A1BET 123 
A1BET H29  H29 H  0 1 N N N N N N 14.576 8.352  35.639 -0.282  -5.735 0.054  H29  A1BET 124 
A1BET H30  H30 H  0 1 N N N N N N 16.037 7.324  35.834 -0.010  -4.470 -1.168 H30  A1BET 125 
A1BET H31  H31 H  0 1 N N N N N N 16.761 2.901  34.605 -1.428  -5.146 -0.728 H31  A1BET 126 
A1BET H32  H32 H  0 1 N N N N N N 16.381 4.620  34.964 -2.665  -4.894 -1.983 H32  A1BET 127 
A1BET H33  H33 H  0 1 N N N N N N 15.525 3.308  35.843 -0.959  -4.525 -2.329 H33  A1BET 128 
A1BET H34  H34 H  0 1 N N N N N N 17.587 2.900  32.007 -1.749  -3.224 -5.102 H34  A1BET 129 
A1BET H35  H35 H  0 1 N N N N N N 17.575 2.175  33.650 -0.742  -2.253 -4.001 H35  A1BET 130 
A1BET H36  H36 H  0 1 N N N N N N 18.008 1.168  32.227 -1.164  -3.929 -3.576 H36  A1BET 131 
A1BET H37  H37 H  0 1 N N N N N N 14.471 0.050  32.951 -4.666  -3.299 -2.681 H37  A1BET 132 
A1BET H38  H38 H  0 1 N N N N N N 15.588 0.522  34.277 -3.436  -4.541 -3.016 H38  A1BET 133 
A1BET H39  H39 H  0 1 N N N N N N 17.246 2.432  29.933 -2.241  -1.617 -5.820 H39  A1BET 134 
A1BET H40  H40 H  0 1 N N N N N N 15.907 3.525  30.422 -1.417  -0.480 -4.727 H40  A1BET 135 
A1BET H41  H41 H  0 1 N N N N N N 15.715 1.438  28.211 -4.008  0.081  -6.239 H41  A1BET 136 
A1BET H42  H42 H  0 1 N N N N N N 14.499 2.688  28.639 -3.159  1.220  -5.167 H42  A1BET 137 
A1BET H43  H43 H  0 1 N N N N N N 10.069 -1.982 30.037 -5.993  3.092  -1.622 H43  A1BET 138 
A1BET H44  H44 H  0 1 N N N N N N 11.752 -1.698 30.599 -5.691  4.562  -2.579 H44  A1BET 139 
A1BET H45  H45 H  0 1 N N N N N N 10.370 -1.009 31.517 -5.666  2.965  -3.366 H45  A1BET 140 
A1BET H46  H46 H  0 1 N N N N N N 10.519 -0.996 27.778 -3.346  3.471  -4.232 H46  A1BET 141 
A1BET H47  H47 H  0 1 N N N N N N 11.338 0.596  27.630 -3.379  5.052  -3.415 H47  A1BET 142 
A1BET H48  H48 H  0 1 N N N N N N 12.238 -0.821 28.270 -2.059  3.906  -3.082 H48  A1BET 143 
A1BET H49  H49 H  0 1 N N N N N N 8.224  2.426  29.048 -1.868  5.101  -0.073 H49  A1BET 144 
A1BET H50  H50 H  0 1 N N N N N N 9.837  2.295  28.269 -1.794  4.734  -1.814 H50  A1BET 145 
A1BET H51  H51 H  0 1 N N N N N N 7.822  1.670  26.814 -3.656  6.358  -2.203 H51  A1BET 146 
A1BET H52  H52 H  0 1 N N N N N N 9.137  0.449  26.906 -3.636  6.763  -0.470 H52  A1BET 147 
A1BET H53  H53 H  0 1 N N N N N N 6.638  2.862  32.002 -2.983  5.200  1.059  H53  A1BET 148 
A1BET H54  H54 H  0 1 N N N N N N 6.972  2.143  30.390 -3.085  4.579  2.724  H54  A1BET 149 
A1BET H55  H55 H  0 1 N N N N N N 7.093  1.129  31.868 -1.498  4.764  1.939  H55  A1BET 150 
A1BET H56  H56 H  0 1 N N N N N N 6.936  3.950  35.303 -3.750  1.405  4.219  H56  A1BET 151 
A1BET H57  H57 H  0 1 N N N N N N 7.128  2.495  34.268 -2.653  2.107  5.432  H57  A1BET 152 
A1BET H58  H58 H  0 1 N N N N N N 8.503  3.074  35.269 -3.428  3.156  4.220  H58  A1BET 153 
A1BET H59  H59 H  0 1 N N N N N N 6.154  4.068  32.614 -1.144  3.993  3.564  H59  A1BET 154 
A1BET H60  H60 H  0 1 N N N N N N 6.413  5.616  33.487 -0.374  2.901  4.739  H60  A1BET 155 
A1BET H61  H61 H  0 1 N N N N N N 7.724  6.504  31.680 0.818   1.761  2.867  H61  A1BET 156 
A1BET H62  H62 H  0 1 N N N N N N 7.772  4.911  30.853 0.084   2.909  1.722  H62  A1BET 157 
A1BET H63  H63 H  0 1 N N N N N N 7.575  5.693  35.520 -2.679  0.001  5.120  H63  A1BET 158 
A1BET H64  H64 H  0 1 N N N N N N 9.276  5.973  36.025 -1.297  -1.113 4.992  H64  A1BET 159 
A1BET H65  H65 H  0 1 N N N N N N 15.864 0.437  30.552 -4.310  -1.350 -4.314 H65  A1BET 160 
A1BET H67  H67 H  0 1 N N N N N N 14.781 4.898  31.492 10.417  -4.234 2.214  H67  A1BET 161 
A1BET H68  H68 H  0 1 N N N N N N 13.293 7.085  27.206 11.169  -0.816 -1.277 H68  A1BET 162 
A1BET H69  H69 H  0 1 N N N N N N 11.180 6.216  26.736 8.981   -0.758 -2.579 H69  A1BET 163 
A1BET H70  H70 H  0 1 N N N N N N 10.326 8.061  27.841 8.732   1.359  -1.733 H70  A1BET 164 
A1BET H71  H71 H  0 1 N N N N N N 8.590  7.422  26.420 6.526   1.685  -2.469 H71  A1BET 165 
A1BET H72  H72 H  0 1 N N N N N N 7.790  5.215  28.333 5.639   -0.767 -0.849 H72  A1BET 166 
A1BET H73  H73 H  0 1 N N N N N N 6.442  5.500  26.348 3.974   0.549  -2.235 H73  A1BET 167 
A1BET H74  H74 H  0 1 N N N N N N 7.914  5.451  25.319 4.967   0.203  -3.672 H74  A1BET 168 
A1BET H75  H75 H  0 1 N N N N N N 13.688 6.672  38.900 -3.273  -3.906 5.399  H75  A1BET 169 
A1BET H76  H76 H  0 1 N N N N N N 12.706 7.362  37.651 -2.276  -5.232 5.666  H76  A1BET 170 
A1BET H77  H77 H  0 1 N N N N N N 16.090 10.856 33.894 1.155   -6.759 -1.982 H77  A1BET 171 
A1BET H78  H78 H  0 1 N N N N N N 15.092 10.364 35.221 2.803   -6.798 -1.655 H78  A1BET 172 
A1BET H79  H79 H  0 1 N N N N N N 17.826 -1.990 33.665 -5.848  -5.063 -4.242 H79  A1BET 173 
A1BET H80  H80 H  0 1 N N N N N N 17.224 -0.728 34.687 -5.794  -4.678 -5.877 H80  A1BET 174 
A1BET H81  H81 H  0 1 N N N N N N 17.985 4.281  27.266 -3.364  2.299  -7.628 H81  A1BET 175 
A1BET H82  H82 H  0 1 N N N N N N 17.948 3.305  28.696 -1.963  2.109  -8.535 H82  A1BET 176 
A1BET H83  H83 H  0 1 N N N N N N 7.120  -2.040 28.137 -3.112  9.005  -1.808 H83  A1BET 177 
A1BET H84  H84 H  0 1 N N N N N N 8.661  -1.529 27.533 -1.468  9.351  -1.834 H84  A1BET 178 
A1BET H85  H85 H  0 1 N N N N N N 5.962  7.874  31.226 2.645   3.305  1.427  H85  A1BET 179 
A1BET H86  H86 H  0 1 N N N N N N 8.521  9.365  36.131 -1.945  -0.094 7.567  H86  A1BET 180 
A1BET H87  H87 H  0 1 N N N N N N 8.211  7.929  37.048 -0.773  1.016  8.032  H87  A1BET 181 
A1BET H88  H88 H  0 1 N N N N N N 7.579  10.613 26.894 7.363   4.244  -0.712 H88  A1BET 182 
A1BET H89  H89 H  0 1 N N N N N N 9.229  7.844  29.875 9.134   0.349  0.419  H89  A1BET 183 
A1BET H90  H90 H  0 1 N N N N N N 6.806  3.430  25.398 3.309   -1.441 -3.473 H90  A1BET 184 
A1BET H91  H91 H  0 1 N N N N N N 17.397 5.610  29.818 13.400  -4.470 1.437  H91  A1BET 185 
A1BET H92  H92 H  0 1 N N N N N N 17.068 7.373  29.921 13.784  -2.835 2.027  H92  A1BET 186 
A1BET H93  H93 H  0 1 N N N N N N 16.771 6.320  31.345 12.678  -3.878 2.953  H93  A1BET 187 
A1BET H94  H94 H  0 1 N N N N N N 16.431 7.025  27.116 13.904  -2.229 -0.851 H94  A1BET 188 
A1BET H95  H95 H  0 1 N N N N N N 15.359 8.452  27.320 13.422  -0.569 -0.427 H95  A1BET 189 
A1BET H96  H96 H  0 1 N N N N N N 16.624 8.095  28.545 14.049  -1.662 0.830  H96  A1BET 190 
A1BET H8   H8  H  0 1 N N N N N N 3.543  6.671  30.090 3.031   5.919  2.535  H8   A1BET 191 
A1BET H11  H11 H  0 1 N N N N N N 3.789  8.394  30.534 4.141   4.741  3.275  H11  A1BET 192 
A1BET H14  H14 H  0 1 N N N N N N 4.887  7.013  28.034 3.875   5.362  0.299  H14  A1BET 193 
A1BET H1   H1  H  0 1 N N N N N N 2.450  7.284  28.046 6.140   5.799  2.299  H1   A1BET 194 
A1BET H7   H7  H  0 1 N N N N N N 2.614  8.984  28.603 6.207   6.165  0.558  H7   A1BET 195 
A1BET H4   H4  H  0 1 N N N N N N 3.177  8.517  26.962 5.098   7.070  1.616  H4   A1BET 196 
# 
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 
A1BET C4   C3   SING N N 1   
A1BET C4   C5   DOUB N N 2   
A1BET C4   N21  SING N N 3   
A1BET C3   C2   SING N N 4   
A1BET C3   C30  SING N N 5   
A1BET C2   C11  SING N N 6   
A1BET C2   C25  SING N N 7   
A1BET C2   C26  SING N N 8   
A1BET C1   C    SING Y N 9   
A1BET C1   C12  DOUB Y N 10  
A1BET C    C13  DOUB Y N 11  
A1BET C    C17  SING Y N 12  
A1BET NB1  CB2  SING Y N 13  
A1BET NB1  CB8  SING Y N 14  
A1BET NB1  CR1  SING N N 15  
A1BET CB2  NB3  DOUB Y N 16  
A1BET NB3  CB9  SING Y N 17  
A1BET C10  C18  SING N N 18  
A1BET C10  C9   DOUB N N 19  
A1BET C11  C1G  SING N N 20  
A1BET C11  C20  SING N N 21  
A1BET C11  N21  SING N N 22  
A1BET C12  C2L  SING N N 23  
A1BET C12  S    SING Y N 24  
A1BET C13  C14  SING Y N 25  
A1BET C13  S    SING Y N 26  
A1BET C14  C15  DOUB Y N 27  
A1BET C15  C16  SING Y N 28  
A1BET C16  C17  DOUB Y N 29  
A1BET C18  C19  SING N N 30  
A1BET C18  N23  DOUB N N 31  
A1BET C19  C1A  SING N N 32  
A1BET C19  C46  SING N N 33  
A1BET C19  C47  SING N N 34  
A1BET C1A  C1B  SING N N 35  
A1BET C1A  C48  SING N N 36  
A1BET C1B  C1C  DOUB N N 37  
A1BET C1B  N23  SING N N 38  
A1BET C1C  C1D  SING N N 39  
A1BET C1C  C53  SING N N 40  
A1BET C1D  C1E  SING N N 41  
A1BET C1D  N24  DOUB N N 42  
A1BET C1E  C1F  SING N N 43  
A1BET C1E  C54  SING N N 44  
A1BET C1E  C55  SING N N 45  
A1BET C1F  C1G  SING N N 46  
A1BET C1F  C60  SING N N 47  
A1BET C1G  N24  SING N N 48  
A1BET C1L  C2L  TRIP N N 49  
A1BET C1L  CO1  SING N N 50  
A1BET C26  C27  SING N N 51  
A1BET C27  N29  SING N N 52  
A1BET C27  O28  DOUB N N 53  
A1BET C30  C31  SING N N 54  
A1BET C31  C32  SING N N 55  
A1BET C32  N34  SING N N 56  
A1BET C32  O33  DOUB N N 57  
A1BET C35  C5   SING N N 58  
A1BET C36  C7   SING N N 59  
A1BET C37  C38  SING N N 60  
A1BET C37  C7   SING N N 61  
A1BET C38  N40  SING N N 62  
A1BET C38  O39  DOUB N N 63  
A1BET C41  C42  SING N N 64  
A1BET C41  C8   SING N N 65  
A1BET C42  C43  SING N N 66  
A1BET C43  N45  SING N N 67  
A1BET C43  O44  DOUB N N 68  
A1BET C48  C49  SING N N 69  
A1BET C49  C50  SING N N 70  
A1BET C5   C6   SING N N 71  
A1BET C50  N52  SING N N 72  
A1BET C50  O51  DOUB N N 73  
A1BET C55  C56  SING N N 74  
A1BET C56  C57  SING N N 75  
A1BET C57  N59  SING N N 76  
A1BET C57  O58  DOUB N N 77  
A1BET C6   C7   SING N N 78  
A1BET C6   N22  DOUB N N 79  
A1BET C60  C61  SING N N 80  
A1BET C61  N63  SING N N 81  
A1BET C61  O62  DOUB N N 82  
A1BET C7   C8   SING N N 83  
A1BET C8   C9   SING N N 84  
A1BET C9   N22  SING N N 85  
A1BET CB4  CB5  DOUB Y N 86  
A1BET CB4  CB9  SING Y N 87  
A1BET CB5  CB6  SING Y N 88  
A1BET CB5  CB10 SING N N 89  
A1BET CB6  CB7  DOUB Y N 90  
A1BET CB6  CB11 SING N N 91  
A1BET CB7  CB8  SING Y N 92  
A1BET CB8  CB9  DOUB Y N 93  
A1BET CR1  CR2  SING N N 94  
A1BET CR1  OR6  SING N N 95  
A1BET CR2  CR3  SING N N 96  
A1BET CR2  OR7  SING N N 97  
A1BET CR3  CR4  SING N N 98  
A1BET CR3  OP2  SING N N 99  
A1BET CR4  CR5  SING N N 100 
A1BET CR4  OR6  SING N N 101 
A1BET CR5  OR8  SING N N 102 
A1BET N21  CO1  SING N N 103 
A1BET N22  CO1  SING N N 104 
A1BET N23  CO1  SING N N 105 
A1BET N24  CO1  SING N N 106 
A1BET N59  CPR1 SING N N 107 
A1BET OP2  P1   SING N N 108 
A1BET OP3  P1   SING N N 109 
A1BET OP3  CPR2 SING N N 110 
A1BET OP4  P1   DOUB N N 111 
A1BET OP5  P1   SING N N 112 
A1BET CPR1 CPR2 SING N N 113 
A1BET CPR2 CPR3 SING N N 114 
A1BET C3   H2   SING N N 115 
A1BET C1   H3   SING N N 116 
A1BET CB2  H5   SING N N 117 
A1BET C10  H6   SING N N 118 
A1BET C14  H9   SING N N 119 
A1BET C15  H10  SING N N 120 
A1BET C16  H12  SING N N 121 
A1BET C17  H13  SING N N 122 
A1BET C1A  H15  SING N N 123 
A1BET C1F  H17  SING N N 124 
A1BET C1G  H18  SING N N 125 
A1BET C20  H19  SING N N 126 
A1BET C20  H20  SING N N 127 
A1BET C20  H21  SING N N 128 
A1BET C25  H22  SING N N 129 
A1BET C25  H23  SING N N 130 
A1BET C25  H24  SING N N 131 
A1BET C26  H25  SING N N 132 
A1BET C26  H26  SING N N 133 
A1BET C30  H27  SING N N 134 
A1BET C30  H28  SING N N 135 
A1BET C31  H29  SING N N 136 
A1BET C31  H30  SING N N 137 
A1BET C35  H31  SING N N 138 
A1BET C35  H32  SING N N 139 
A1BET C35  H33  SING N N 140 
A1BET C36  H34  SING N N 141 
A1BET C36  H35  SING N N 142 
A1BET C36  H36  SING N N 143 
A1BET C37  H37  SING N N 144 
A1BET C37  H38  SING N N 145 
A1BET C41  H39  SING N N 146 
A1BET C41  H40  SING N N 147 
A1BET C42  H41  SING N N 148 
A1BET C42  H42  SING N N 149 
A1BET C46  H43  SING N N 150 
A1BET C46  H44  SING N N 151 
A1BET C46  H45  SING N N 152 
A1BET C47  H46  SING N N 153 
A1BET C47  H47  SING N N 154 
A1BET C47  H48  SING N N 155 
A1BET C48  H49  SING N N 156 
A1BET C48  H50  SING N N 157 
A1BET C49  H51  SING N N 158 
A1BET C49  H52  SING N N 159 
A1BET C53  H53  SING N N 160 
A1BET C53  H54  SING N N 161 
A1BET C53  H55  SING N N 162 
A1BET C54  H56  SING N N 163 
A1BET C54  H57  SING N N 164 
A1BET C54  H58  SING N N 165 
A1BET C55  H59  SING N N 166 
A1BET C55  H60  SING N N 167 
A1BET C56  H61  SING N N 168 
A1BET C56  H62  SING N N 169 
A1BET C60  H63  SING N N 170 
A1BET C60  H64  SING N N 171 
A1BET C8   H65  SING N N 172 
A1BET CB4  H67  SING N N 173 
A1BET CB7  H68  SING N N 174 
A1BET CR1  H69  SING N N 175 
A1BET CR2  H70  SING N N 176 
A1BET CR3  H71  SING N N 177 
A1BET CR4  H72  SING N N 178 
A1BET CR5  H73  SING N N 179 
A1BET CR5  H74  SING N N 180 
A1BET N29  H75  SING N N 181 
A1BET N29  H76  SING N N 182 
A1BET N34  H77  SING N N 183 
A1BET N34  H78  SING N N 184 
A1BET N40  H79  SING N N 185 
A1BET N40  H80  SING N N 186 
A1BET N45  H81  SING N N 187 
A1BET N45  H82  SING N N 188 
A1BET N52  H83  SING N N 189 
A1BET N52  H84  SING N N 190 
A1BET N59  H85  SING N N 191 
A1BET N63  H86  SING N N 192 
A1BET N63  H87  SING N N 193 
A1BET OP5  H88  SING N N 194 
A1BET OR7  H89  SING N N 195 
A1BET OR8  H90  SING N N 196 
A1BET CB10 H91  SING N N 197 
A1BET CB10 H92  SING N N 198 
A1BET CB10 H93  SING N N 199 
A1BET CB11 H94  SING N N 200 
A1BET CB11 H95  SING N N 201 
A1BET CB11 H96  SING N N 202 
A1BET CPR1 H8   SING N N 203 
A1BET CPR1 H11  SING N N 204 
A1BET CPR2 H14  SING N N 205 
A1BET CPR3 H1   SING N N 206 
A1BET CPR3 H7   SING N N 207 
A1BET CPR3 H4   SING N N 208 
# 
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 
A1BET InChI            InChI                1.06    "InChI=1S/C62H90N13O14P.C10H5S.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;1-2-9-7-8-5-3-4-6-10(8)11-9;/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);3-7H;/q;;+4/p-1/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1" 
A1BET InChIKey         InChI                1.06    BQDDNGMCAFMKLU-WZHZPDAFSA-M                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            
A1BET 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#Cc7sc8ccccc8c7)[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"                                                                                                                                                                                                                                                                            
A1BET 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#Cc7sc8ccccc8c7)[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"                                                                                                                                                                                                                                                                                                      
A1BET 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#Cc1cc2ccccc2s1)[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"                                                                                                                                                                                                                                                                                                       
A1BET 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#Cc1cc2ccccc2s1)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           A1BET 
_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-(1-benzothiophen-2-yl)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.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1BET 
_pdbx_chem_comp_synonyms.name         "1-[3-[(3~{R},4~{R},5~{R},9~{S},14~{S},15~{S},19~{S},20~{S},21~{R})-1-[2-(2,3,3~{a},6-tetrahydro-1-benzothiophen-2-yl)ethynyl]-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-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 [(2~{R},3~{S},4~{R},5~{S})-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] hydrogen phosphate" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BET "Create component"   2024-11-01 RCSB 
A1BET "Other modification" 2024-11-01 RCSB 
A1BET "Modify charge"      2024-12-09 RCSB 
A1BET "Initial release"    2025-09-24 RCSB 
# 
