data_A1IR6
# 
_chem_comp.id                                    A1IR6 
_chem_comp.name                                  "(Ribitol-phosphate)4-(CH2)6-NH2" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H59 N O29 P4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "[(2S,3S,4R)-5-[[(2S,3R,4R)-5-[[(2S,3R,4R)-5-[6-azanylhexoxy(oxidanyl)phosphoryl]oxy-2,3,4-tris(oxidanyl)pentoxy]-oxidanyl-phosphoryl]oxy-2,3,4-tris(oxidanyl)pentoxy]-oxidanyl-phosphoryl]oxy-2,3,4-tris(oxidanyl)pentyl] [(2R,3S,4S)-2,3,4,5-tetrakis(oxidanyl)pentyl] hydrogen phosphate" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-04 
_chem_comp.pdbx_modified_date                    2024-12-13 
_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                        973.631 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IR6 
_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        9GZK 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IR6 O01  O01  O 0 1 N N N N N N 8.988   -1.282 -3.558 -9.831  0.238   1.367  O01  A1IR6 1   
A1IR6 C02  C02  C 0 1 N N S N N N 9.873   -1.380 -2.492 -9.926  0.611   -0.009 C02  A1IR6 2   
A1IR6 C03  C03  C 0 1 N N S N N N 9.166   -2.022 -1.300 -9.204  1.942   -0.228 C03  A1IR6 3   
A1IR6 O04  O04  O 0 1 N N N N N N 9.886   -1.758 -0.134 -9.299  2.314   -1.604 O04  A1IR6 4   
A1IR6 C05  C05  C 0 1 N N R N N N 9.077   -3.539 -1.514 -7.731  1.792   0.160  C05  A1IR6 5   
A1IR6 O06  O06  O 0 1 N N N N N N 9.861   -3.901 -2.603 -7.636  1.420   1.536  O06  A1IR6 6   
A1IR6 C07  C07  C 0 1 N N N N N N 7.619   -3.933 -1.781 -7.008  3.123   -0.060 C07  A1IR6 7   
A1IR6 O08  O08  O 0 1 N N N N N N 6.968   -4.082 -0.546 -5.612  2.954   0.191  O08  A1IR6 8   
A1IR6 P09  P09  P 0 1 N N N N N N 5.626   -5.047 -0.474 -4.545  4.152   0.056  P09  A1IR6 9   
A1IR6 O10  O10  O 0 1 N N N N N N 4.370   -4.198 0.202  -3.059  3.575   0.282  O10  A1IR6 10  
A1IR6 C11  C11  C 0 1 N N N N N N 3.080   -4.757 0.155  -1.883  4.371   0.123  C11  A1IR6 11  
A1IR6 C12  C12  C 0 1 N N S N N N 2.074   -3.686 0.601  -0.646  3.517   0.412  C12  A1IR6 12  
A1IR6 O13  O13  O 0 1 N N N N N N 2.400   -3.248 1.877  -0.652  3.121   1.785  O13  A1IR6 13  
A1IR6 C14  C14  C 0 1 N N R N N N 0.663   -4.282 0.612  0.615   4.333   0.122  C14  A1IR6 14  
A1IR6 O15  O15  O 0 1 N N N N N N 0.658   -5.474 -0.107 0.621   4.730   -1.251 O15  A1IR6 15  
A1IR6 C16  C16  C 0 1 N N R N N N -0.317  -3.291 -0.033 1.852   3.479   0.411  C16  A1IR6 16  
A1IR6 O17  O17  O 0 1 N N N N N N 0.196   -2.858 -1.255 1.847   3.082   1.783  O17  A1IR6 17  
A1IR6 C18  C18  C 0 1 N N N N N N -0.511  -2.089 0.894  3.114   4.294   0.120  C18  A1IR6 18  
A1IR6 O19  O19  O 0 1 N N N N N N -1.575  -1.294 0.382  4.265   3.462   0.278  O19  A1IR6 19  
A1IR6 P20  P20  P 0 1 N N N N N N -1.651  0.318  0.828  5.768   3.993   0.050  P20  A1IR6 20  
A1IR6 O21  O21  O 0 1 N N N N N N -3.259  0.809  0.886  6.797   2.763   0.184  O21  A1IR6 21  
A1IR6 C22  C22  C 0 1 N N N N N N -3.557  2.110  1.401  8.198   2.889   -0.067 C22  A1IR6 22  
A1IR6 C23  C23  C 0 1 N N S N N N -5.039  2.408  1.137  8.880   1.537   0.151  C23  A1IR6 23  
A1IR6 O24  O24  O 0 1 N N N N N N -5.170  3.064  -0.089 8.775   1.167   1.528  O24  A1IR6 24  
A1IR6 C25  C25  C 0 1 N N R N N N -5.588  3.296  2.252  10.356  1.641   -0.238 C25  A1IR6 25  
A1IR6 O26  O26  O 0 1 N N N N N N -5.326  2.704  3.493  10.461  2.010   -1.614 O26  A1IR6 26  
A1IR6 C27  C27  C 0 1 N N R N N N -7.096  3.461  2.075  11.038  0.288   -0.019 C27  A1IR6 27  
A1IR6 O28  O28  O 0 1 N N N N N N -7.450  4.791  2.312  10.932  -0.081  1.357  O28  A1IR6 28  
A1IR6 C29  C29  C 0 1 N N N N N N -7.833  2.550  3.069  12.514  0.393   -0.408 C29  A1IR6 29  
A1IR6 O30  O30  O 0 1 N N N N N N -8.883  1.897  2.380  13.123  -0.897  -0.315 O30  A1IR6 30  
A1IR6 P31  P31  P 0 1 N N N N N N -9.985  1.018  3.263  14.675  -1.160  -0.654 P31  A1IR6 31  
A1IR6 O32  O32  O 0 1 N N N N N N -10.767 -0.056 2.262  15.045  -2.690  -0.317 O32  A1IR6 32  
A1IR6 C33  C33  C 0 1 N N N N N N -11.190 -1.292 2.800  16.374  -3.208  -0.411 C33  A1IR6 33  
A1IR6 C34  C34  C 0 1 N N N N N N -12.190 -1.933 1.817  16.373  -4.688  -0.023 C34  A1IR6 34  
A1IR6 C35  C35  C 0 1 N N N N N N -11.536 -3.025 0.948  17.796  -5.242  -0.124 C35  A1IR6 35  
A1IR6 C36  C36  C 0 1 N N N N N N -12.564 -3.762 0.063  17.795  -6.722  0.264  C36  A1IR6 36  
A1IR6 C37  C37  C 0 1 N N N N N N -11.939 -4.292 -1.241 19.218  -7.276  0.163  C37  A1IR6 37  
A1IR6 C38  C38  C 0 1 N N N N N N -12.866 -5.265 -1.978 19.217  -8.756  0.552  C38  A1IR6 38  
A1IR6 N39  N39  N 0 1 N N N N N N -12.367 -5.523 -3.317 20.583  -9.288  0.455  N39  A1IR6 39  
A1IR6 O40  O40  O 0 1 N N N N N N -10.994 1.954  3.883  15.517  -0.257  0.162  O40  A1IR6 40  
A1IR6 O41  O41  O 0 1 N N N N N N -9.265  0.258  4.354  14.939  -0.875  -2.216 O41  A1IR6 41  
A1IR6 O42  O42  O 0 1 N N N N N N -0.904  1.157  -0.184 6.117   5.108   1.158  O42  A1IR6 42  
A1IR6 O43  O43  O 0 1 N N N N N N -1.023  0.493  2.189  5.882   4.587   -1.300 O43  A1IR6 43  
A1IR6 O44  O44  O 0 1 N N N N N N 5.244   -5.485 -1.868 -4.642  4.749   -1.295 O44  A1IR6 44  
A1IR6 O45  O45  O 0 1 N N N N N N 5.925   -6.264 0.373  -4.858  5.277   1.164  O45  A1IR6 45  
A1IR6 C46  C46  C 0 1 N N N N N N 10.366  0.030  -2.101 -11.399 0.761   -0.396 C46  A1IR6 46  
A1IR6 O47  O47  O 0 1 N N N N N N 9.299   0.943  -2.287 -12.047 -0.510  -0.303 O47  A1IR6 47  
A1IR6 P48  P48  P 0 1 N N N N N N 9.657   2.490  -2.810 -13.607 -0.725  -0.640 P48  A1IR6 48  
A1IR6 O49  O49  O 0 1 N N N N N N 9.086   3.603  -1.697 -14.024 -2.243  -0.302 O49  A1IR6 49  
A1IR6 C50  C50  C 0 1 N N N N N N 8.128   4.561  -2.125 -15.368 -2.719  -0.395 C50  A1IR6 50  
A1IR6 C51  C51  C 0 1 N N R N N N 8.564   5.948  -1.611 -15.413 -4.199  -0.007 C51  A1IR6 51  
A1IR6 O52  O52  O 0 1 N N N N N N 8.267   6.912  -2.569 -15.055 -4.341  1.369  O52  A1IR6 52  
A1IR6 C53  C53  C 0 1 N N S N N N 7.819   6.270  -0.316 -16.826 -4.741  -0.226 C53  A1IR6 53  
A1IR6 O54  O54  O 0 1 N N N N N N 8.660   6.034  0.777  -17.184 -4.598  -1.602 O54  A1IR6 54  
A1IR6 C55  C55  C 0 1 N N S N N N 7.393   7.737  -0.323 -16.871 -6.220  0.162  C55  A1IR6 55  
A1IR6 O56  O56  O 0 1 N N N N N N 6.239   7.884  -1.101 -16.514 -6.363  1.538  O56  A1IR6 56  
A1IR6 C57  C57  C 0 1 N N N N N N 7.105   8.191  1.109  -18.285 -6.762  -0.056 C57  A1IR6 57  
A1IR6 O58  O58  O 0 1 N N N N N N 6.474   9.439  1.057  -18.300 -8.169  0.195  O58  A1IR6 58  
A1IR6 O59  O59  O 0 1 N N N N N N 11.152  2.641  -2.950 -14.420 0.204   0.177  O59  A1IR6 59  
A1IR6 O60  O60  O 0 1 N N N N N N 8.998   2.735  -4.151 -13.864 -0.432  -2.202 O60  A1IR6 60  
A1IR6 H021 H021 H 0 0 N N N N N N 10.744  -1.995 -2.762 -9.464  -0.159  -0.627 H021 A1IR6 61  
A1IR6 H031 H031 H 0 0 N N N N N N 8.147   -1.614 -1.229 -9.665  2.712   0.390  H031 A1IR6 62  
A1IR6 H051 H051 H 0 0 N N N N N N 9.419   -4.046 -0.600 -7.269  1.022   -0.458 H051 A1IR6 63  
A1IR6 H121 H121 H 0 0 N N N N N N 2.102   -2.854 -0.118 -0.660  2.631   -0.223 H121 A1IR6 64  
A1IR6 H141 H141 H 0 0 N N N N N N 0.358   -4.454 1.655  0.629   5.219   0.756  H141 A1IR6 65  
A1IR6 H161 H161 H 0 0 N N N N N N -1.286  -3.792 -0.173 1.838   2.593   -0.224 H161 A1IR6 66  
A1IR6 H231 H231 H 0 0 N N N N N N -5.595  1.459  1.132  8.394   0.781   -0.466 H231 A1IR6 67  
A1IR6 H251 H251 H 0 0 N N N N N N -5.112  4.285  2.186  10.842  2.396   0.379  H251 A1IR6 68  
A1IR6 H271 H271 H 0 0 N N N N N N -7.369  3.162  1.052  10.552  -0.467  -0.636 H271 A1IR6 69  
A1IR6 H511 H511 H 0 0 N N N N N N 9.644   5.923  -1.403 -14.710 -4.757  -0.625 H511 A1IR6 70  
A1IR6 H531 H531 H 0 0 N N N N N N 6.920   5.639  -0.257 -17.529 -4.182  0.392  H531 A1IR6 71  
A1IR6 H551 H551 H 0 0 N N N N N N 8.215   8.344  -0.730 -16.168 -6.779  -0.455 H551 A1IR6 72  
A1IR6 H011 H011 H 0 0 N N N N N N 9.428   -0.883 -4.299 -10.223 0.879   1.976  H011 A1IR6 73  
A1IR6 H041 H041 H 0 0 N N N N N N 9.941   -0.819 -0.001 -8.907  1.673   -2.213 H041 A1IR6 74  
A1IR6 H061 H061 H 0 0 N N N N N N 9.806   -4.840 -2.735 -8.028  2.061   2.145  H061 A1IR6 75  
A1IR6 H071 H071 H 0 0 N N N N N N 7.123   -3.147 -2.370 -7.156  3.451   -1.089 H071 A1IR6 76  
A1IR6 H072 H072 H 0 0 N N N N N N 7.586   -4.882 -2.335 -7.411  3.872   0.622  H072 A1IR6 77  
A1IR6 H111 H111 H 0 0 N N N N N N 2.851   -5.078 -0.872 -1.834  4.747   -0.899 H111 A1IR6 78  
A1IR6 H112 H112 H 0 0 N N N N N N 3.025   -5.623 0.831  -1.915  5.210   0.818  H112 A1IR6 79  
A1IR6 H131 H131 H 0 0 N N N N N N 1.778   -2.585 2.153  -0.640  3.860   2.408  H131 A1IR6 80  
A1IR6 H151 H151 H 0 0 N N N N N N -0.217  -5.844 -0.101 0.609   3.990   -1.874 H151 A1IR6 81  
A1IR6 H171 H171 H 0 0 N N N N N N -0.410  -2.245 -1.654 1.858   3.821   2.407  H171 A1IR6 82  
A1IR6 H181 H181 H 0 0 N N N N N N -0.762  -2.438 1.907  3.075   4.672   -0.901 H181 A1IR6 83  
A1IR6 H182 H182 H 0 0 N N N N N N 0.414   -1.494 0.929  3.173   5.132   0.815  H182 A1IR6 84  
A1IR6 H221 H221 H 0 0 N N N N N N -3.360  2.135  2.483  8.355   3.213   -1.096 H221 A1IR6 85  
A1IR6 H222 H222 H 0 0 N N N N N N -2.931  2.861  0.897  8.625   3.625   0.614  H222 A1IR6 86  
A1IR6 H241 H241 H 0 0 N N N N N N -6.087  3.249  -0.253 9.187   1.796   2.136  H241 A1IR6 87  
A1IR6 H261 H261 H 0 0 N N N N N N -5.668  3.256  4.186  10.049  1.382   -2.223 H261 A1IR6 88  
A1IR6 H281 H281 H 0 0 N N N N N N -8.388  4.894  2.202  11.344  0.548   1.966  H281 A1IR6 89  
A1IR6 H291 H291 H 0 0 N N N N N N -7.135  1.804  3.477  12.595  0.760   -1.431 H291 A1IR6 90  
A1IR6 H292 H292 H 0 0 N N N N N N -8.246  3.154  3.891  13.019  1.083   0.267  H292 A1IR6 91  
A1IR6 H331 H331 H 0 0 N N N N N N -10.323 -1.956 2.933  16.734  -3.101  -1.434 H331 A1IR6 92  
A1IR6 H332 H332 H 0 0 N N N N N N -11.678 -1.127 3.772  17.028  -2.655  0.264  H332 A1IR6 93  
A1IR6 H341 H341 H 0 0 N N N N N N -13.012 -2.384 2.392  16.013  -4.795  1.000  H341 A1IR6 94  
A1IR6 H342 H342 H 0 0 N N N N N N -12.590 -1.149 1.158  15.719  -5.240  -0.698 H342 A1IR6 95  
A1IR6 H351 H351 H 0 0 N N N N N N -10.782 -2.556 0.299  18.156  -5.135  -1.147 H351 A1IR6 96  
A1IR6 H352 H352 H 0 0 N N N N N N -11.048 -3.757 1.608  18.450  -4.690  0.551  H352 A1IR6 97  
A1IR6 H361 H361 H 0 0 N N N N N N -12.974 -4.611 0.629  17.435  -6.829  1.288  H361 A1IR6 98  
A1IR6 H362 H362 H 0 0 N N N N N N -13.376 -3.065 -0.192 17.141  -7.274  -0.411 H362 A1IR6 99  
A1IR6 H371 H371 H 0 0 N N N N N N -11.724 -3.439 -1.902 19.578  -7.169  -0.860 H371 A1IR6 100 
A1IR6 H372 H372 H 0 0 N N N N N N -11.001 -4.813 -0.997 19.872  -6.724  0.839  H372 A1IR6 101 
A1IR6 H381 H381 H 0 0 N N N N N N -12.915 -6.212 -1.421 18.857  -8.863  1.575  H381 A1IR6 102 
A1IR6 H382 H382 H 0 0 N N N N N N -13.873 -4.827 -2.045 18.563  -9.309  -0.123 H382 A1IR6 103 
A1IR6 H391 H391 H 0 0 N N N N N N -12.981 -6.158 -3.785 21.221  -8.752  1.023  H391 A1IR6 104 
A1IR6 H392 H392 H 0 0 N N N N N N -12.324 -4.664 -3.828 20.609  -10.265 0.706  H392 A1IR6 105 
A1IR6 H461 H461 H 0 0 N N N N N N 10.680  0.035  -1.047 -11.882 1.466   0.279  H461 A1IR6 106 
A1IR6 H462 H462 H 0 0 N N N N N N 11.216  0.317  -2.738 -11.469 1.130   -1.419 H462 A1IR6 107 
A1IR6 H501 H501 H 0 0 N N N N N N 8.078   4.571  -3.224 -16.004 -2.147  0.280  H501 A1IR6 108 
A1IR6 H502 H502 H 0 0 N N N N N N 7.139   4.307  -1.715 -15.726 -2.601  -1.418 H502 A1IR6 109 
A1IR6 H521 H521 H 0 0 N N N N N N 8.535   7.767  -2.253 -15.639 -3.868  1.978  H521 A1IR6 110 
A1IR6 H541 H541 H 0 0 N N N N N N 8.197   6.234  1.582  -16.600 -5.071  -2.211 H541 A1IR6 111 
A1IR6 H561 H561 H 0 0 N N N N N N 5.974   8.796  -1.106 -17.098 -5.890  2.148  H561 A1IR6 112 
A1IR6 H571 H571 H 0 0 N N N N N N 6.447   7.462  1.605  -18.974 -6.265  0.626  H571 A1IR6 113 
A1IR6 H572 H572 H 0 0 N N N N N N 8.048   8.274  1.669  -18.592 -6.573  -1.085 H572 A1IR6 114 
A1IR6 H581 H581 H 0 0 N N N N N N 6.287   9.737  1.940  -19.166 -8.581  0.075  H581 A1IR6 115 
A1IR6 H2   H2   H 0 1 N N N N N N -9.598  0.528  5.202  14.419  -1.432  -2.811 H2   A1IR6 116 
A1IR6 H3   H3   H 0 1 N N N N N N -0.195  1.619  0.248  6.062   4.788   2.069  H3   A1IR6 117 
A1IR6 H4   H4   H 0 1 N N N N N N 5.810   -7.050 -0.149 -4.812  4.955   2.075  H4   A1IR6 118 
A1IR6 H5   H5   H 0 1 N N N N N N 9.663   2.932  -4.800 -13.362 -1.005  -2.797 H5   A1IR6 119 
# 
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 
A1IR6 C02  O01 SING N N 1   
A1IR6 O04  C03 SING N N 2   
A1IR6 C05  C03 SING N N 3   
A1IR6 O06  C05 SING N N 4   
A1IR6 C07  C05 SING N N 5   
A1IR6 O08  C07 SING N N 6   
A1IR6 P09  O08 SING N N 7   
A1IR6 C11  O10 SING N N 8   
A1IR6 C12  C11 SING N N 9   
A1IR6 O13  C12 SING N N 10  
A1IR6 C14  C12 SING N N 11  
A1IR6 O15  C14 SING N N 12  
A1IR6 C16  C14 SING N N 13  
A1IR6 O17  C16 SING N N 14  
A1IR6 C18  C16 SING N N 15  
A1IR6 O19  C18 SING N N 16  
A1IR6 P20  O19 SING N N 17  
A1IR6 C22  O21 SING N N 18  
A1IR6 C23  C22 SING N N 19  
A1IR6 O24  C23 SING N N 20  
A1IR6 C25  C23 SING N N 21  
A1IR6 O26  C25 SING N N 22  
A1IR6 C27  C25 SING N N 23  
A1IR6 O28  C27 SING N N 24  
A1IR6 C29  C27 SING N N 25  
A1IR6 O30  C29 SING N N 26  
A1IR6 P31  O30 SING N N 27  
A1IR6 C33  O32 SING N N 28  
A1IR6 C34  C33 SING N N 29  
A1IR6 C35  C34 SING N N 30  
A1IR6 C36  C35 SING N N 31  
A1IR6 C37  C36 SING N N 32  
A1IR6 C38  C37 SING N N 33  
A1IR6 N39  C38 SING N N 34  
A1IR6 O32  P31 SING N N 35  
A1IR6 O40  P31 DOUB N N 36  
A1IR6 O41  P31 SING N N 37  
A1IR6 O21  P20 SING N N 38  
A1IR6 O42  P20 SING N N 39  
A1IR6 O43  P20 DOUB N N 40  
A1IR6 O10  P09 SING N N 41  
A1IR6 O44  P09 DOUB N N 42  
A1IR6 O45  P09 SING N N 43  
A1IR6 C03  C02 SING N N 44  
A1IR6 C46  C02 SING N N 45  
A1IR6 O47  C46 SING N N 46  
A1IR6 P48  O47 SING N N 47  
A1IR6 C50  O49 SING N N 48  
A1IR6 C51  C50 SING N N 49  
A1IR6 O52  C51 SING N N 50  
A1IR6 C53  C51 SING N N 51  
A1IR6 O54  C53 SING N N 52  
A1IR6 C55  C53 SING N N 53  
A1IR6 O56  C55 SING N N 54  
A1IR6 C57  C55 SING N N 55  
A1IR6 O58  C57 SING N N 56  
A1IR6 O49  P48 SING N N 57  
A1IR6 O59  P48 DOUB N N 58  
A1IR6 O60  P48 SING N N 59  
A1IR6 H021 C02 SING N N 60  
A1IR6 H031 C03 SING N N 61  
A1IR6 H051 C05 SING N N 62  
A1IR6 H121 C12 SING N N 63  
A1IR6 H141 C14 SING N N 64  
A1IR6 H161 C16 SING N N 65  
A1IR6 H231 C23 SING N N 66  
A1IR6 H251 C25 SING N N 67  
A1IR6 H271 C27 SING N N 68  
A1IR6 H511 C51 SING N N 69  
A1IR6 H531 C53 SING N N 70  
A1IR6 H551 C55 SING N N 71  
A1IR6 H011 O01 SING N N 72  
A1IR6 H041 O04 SING N N 73  
A1IR6 H061 O06 SING N N 74  
A1IR6 H071 C07 SING N N 75  
A1IR6 H072 C07 SING N N 76  
A1IR6 H111 C11 SING N N 77  
A1IR6 H112 C11 SING N N 78  
A1IR6 H131 O13 SING N N 79  
A1IR6 H151 O15 SING N N 80  
A1IR6 H171 O17 SING N N 81  
A1IR6 H181 C18 SING N N 82  
A1IR6 H182 C18 SING N N 83  
A1IR6 H221 C22 SING N N 84  
A1IR6 H222 C22 SING N N 85  
A1IR6 H241 O24 SING N N 86  
A1IR6 H261 O26 SING N N 87  
A1IR6 H281 O28 SING N N 88  
A1IR6 H291 C29 SING N N 89  
A1IR6 H292 C29 SING N N 90  
A1IR6 H331 C33 SING N N 91  
A1IR6 H332 C33 SING N N 92  
A1IR6 H341 C34 SING N N 93  
A1IR6 H342 C34 SING N N 94  
A1IR6 H351 C35 SING N N 95  
A1IR6 H352 C35 SING N N 96  
A1IR6 H361 C36 SING N N 97  
A1IR6 H362 C36 SING N N 98  
A1IR6 H371 C37 SING N N 99  
A1IR6 H372 C37 SING N N 100 
A1IR6 H381 C38 SING N N 101 
A1IR6 H382 C38 SING N N 102 
A1IR6 H391 N39 SING N N 103 
A1IR6 H392 N39 SING N N 104 
A1IR6 H461 C46 SING N N 105 
A1IR6 H462 C46 SING N N 106 
A1IR6 H501 C50 SING N N 107 
A1IR6 H502 C50 SING N N 108 
A1IR6 H521 O52 SING N N 109 
A1IR6 H541 O54 SING N N 110 
A1IR6 H561 O56 SING N N 111 
A1IR6 H571 C57 SING N N 112 
A1IR6 H572 C57 SING N N 113 
A1IR6 H581 O58 SING N N 114 
A1IR6 O41  H2  SING N N 115 
A1IR6 O42  H3  SING N N 116 
A1IR6 O45  H4  SING N N 117 
A1IR6 O60  H5  SING N N 118 
# 
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 
A1IR6 InChI            InChI                1.06  "InChI=1S/C26H59NO29P4/c27-5-3-1-2-4-6-49-57(41,42)50-9-17(31)24(38)18(32)10-53-59(45,46)54-13-21(35)26(40)22(36)14-56-60(47,48)55-12-20(34)25(39)19(33)11-52-58(43,44)51-8-16(30)23(37)15(29)7-28/h15-26,28-40H,1-14,27H2,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/t15-,16+,17+,18-,19-,20+,21+,22-,23-,24+,25-,26+/m0/s1" 
A1IR6 InChIKey         InChI                1.06  RCKXLZVGBDVNAH-XRRZROOQSA-N                                                                                                                                                                                                                                                                                             
A1IR6 SMILES_CANONICAL CACTVS               3.385 "NCCCCCCO[P](O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO[P](O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO[P](O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO[P](O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO"                                                                                                                                          
A1IR6 SMILES           CACTVS               3.385 "NCCCCCCO[P](O)(=O)OC[CH](O)[CH](O)[CH](O)CO[P](O)(=O)OC[CH](O)[CH](O)[CH](O)CO[P](O)(=O)OC[CH](O)[CH](O)[CH](O)CO[P](O)(=O)OC[CH](O)[CH](O)[CH](O)CO"                                                                                                                                                                  
A1IR6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(CCCOP(=O)(O)OC[C@H]([C@H]([C@H](COP(=O)(O)OC[C@H]([C@H]([C@H](COP(=O)(O)OC[C@H]([C@H]([C@H](COP(=O)(O)OC[C@H]([C@H]([C@H](CO)O)O)O)O)O)O)O)O)O)O)O)O)CCN"                                                                                                                                                            
A1IR6 SMILES           "OpenEye OEToolkits" 2.0.7 "C(CCCOP(=O)(O)OCC(C(C(COP(=O)(O)OCC(C(C(COP(=O)(O)OCC(C(C(COP(=O)(O)OCC(C(C(CO)O)O)O)O)O)O)O)O)O)O)O)O)CCN"                                                                                                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1IR6 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "[(2~{S},3~{S},4~{R})-5-[[(2~{S},3~{R},4~{R})-5-[[(2~{S},3~{R},4~{R})-5-[6-azanylhexoxy(oxidanyl)phosphoryl]oxy-2,3,4-tris(oxidanyl)pentoxy]-oxidanyl-phosphoryl]oxy-2,3,4-tris(oxidanyl)pentoxy]-oxidanyl-phosphoryl]oxy-2,3,4-tris(oxidanyl)pentyl] [(2~{R},3~{S},4~{S})-2,3,4,5-tetrakis(oxidanyl)pentyl] 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 
A1IR6 "Create component" 2024-10-17 PDBE 
A1IR6 "Initial release"  2024-12-18 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IR6 
_pdbx_chem_comp_synonyms.name         "[(2S,3S,4R)-5-[[(2S,3R,4R)-5-[[(2S,3R,4R)-5-[6-azanylhexoxy(oxidanyl)phosphoryl]oxy-2,3,4-tris(oxidanyl)pentoxy]-oxidanyl-phosphoryl]oxy-2,3,4-tris(oxidanyl)pentoxy]-oxidanyl-phosphoryl]oxy-2,3,4-tris(oxidanyl)pentyl] [(2R,3S,4S)-2,3,4,5-tetrakis(oxidanyl)pentyl] hydrogen phosphate" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
