data_A1H09
# 
_chem_comp.id                                    A1H09 
_chem_comp.name                                  "Haemophilus influenzae type b (Hib) DP3 oligosaccharide " 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H59 O34 P3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "[(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxolan-3-yl] [(2~{R},3~{S},4~{S})-5-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-4-[[(2~{R},3~{S},4~{S})-5-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3-oxidanyl-4-[oxidanyl-[(2~{R},3~{S},4~{S})-2,3,4,5-tetrakis(oxidanyl)pentoxy]phosphoryl]oxy-oxolan-2-yl]oxy-2,3,4-tris(oxidanyl)pentoxy]-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]oxy-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-12-21 
_chem_comp.pdbx_modified_date                    2024-05-10 
_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                        1056.690 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H09 
_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        8RDF 
_chem_comp.pdbx_subcomponent_list                "BDR A1H0Z BDR A1H0Z BDR A1H0Z" 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A1H09 C15 C9  C 0 1 N N R N N N -15.557 3.182  -42.306 17.554  3.198  -0.067 C4   BDR   1   
A1H09 O16 O30 O 0 1 N N N N N N -16.783 3.774  -42.800 18.931  3.282  -0.496 O4   BDR   2   
A1H09 C16 C10 C 0 1 N N R N N N -17.305 4.644  -41.794 19.183  2.052  -1.210 C1   BDR   3   
A1H09 O17 O31 O 0 1 N N N N N N -18.226 3.977  -41.016 20.586  1.789  -1.269 O1   BDR   4   
A1H09 C8  C28 C 0 1 N N R N N N -16.094 4.973  -40.917 18.466  0.961  -0.383 C2   BDR   5   
A1H09 O18 O32 O 0 1 N N N N N N -15.203 5.901  -41.499 17.879  -0.016 -1.244 O2   BDR   6   
A1H09 C17 C11 C 0 1 N N S N N N -15.476 3.587  -40.839 17.370  1.733  0.386  C3   BDR   7   
A1H09 O19 O33 O 0 1 N N N N N N -14.129 3.548  -40.364 16.073  1.256  0.023  O3   BDR   8   
A1H09 C18 C12 C 0 1 N N N N N N -15.511 1.696  -42.580 17.298  4.153  1.100  C5   BDR   9   
A1H09 O20 O34 O 0 1 N N N N N N -14.315 1.117  -42.076 17.359  5.503  0.634  O5   BDR   10  
A1H09 O12 O3  O 0 1 N N N N N N -15.832 9.785  -36.304 6.493   -1.168 -0.385 O1   A1H0Z 11  
A1H09 C13 C22 C 0 1 N N N N N N -16.593 9.662  -37.519 7.569   -1.056 0.548  C1   A1H0Z 12  
A1H09 O23 O22 O 0 1 N N N N N N -16.641 9.014  -39.811 9.201   -1.881 -1.032 O2   A1H0Z 13  
A1H09 C33 C24 C 0 1 N N S N N N -15.395 7.597  -38.321 9.997   -0.522 0.801  C3   A1H0Z 14  
A1H09 O33 O23 O 0 1 N N N N N N -16.066 7.187  -37.125 9.665   0.595  1.628  O3   A1H0Z 15  
A1H09 C43 C25 C 0 1 N N R N N N -13.883 7.367  -38.194 11.297  -0.230 0.048  C4   A1H0Z 16  
A1H09 O43 O24 O 0 1 N N N N N N -13.150 8.451  -38.775 11.628  -1.347 -0.780 O4   A1H0Z 17  
A1H09 C53 C26 C 0 1 N N N N N N -13.429 6.050  -38.790 12.424  0.012  1.053  C5   A1H0Z 18  
A1H09 C23 C23 C 0 1 N N S N N N -15.808 9.031  -38.649 8.869   -0.765 -0.204 C2   A1H0Z 19  
A1H09 O53 O25 O 0 1 N N N N N N -14.265 4.956  -38.315 13.610  0.399  0.355  O5   A1H0Z 20  
A1H09 P2  P3  P 0 1 N N N N N N -14.039 3.490  -38.807 14.997  0.734  1.100  P    A1H0Z 21  
A1H09 O8  O2  O 0 1 N N N N N N -14.982 2.499  -38.205 15.556  -0.595 1.817  O2P  A1H0Z 22  
A1H09 O9  O26 O 0 1 N N N N N N -12.569 3.135  -38.464 14.769  1.784  2.118  O1P  A1H0Z 23  
A1H09 C9  C7  C 0 1 N N R N N N -14.466 12.244 -35.767 3.836   -3.120 0.937  C4   BDR   24  
A1H09 O10 O27 O 0 1 N N N N N N -15.889 12.112 -36.003 5.228   -2.756 0.816  O4   BDR   25  
A1H09 C6  C27 C 0 1 N N R N N N -16.284 10.838 -35.495 5.227   -1.441 0.218  C1   BDR   26  
A1H09 C7  C6  C 0 1 N N R N N N -15.514 10.803 -34.175 4.120   -1.499 -0.859 C2   BDR   27  
A1H09 O13 O4  O 0 1 N N N N N N -16.048 11.697 -33.224 3.416   -0.257 -0.920 O2   BDR   28  
A1H09 C10 C29 C 0 1 N N S N N N -14.138 11.280 -34.620 3.184   -2.629 -0.374 C3   BDR   29  
A1H09 O14 O28 O 0 1 N N N N N N -13.390 11.916 -33.583 1.873   -2.119 -0.122 O3   BDR   30  
A1H09 C14 C30 C 0 1 N N N N N N -13.688 11.997 -37.045 3.690   -4.637 1.069  C5   BDR   31  
A1H09 O15 O29 O 0 1 N N N N N N -12.356 11.550 -36.800 4.194   -5.056 2.339  O5   BDR   32  
A1H09 O11 O12 O 0 1 N N N N N N -15.407 4.575  -30.048 -7.741  0.241  -0.034 O1   A1H0Z 33  
A1H09 C11 C8  C 0 1 N N N N N N -15.110 5.898  -30.505 -6.821  -0.644 -0.677 C1   A1H0Z 34  
A1H09 O21 O13 O 0 1 N N N N N N -14.721 6.907  -28.355 -5.034  0.982  -0.649 O2   A1H0Z 35  
A1H09 C31 C15 C 0 1 N N S N N N -13.590 7.943  -30.201 -4.428  -1.352 -0.800 C3   A1H0Z 36  
A1H09 O31 O14 O 0 1 N N N N N N -12.629 8.467  -29.292 -4.793  -2.662 -0.360 O3   A1H0Z 37  
A1H09 C41 C16 C 0 1 N N R N N N -14.604 9.061  -30.460 -3.006  -1.036 -0.333 C4   A1H0Z 38  
A1H09 O41 O15 O 0 1 N N N N N N -15.594 8.650  -31.404 -2.641  0.274  -0.772 O4   A1H0Z 39  
A1H09 C51 C17 C 0 1 N N N N N N -13.935 10.305 -30.998 -2.035  -2.061 -0.923 C5   A1H0Z 40  
A1H09 C21 C13 C 0 1 N N S N N N -14.120 6.627  -29.621 -5.399  -0.327 -0.210 C2   A1H0Z 41  
A1H09 O51 O16 O 0 1 N N N N N N -13.200 9.910  -32.185 -0.727  -1.836 -0.395 O5   A1H0Z 42  
A1H09 P1  P2  P 0 1 N N N N N N -12.336 10.922 -33.006 0.548   -2.733 -0.800 P    A1H0Z 43  
A1H09 O6  O1  O 0 1 N N N N N N -11.427 11.673 -32.005 0.329   -4.242 -0.281 O2P  A1H0Z 44  
A1H09 O7  O17 O 0 1 N N N N N N -11.487 10.307 -34.071 0.702   -2.735 -2.272 O1P  A1H0Z 45  
A1H09 C42 C18 C 0 1 N N R N N N -16.048 2.376  -31.814 -10.727 0.593  -1.928 C4   BDR   46  
A1H09 O42 O18 O 0 1 N N N N N N -14.830 3.160  -31.839 -9.307  0.360  -1.794 O4   BDR   47  
A1H09 C12 C19 C 0 1 N N R N N N -14.550 3.557  -30.501 -9.105  0.028  -0.403 C1   BDR   48  
A1H09 C22 C14 C 0 1 N N R N N N -14.892 2.269  -29.748 -10.029 0.995  0.371  C2   BDR   49  
A1H09 O22 O19 O 0 1 N N N N N N -13.990 1.210  -30.002 -10.607 0.337  1.501  O2   BDR   50  
A1H09 C32 C20 C 0 1 N N S N N N -16.250 1.950  -30.356 -11.120 1.375  -0.655 C3   BDR   51  
A1H09 O32 O20 O 0 1 N N N N N N -16.608 0.570  -30.214 -12.408 0.963  -0.192 O3   BDR   52  
A1H09 C52 C21 C 0 1 N N N N N N -17.188 3.179  -32.396 -11.017 1.428  -3.177 C5   BDR   53  
A1H09 O52 O21 O 0 1 N N N N N N -18.417 2.481  -32.270 -10.756 0.646  -4.344 O5   BDR   54  
A1H09 O1  O5  O 0 1 N N N N N N -11.689 -0.973 -27.758 -22.074 -0.185 1.559  O1   A1H0Z 55  
A1H09 C1  C1  C 0 1 N N N N N N -11.769 -1.365 -26.388 -21.111 0.833  1.279  C1   A1H0Z 56  
A1H09 O2  O6  O 0 1 N N N N N N -12.658 -0.851 -24.206 -19.400 -0.232 2.612  O2   A1H0Z 57  
A1H09 C3  C3  C 0 1 N N S N N N -14.189 -0.687 -26.095 -18.688 1.287  0.872  C3   A1H0Z 58  
A1H09 O3  O7  O 0 1 N N N N N N -14.198 -0.596 -27.524 -18.996 1.745  -0.447 O3   A1H0Z 59  
A1H09 C4  C4  C 0 1 N N R N N N -15.226 0.287  -25.524 -17.284 0.680  0.886  C4   A1H0Z 60  
A1H09 O4  O8  O 0 1 N N N N N N -15.520 -0.013 -24.156 -16.977 0.222  2.205  O4   A1H0Z 61  
A1H09 C5  C5  C 0 1 N N N N N N -16.513 0.253  -26.311 -16.265 1.741  0.465  C5   A1H0Z 62  
A1H09 C2  C2  C 0 1 N N S N N N -12.748 -0.517 -25.597 -19.707 0.226  1.293  C2   A1H0Z 63  
A1H09 O5  O9  O 0 1 N N N N N N -16.156 0.329  -27.721 -14.970 1.145  0.366  O5   A1H0Z 64  
A1H09 P   P1  P 0 1 N N N N N N -17.255 0.231  -28.828 -13.655 1.972  -0.056 P    A1H0Z 65  
A1H09 O2P O10 O 0 1 N N N N N N -18.447 1.093  -28.531 -13.331 3.077  1.069  O2P  A1H0Z 66  
A1H09 O1P O11 O 0 1 N N N N N N -17.596 -1.283 -28.857 -13.889 2.643  -1.355 O1P  A1H0Z 67  
A1H09 H15 H15 H 0 1 N N N N N N -14.707 3.647  -42.828 16.884  3.426  -0.897 H4   BDR   68  
A1H09 H16 H16 H 0 1 N N N N N N -17.716 5.566  -42.231 18.764  2.104  -2.215 H1   BDR   69  
A1H09 H57 H57 H 0 1 N N N N N N -18.565 4.565  -40.352 21.094  2.467  -1.735 HO1  BDR   70  
A1H09 H49 H49 H 0 1 N N N N N N -16.427 5.297  -39.920 19.161  0.491  0.313  H2   BDR   71  
A1H09 H58 H58 H 0 1 N N N N N N -14.478 6.060  -40.906 18.518  -0.489 -1.795 HO2  BDR   72  
A1H09 H17 H17 H 0 1 N N N N N N -16.122 2.929  -40.240 17.523  1.644  1.462  H3   BDR   73  
A1H09 H18 H18 H 0 1 N N N N N N -16.374 1.215  -42.096 16.311  3.958  1.520  H51  BDR   74  
A1H09 H19 H19 H 0 1 N N N N N N -15.560 1.530  -43.666 18.056  4.000  1.868  H52  BDR   75  
A1H09 H59 H59 H 0 1 N N N N N N -14.311 0.185  -42.261 17.206  6.164  1.322  HO5  BDR   76  
A1H09 H42 H42 H 0 1 N N N N N N -17.477 9.040  -37.317 7.363   -0.244 1.245  H12  A1H0Z 77  
A1H09 H41 H41 H 0 1 N N N N N N -16.915 10.666 -37.834 7.670   -1.991 1.099  H11  A1H0Z 78  
A1H09 H50 H50 H 0 1 N N N N N N -16.905 9.901  -40.025 9.332   -2.707 -0.545 HO2  A1H0Z 79  
A1H09 H44 H44 H 0 1 N N N N N N -15.748 6.963  -39.148 10.127  -1.408 1.421  HC3  A1H0Z 80  
A1H09 H51 H51 H 0 1 N N N N N N -15.816 6.296  -36.911 9.534   1.420  1.142  HO3  A1H0Z 81  
A1H09 H45 H45 H 0 1 N N N N N N -13.653 7.334  -37.119 11.166  0.656  -0.573 HC4  A1H0Z 82  
A1H09 H52 H52 H 0 1 N N N N N N -13.442 9.271  -38.395 11.759  -2.172 -0.293 HO4  A1H0Z 83  
A1H09 H46 H46 H 0 1 N N N N N N -12.386 5.861  -38.497 12.133  0.806  1.741  H51  A1H0Z 84  
A1H09 H47 H47 H 0 1 N N N N N N -13.497 6.107  -39.886 12.615  -0.903 1.614  H52  A1H0Z 85  
A1H09 H43 H43 H 0 1 N N N N N N -14.904 9.629  -38.837 8.738   0.122  -0.825 HC2  A1H0Z 86  
A1H09 H10 H10 H 0 1 N N N N N N -14.489 1.842  -37.727 15.728  -1.327 1.209  HOP2 A1H0Z 87  
A1H09 H11 H11 H 0 1 N N N N N N -14.250 13.267 -35.425 3.386   -2.620 1.795  H4   BDR   88  
A1H09 H48 H48 H 0 1 N N N N N N -17.367 10.787 -35.309 4.992   -0.684 0.965  H1   BDR   89  
A1H09 H9  H9  H 0 1 N N N N N N -15.458 9.774  -33.791 4.546   -1.744 -1.832 H2   BDR   90  
A1H09 H14 H14 H 0 1 N N N N N N -15.543 11.645 -32.421 3.970   0.498  -1.161 HO2  BDR   91  
A1H09 H53 H53 H 0 1 N N N N N N -13.577 10.425 -35.025 3.147   -3.435 -1.107 H3   BDR   92  
A1H09 H54 H54 H 0 1 N N N N N N -13.645 12.935 -37.618 2.637   -4.909 0.988  H51  BDR   93  
A1H09 H55 H55 H 0 1 N N N N N N -14.213 11.231 -37.635 4.253   -5.127 0.275  H52  BDR   94  
A1H09 H56 H56 H 0 1 N N N N N N -11.911 11.410 -37.628 4.133   -6.009 2.492  HO5  BDR   95  
A1H09 H13 H13 H 0 1 N N N N N N -16.045 6.476  -30.533 -7.067  -1.674 -0.419 H12  A1H0Z 96  
A1H09 H12 H12 H 0 1 N N N N N N -14.690 5.831  -31.519 -6.886  -0.514 -1.757 H11  A1H0Z 97  
A1H09 H27 H27 H 0 1 N N N N N N -14.098 7.364  -27.802 -5.050  1.094  -1.610 HO2  A1H0Z 98  
A1H09 H28 H28 H 0 1 N N N N N N -13.095 7.712  -31.156 -4.471  -1.309 -1.888 HC3  A1H0Z 99  
A1H09 H29 H29 H 0 1 N N N N N N -11.977 7.803  -29.102 -4.777  -2.774 0.600  HO3  A1H0Z 100 
A1H09 H30 H30 H 0 1 N N N N N N -15.089 9.312  -29.505 -2.963  -1.079 0.756  HC4  A1H0Z 101 
A1H09 H31 H31 H 0 1 N N N N N N -16.029 7.867  -31.087 -2.657  0.385  -1.732 HO4  A1H0Z 102 
A1H09 H32 H32 H 0 1 N N N N N N -13.246 10.719 -30.247 -2.365  -3.066 -0.661 H51  A1H0Z 103 
A1H09 H33 H33 H 0 1 N N N N N N -14.692 11.060 -31.256 -2.012  -1.957 -2.007 H52  A1H0Z 104 
A1H09 H20 H20 H 0 1 N N N N N N -13.257 5.963  -29.465 -5.356  -0.371 0.879  HC2  A1H0Z 105 
A1H09 H8  H8  H 0 1 N N N N N N -10.520 11.588 -32.274 0.220   -4.316 0.677  HOP2 A1H0Z 106 
A1H09 H34 H34 H 0 1 N N N N N N -15.912 1.470  -32.423 -11.264 -0.355 -1.972 H4   BDR   107 
A1H09 H35 H35 H 0 1 N N N N N N -13.489 3.812  -30.361 -9.392  -1.006 -0.215 H1   BDR   108 
A1H09 H21 H21 H 0 1 N N N N N N -14.994 2.474  -28.672 -9.476  1.880  0.687  H2   BDR   109 
A1H09 H36 H36 H 0 1 N N N N N N -14.255 0.443  -29.508 -9.960  0.025  2.148  HO2  BDR   110 
A1H09 H37 H37 H 0 1 N N N N N N -17.013 2.595  -29.896 -11.109 2.447  -0.847 H3   BDR   111 
A1H09 H38 H38 H 0 1 N N N N N N -16.989 3.367  -33.461 -12.062 1.737  -3.172 H51  BDR   112 
A1H09 H39 H39 H 0 1 N N N N N N -17.262 4.138  -31.862 -10.377 2.310  -3.180 H52  BDR   113 
A1H09 H40 H40 H 0 1 N N N N N N -19.118 3.003  -32.642 -10.919 1.113  -5.175 HO5  BDR   114 
A1H09 H22 H22 H 0 1 N N N N N N -11.067 -1.530 -28.211 -22.988 0.129  1.566  HO1  A1H0Z 115 
A1H09 H2  H2  H 0 1 N N N N N N -10.772 -1.268 -25.934 -21.312 1.262  0.297  H12  A1H0Z 116 
A1H09 H1  H1  H 0 1 N N N N N N -12.093 -2.415 -26.340 -21.178 1.614  2.036  H11  A1H0Z 117 
A1H09 H23 H23 H 0 1 N N N N N N -13.271 -0.320 -23.712 -19.417 0.463  3.283  HO2  A1H0Z 118 
A1H09 H4  H4  H 0 1 N N N N N N -14.510 -1.701 -25.812 -18.729 2.126  1.566  HC3  A1H0Z 119 
A1H09 H24 H24 H 0 1 N N N N N N -15.087 -0.700 -27.843 -18.978 1.050  -1.118 HO3  A1H0Z 120 
A1H09 H5  H5  H 0 1 N N N N N N -14.809 1.303  -25.591 -17.244 -0.159 0.192  HC4  A1H0Z 121 
A1H09 H25 H25 H 0 1 N N N N N N -14.718 0.005  -23.648 -16.994 0.917  2.877  HO4  A1H0Z 122 
A1H09 H6  H6  H 0 1 N N N N N N -17.146 1.109  -26.036 -16.550 2.154  -0.503 H51  A1H0Z 123 
A1H09 H7  H7  H 0 1 N N N N N N -17.054 -0.683 -26.109 -16.243 2.538  1.208  H52  A1H0Z 124 
A1H09 H3  H3  H 0 1 N N N N N N -12.469 0.538  -25.732 -19.667 -0.613 0.599  HC2  A1H0Z 125 
A1H09 H26 H26 H 0 1 N N N N N N -19.213 0.544  -28.411 -13.166 2.708  1.947  HOP2 A1H0Z 126 
# 
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 
A1H09 O16 C15 SING N N 1   
A1H09 O16 C16 SING N N 2   
A1H09 C18 C15 SING N N 3   
A1H09 C18 O20 SING N N 4   
A1H09 C15 C17 SING N N 5   
A1H09 C16 O17 SING N N 6   
A1H09 C16 C8  SING N N 7   
A1H09 O18 C8  SING N N 8   
A1H09 C8  C17 SING N N 9   
A1H09 C17 O19 SING N N 10  
A1H09 O19 P2  SING N N 11  
A1H09 O23 C23 SING N N 12  
A1H09 P2  O9  DOUB N N 13  
A1H09 P2  O53 SING N N 14  
A1H09 P2  O8  SING N N 15  
A1H09 C53 O53 SING N N 16  
A1H09 C53 C43 SING N N 17  
A1H09 O43 C43 SING N N 18  
A1H09 C23 C33 SING N N 19  
A1H09 C23 C13 SING N N 20  
A1H09 C33 C43 SING N N 21  
A1H09 C33 O33 SING N N 22  
A1H09 C13 O12 SING N N 23  
A1H09 C14 O15 SING N N 24  
A1H09 C14 C9  SING N N 25  
A1H09 O12 C6  SING N N 26  
A1H09 O10 C9  SING N N 27  
A1H09 O10 C6  SING N N 28  
A1H09 C9  C10 SING N N 29  
A1H09 C6  C7  SING N N 30  
A1H09 C10 C7  SING N N 31  
A1H09 C10 O14 SING N N 32  
A1H09 C7  O13 SING N N 33  
A1H09 O7  P1  DOUB N N 34  
A1H09 O14 P1  SING N N 35  
A1H09 P1  O51 SING N N 36  
A1H09 P1  O6  SING N N 37  
A1H09 C52 O52 SING N N 38  
A1H09 C52 C42 SING N N 39  
A1H09 O51 C51 SING N N 40  
A1H09 O42 C42 SING N N 41  
A1H09 O42 C12 SING N N 42  
A1H09 C42 C32 SING N N 43  
A1H09 O41 C41 SING N N 44  
A1H09 C51 C41 SING N N 45  
A1H09 C11 O11 SING N N 46  
A1H09 C11 C21 SING N N 47  
A1H09 C12 O11 SING N N 48  
A1H09 C12 C22 SING N N 49  
A1H09 C41 C31 SING N N 50  
A1H09 C32 O32 SING N N 51  
A1H09 C32 C22 SING N N 52  
A1H09 O32 P   SING N N 53  
A1H09 C31 C21 SING N N 54  
A1H09 C31 O31 SING N N 55  
A1H09 O22 C22 SING N N 56  
A1H09 C21 O21 SING N N 57  
A1H09 O1P P   DOUB N N 58  
A1H09 P   O2P SING N N 59  
A1H09 P   O5  SING N N 60  
A1H09 O1  C1  SING N N 61  
A1H09 O5  C5  SING N N 62  
A1H09 O3  C3  SING N N 63  
A1H09 C1  C2  SING N N 64  
A1H09 C5  C4  SING N N 65  
A1H09 C3  C2  SING N N 66  
A1H09 C3  C4  SING N N 67  
A1H09 C2  O2  SING N N 68  
A1H09 C4  O4  SING N N 69  
A1H09 C1  H1  SING N N 70  
A1H09 C1  H2  SING N N 71  
A1H09 C2  H3  SING N N 72  
A1H09 C3  H4  SING N N 73  
A1H09 C4  H5  SING N N 74  
A1H09 C5  H6  SING N N 75  
A1H09 C5  H7  SING N N 76  
A1H09 O6  H8  SING N N 77  
A1H09 C7  H9  SING N N 78  
A1H09 O8  H10 SING N N 79  
A1H09 C9  H11 SING N N 80  
A1H09 C11 H12 SING N N 81  
A1H09 C11 H13 SING N N 82  
A1H09 O13 H14 SING N N 83  
A1H09 C15 H15 SING N N 84  
A1H09 C16 H16 SING N N 85  
A1H09 C17 H17 SING N N 86  
A1H09 C18 H18 SING N N 87  
A1H09 C18 H19 SING N N 88  
A1H09 C21 H20 SING N N 89  
A1H09 C22 H21 SING N N 90  
A1H09 O1  H22 SING N N 91  
A1H09 O2  H23 SING N N 92  
A1H09 O3  H24 SING N N 93  
A1H09 O4  H25 SING N N 94  
A1H09 O2P H26 SING N N 95  
A1H09 O21 H27 SING N N 96  
A1H09 C31 H28 SING N N 97  
A1H09 O31 H29 SING N N 98  
A1H09 C41 H30 SING N N 99  
A1H09 O41 H31 SING N N 100 
A1H09 C51 H32 SING N N 101 
A1H09 C51 H33 SING N N 102 
A1H09 C42 H34 SING N N 103 
A1H09 C12 H35 SING N N 104 
A1H09 O22 H36 SING N N 105 
A1H09 C32 H37 SING N N 106 
A1H09 C52 H38 SING N N 107 
A1H09 C52 H39 SING N N 108 
A1H09 O52 H40 SING N N 109 
A1H09 C13 H41 SING N N 110 
A1H09 C13 H42 SING N N 111 
A1H09 C23 H43 SING N N 112 
A1H09 C33 H44 SING N N 113 
A1H09 C43 H45 SING N N 114 
A1H09 C53 H46 SING N N 115 
A1H09 C53 H47 SING N N 116 
A1H09 C6  H48 SING N N 117 
A1H09 C8  H49 SING N N 118 
A1H09 O23 H50 SING N N 119 
A1H09 O33 H51 SING N N 120 
A1H09 O43 H52 SING N N 121 
A1H09 C10 H53 SING N N 122 
A1H09 C14 H54 SING N N 123 
A1H09 C14 H55 SING N N 124 
A1H09 O15 H56 SING N N 125 
A1H09 O17 H57 SING N N 126 
A1H09 O18 H58 SING N N 127 
A1H09 O20 H59 SING N N 128 
# 
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 
A1H09 InChI            InChI                1.06  "InChI=1S/C30H59O34P3/c31-1-10(35)19(41)13(38)7-56-66(50,51)63-26-17(3-33)60-29(23(26)45)55-6-12(37)21(43)15(40)9-58-67(52,53)64-27-18(4-34)61-30(24(27)46)54-5-11(36)20(42)14(39)8-57-65(48,49)62-25-16(2-32)59-28(47)22(25)44/h10-47H,1-9H2,(H,48,49)(H,50,51)(H,52,53)/t10-,11-,12-,13+,14+,15+,16+,17+,18+,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30+/m0/s1" 
A1H09 InChIKey         InChI                1.06  MUJPLVAWHMKDRT-KFDLCVIWSA-N                                                                                                                                                                                                                                                                                                                                           
A1H09 SMILES_CANONICAL CACTVS               3.385 "OC[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[C@H]1[C@@H](O)[C@H](OC[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[C@H]2[C@@H](O)[C@H](OC[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[C@H]3[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]2CO)O[C@@H]1CO"                                                                                                                                              
A1H09 SMILES           CACTVS               3.385 "OC[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[CH]1[CH](O)[CH](OC[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[CH]2[CH](O)[CH](OC[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[CH]3[CH](O)[CH](O)O[CH]3CO)O[CH]2CO)O[CH]1CO"                                                                                                                                                                         
A1H09 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C([C@@H]1[C@H]([C@H]([C@@H](O1)O)O)OP(=O)(O)OC[C@H]([C@H]([C@H](CO[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)OC[C@H]([C@H]([C@H](CO[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)OC[C@H]([C@H]([C@H](CO)O)O)O)O)O)O)O)O)O)O)O)O"                                                                                                                                            
A1H09 SMILES           "OpenEye OEToolkits" 2.0.7 "C(C1C(C(C(O1)O)O)OP(=O)(O)OCC(C(C(COC2C(C(C(O2)CO)OP(=O)(O)OCC(C(C(COC3C(C(C(O3)CO)OP(=O)(O)OCC(C(C(CO)O)O)O)O)O)O)O)O)O)O)O)O"                                                                                                                                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1H09 
_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~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxolan-3-yl] [(2~{R},3~{S},4~{S})-5-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-4-[[(2~{R},3~{S},4~{S})-5-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3-oxidanyl-4-[oxidanyl-[(2~{R},3~{S},4~{S})-2,3,4,5-tetrakis(oxidanyl)pentoxy]phosphoryl]oxy-oxolan-2-yl]oxy-2,3,4-tris(oxidanyl)pentoxy]-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]oxy-2,3,4-tris(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 
A1H09 "Create component" 2023-12-21 PDBE 
A1H09 "Initial release"  2024-05-15 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1H09 
_pdbx_chem_comp_synonyms.name         "[(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxolan-3-yl] [(2~{R},3~{S},4~{S})-5-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-4-[[(2~{R},3~{S},4~{S})-5-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3-oxidanyl-4-[oxidanyl-[(2~{R},3~{S},4~{S})-2,3,4,5-tetrakis(oxidanyl)pentoxy]phosphoryl]oxy-oxolan-2-yl]oxy-2,3,4-tris(oxidanyl)pentoxy]-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]oxy-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
