data_A1B94
# 
_chem_comp.id                                    A1B94 
_chem_comp.name                                  "undecaprenyl phosphate-glucose" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C61 H101 O9 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-16 
_chem_comp.pdbx_modified_date                    2025-12-16 
_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                        1009.423 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B94 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9NYD 
_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 
A1B94 C01  C1   C 0 1 N N N N N N 102.537 131.059 84.509 9.032   3.307  -1.278 C01  A1B94 1   
A1B94 C02  C2   C 0 1 N N N N N N 103.156 132.135 85.440 10.516  3.570  -1.264 C02  A1B94 2   
A1B94 C03  C3   C 0 1 N N N N N N 104.616 131.973 84.938 11.097  4.651  -2.139 C03  A1B94 3   
A1B94 C04  C4   C 0 1 N N N N N N 102.617 132.942 86.362 11.300  2.860  -0.491 C04  A1B94 4   
A1B94 C05  C5   C 0 1 N N N N N N 103.705 133.840 87.012 12.795  3.037  -0.569 C05  A1B94 5   
A1B94 C06  C6   C 0 1 N N N N N N 103.217 134.500 88.333 13.326  3.487  0.793  C06  A1B94 6   
A1B94 C07  C7   C 0 1 N N N N N N 103.844 133.836 89.599 14.821  3.663  0.716  C07  A1B94 7   
A1B94 C08  C8   C 0 1 N N N N N N 104.528 132.454 89.492 15.402  4.966  0.230  C08  A1B94 8   
A1B94 C09  C9   C 0 1 N N N N N N 103.785 134.463 90.792 15.615  2.684  1.071  C09  A1B94 9   
A1B94 C10  C10  C 0 1 N N N N N N 103.095 135.854 90.909 15.040  1.335  1.417  C10  A1B94 10  
A1B94 C16  C11  C 0 1 N N S N N N 106.423 135.731 94.329 16.317  -3.517 -0.223 C16  A1B94 11  
A1B94 C18  C12  C 0 1 N N S N N N 108.185 134.620 93.027 18.514  -3.848 0.682  C18  A1B94 12  
A1B94 C19  C13  C 0 1 N N N N N N 109.481 134.907 92.211 19.273  -4.599 1.778  C19  A1B94 13  
A1B94 C21  C14  C 0 1 N N S N N N 108.526 133.740 94.238 19.071  -4.243 -0.688 C21  A1B94 14  
A1B94 C23  C15  C 0 1 N N R N N N 107.348 133.521 95.099 18.267  -3.534 -1.781 C23  A1B94 15  
A1B94 C25  C16  C 0 1 N N S N N N 106.692 134.775 95.507 16.787  -3.899 -1.629 C25  A1B94 16  
A1B94 O11  O1   O 0 1 N N N N N N 103.903 136.669 91.746 15.799  0.313  0.768  O11  A1B94 17  
A1B94 O13  O2   O 0 1 N N N N N N 104.193 137.518 94.184 15.693  -1.711 2.443  O13  A1B94 18  
A1B94 O14  O3   O 0 1 N N N N N N 102.741 135.564 93.789 14.056  -1.497 0.534  O14  A1B94 19  
A1B94 O15  O4   O 0 1 N N N N N N 105.320 135.246 93.580 16.436  -2.104 -0.048 O15  A1B94 20  
A1B94 O17  O5   O 0 1 N N N N N N 107.587 135.900 93.441 17.127  -4.187 0.746  O17  A1B94 21  
A1B94 O20  O6   O 0 1 N N N N N N 110.596 134.445 92.935 18.832  -4.145 3.059  O20  A1B94 22  
A1B94 O22  O7   O 0 1 N N N N N N 109.533 134.376 94.997 18.964  -5.658 -0.857 O22  A1B94 23  
A1B94 O24  O8   O 0 1 N N N N N N 107.755 132.833 96.259 18.733  -3.954 -3.066 O24  A1B94 24  
A1B94 O26  O9   O 0 1 N N N N N N 105.462 134.455 96.119 16.017  -3.187 -2.599 O26  A1B94 25  
A1B94 P12  P1   P 0 1 N N N N N N 104.014 136.264 93.360 15.465  -1.255 0.916  P12  A1B94 26  
A1B94 H1   H1   H 0 1 N N N N N N 102.530 131.724 83.633 8.644   3.463  -2.285 H1   A1B94 27  
A1B94 H2   H2   H 0 1 N N N N N N 103.451 130.447 84.498 8.843   2.278  -0.972 H2   A1B94 28  
A1B94 H5   H5   H 0 1 N N N N N N 105.271 132.670 85.482 10.291  5.183  -2.644 H5   A1B94 29  
A1B94 H6   H6   H 0 1 N N N N N N 104.952 130.941 85.115 11.665  5.350  -1.525 H6   A1B94 30  
A1B94 H7   H7   H 0 1 N N N N N N 104.660 132.193 83.861 11.757  4.201  -2.881 H7   A1B94 31  
A1B94 H8   H8   H 0 1 N N N N N N 101.568 132.966 86.619 10.875  2.149  0.201  H8   A1B94 32  
A1B94 H10  H10  H 0 1 N N N N N N 104.588 133.222 87.231 13.258  2.090  -0.845 H10  A1B94 33  
A1B94 H11  H11  H 0 1 N N N N N N 103.979 134.633 86.301 13.033  3.790  -1.319 H11  A1B94 34  
A1B94 H12  H12  H 0 1 N N N N N N 103.494 135.564 88.319 12.862  4.434  1.069  H12  A1B94 35  
A1B94 H13  H13  H 0 1 N N N N N N 102.123 134.407 88.391 13.088  2.733  1.544  H13  A1B94 36  
A1B94 H14  H14  H 0 1 N N N N N N 104.906 132.154 90.481 15.550  5.636  1.077  H14  A1B94 37  
A1B94 H15  H15  H 0 1 N N N N N N 103.799 131.711 89.137 16.359  4.778  -0.256 H15  A1B94 38  
A1B94 H16  H16  H 0 1 N N N N N N 105.366 132.514 88.782 14.717  5.426  -0.482 H16  A1B94 39  
A1B94 H17  H17  H 0 1 N N N N N N 104.217 134.000 91.667 16.682  2.844  1.116  H17  A1B94 40  
A1B94 H18  H18  H 0 1 N N N N N N 103.006 136.313 89.913 15.080  1.188  2.496  H18  A1B94 41  
A1B94 H19  H19  H 0 1 N N N N N N 102.094 135.740 91.351 14.004  1.285  1.082  H19  A1B94 42  
A1B94 H20  H20  H 0 1 N N N N N N 106.166 136.713 94.752 15.276  -3.814 -0.094 H20  A1B94 43  
A1B94 H21  H21  H 0 1 N N N N N N 107.480 134.075 92.381 18.633  -2.774 0.827  H21  A1B94 44  
A1B94 H22  H22  H 0 1 N N N N N N 109.576 135.990 92.040 19.082  -5.668 1.686  H22  A1B94 45  
A1B94 H23  H23  H 0 1 N N N N N N 109.429 134.386 91.243 20.341  -4.410 1.674  H23  A1B94 46  
A1B94 H24  H24  H 0 1 N N N N N N 108.889 132.769 93.870 20.118  -3.947 -0.754 H24  A1B94 47  
A1B94 H25  H25  H 0 1 N N N N N N 106.620 132.909 94.547 18.388  -2.456 -1.683 H25  A1B94 48  
A1B94 H26  H26  H 0 1 N N N N N N 107.340 135.297 96.227 16.659  -4.971 -1.777 H26  A1B94 49  
A1B94 H27  H27  H 0 1 N N N N N N 103.471 137.602 94.795 16.596  -1.581 2.762  H27  A1B94 50  
A1B94 H28  H28  H 0 1 N N N N N N 111.389 134.618 92.441 19.272  -4.579 3.803  H28  A1B94 51  
A1B94 H29  H29  H 0 1 N N N N N N 109.751 133.838 95.749 19.299  -5.979 -1.705 H29  A1B94 52  
A1B94 H30  H30  H 0 1 N N N N N N 107.003 132.687 96.821 18.266  -3.544 -3.807 H30  A1B94 53  
A1B94 H31  H31  H 0 1 N N N N N N 105.614 133.865 96.848 15.068  -3.366 -2.557 H31  A1B94 54  
A1B94 C1   C17  C 0 1 N N N N N N ?       ?       ?      8.335   4.263  -0.308 C1   A1B94 55  
A1B94 C2   C18  C 0 1 N N N N N N ?       ?       ?      6.851   4.000  -0.322 C2   A1B94 56  
A1B94 C3   C19  C 0 1 N N N N N N ?       ?       ?      6.247   3.600  0.769  C3   A1B94 57  
A1B94 C4   C20  C 0 1 N N N N N N ?       ?       ?      4.752   3.405  0.774  C4   A1B94 58  
A1B94 C5   C21  C 0 1 N N N N N N ?       ?       ?      4.429   1.936  0.495  C5   A1B94 59  
A1B94 C6   C22  C 0 1 N N N N N N ?       ?       ?      2.934   1.741  0.500  C6   A1B94 60  
A1B94 C7   C23  C 0 1 N N N N N N ?       ?       ?      2.323   1.338  -0.586 C7   A1B94 61  
A1B94 C8   C24  C 0 1 N N N N N N ?       ?       ?      0.842   1.060  -0.558 C8   A1B94 62  
A1B94 C9   C25  C 0 1 N N N N N N ?       ?       ?      0.081   2.301  -1.028 C9   A1B94 63  
A1B94 C11  C26  C 0 1 N N N N N N ?       ?       ?      -1.400  2.023  -1.000 C11  A1B94 64  
A1B94 C12  C27  C 0 1 N N N N N N ?       ?       ?      -2.185  2.732  -0.227 C12  A1B94 65  
A1B94 C13  C28  C 0 1 N N N N N N ?       ?       ?      -3.680  2.554  -0.304 C13  A1B94 66  
A1B94 C14  C29  C 0 1 N N N N N N ?       ?       ?      -4.130  1.559  0.767  C14  A1B94 67  
A1B94 C15  C30  C 0 1 N N N N N N ?       ?       ?      -5.625  1.381  0.690  C15  A1B94 68  
A1B94 C17  C31  C 0 1 N N N N N N ?       ?       ?      -6.132  0.198  0.447  C17  A1B94 69  
A1B94 C20  C32  C 0 1 N N N N N N ?       ?       ?      -7.622  -0.014 0.525  C20  A1B94 70  
A1B94 C22  C33  C 0 1 N N N N N N ?       ?       ?      -8.231  0.131  -0.871 C22  A1B94 71  
A1B94 C24  C34  C 0 1 N N N N N N ?       ?       ?      -9.721  -0.081 -0.793 C24  A1B94 72  
A1B94 C26  C35  C 0 1 N N N N N N ?       ?       ?      -10.539 0.876  -1.155 C26  A1B94 73  
A1B94 C27  C36  C 0 1 N N N N N N ?       ?       ?      -12.025 0.628  -1.179 C27  A1B94 74  
A1B94 C28  C37  C 0 1 N N N N N N ?       ?       ?      -12.641 1.099  0.140  C28  A1B94 75  
A1B94 C29  C38  C 0 1 N N N N N N ?       ?       ?      -14.128 0.852  0.117  C29  A1B94 76  
A1B94 C30  C39  C 0 1 N N N N N N ?       ?       ?      -14.675 0.064  1.010  C30  A1B94 77  
A1B94 C31  C53  C 0 1 N N N N N N ?       ?       ?      -16.172 -0.100 1.053  C31  A1B94 78  
A1B94 C32  C54  C 0 1 N N N N N N ?       ?       ?      -16.573 -1.338 0.249  C32  A1B94 79  
A1B94 C33  C55  C 0 1 N N N N N N ?       ?       ?      -18.070 -1.502 0.292  C33  A1B94 80  
A1B94 C34  C56  C 0 1 N N N N N N ?       ?       ?      -18.764 -1.480 -0.819 C34  A1B94 81  
A1B94 C35  C57  C 0 1 N N N N N N ?       ?       ?      -20.247 -1.749 -0.787 C35  A1B94 82  
A1B94 C36  C58  C 0 1 N N N N N N ?       ?       ?      -21.005 -0.422 -0.715 C36  A1B94 83  
A1B94 C37  C59  C 0 1 N N N N N N ?       ?       ?      -22.487 -0.692 -0.683 C37  A1B94 84  
A1B94 C38  C60  C 0 1 N N N N N N ?       ?       ?      -23.203 -0.294 0.339  C38  A1B94 85  
A1B94 C39  C39  C 0 1 N N N N N N ?       ?       ?      -24.705 -0.422 0.303  C39  A1B94 86  
A1B94 C40  C40  C 0 1 N N N N N N ?       ?       ?      -25.122 -1.727 0.984  C40  A1B94 87  
A1B94 C41  C41  C 0 1 N N N N N N ?       ?       ?      -26.623 -1.855 0.947  C41  A1B94 88  
A1B94 C42  C42  C 0 1 N N N N N N ?       ?       ?      -27.180 -2.851 0.304  C42  A1B94 89  
A1B94 C43  C43  C 0 1 N N N N N N ?       ?       ?      -26.331 -3.789 -0.513 C43  A1B94 90  
A1B94 C44  C44  C 0 1 N N N N N N ?       ?       ?      7.045   3.336  2.019  C44  A1B94 91  
A1B94 C45  C45  C 0 1 N N N N N N ?       ?       ?      3.100   1.153  -1.864 C45  A1B94 92  
A1B94 C46  C46  C 0 1 N N N N N N ?       ?       ?      -1.594  3.726  0.738  C46  A1B94 93  
A1B94 C47  C47  C 0 1 N N N N N N ?       ?       ?      -5.225  -0.951 0.089  C47  A1B94 94  
A1B94 C48  C48  C 0 1 N N N N N N ?       ?       ?      -9.993  2.224  -1.549 C48  A1B94 95  
A1B94 C49  C49  C 0 1 N N N N N N ?       ?       ?      -13.806 -0.678 1.993  C49  A1B94 96  
A1B94 C50  C50  C 0 1 N N N N N N ?       ?       ?      -18.080 -1.183 -2.128 C50  A1B94 97  
A1B94 C51  C51  C 0 1 N N N N N N ?       ?       ?      -22.526 0.290  1.552  C51  A1B94 98  
A1B94 C52  C52  C 0 1 N N N N N N ?       ?       ?      -28.671 -3.059 0.382  C52  A1B94 99  
A1B94 H3   H3   H 0 1 N N N N N N ?       ?       ?      8.722   4.106  0.698  H3   A1B94 100 
A1B94 H4   H4   H 0 1 N N N N N N ?       ?       ?      8.524   5.292  -0.614 H4   A1B94 101 
A1B94 H9   H9   H 0 1 N N N N N N ?       ?       ?      6.286   4.140  -1.232 H9   A1B94 102 
A1B94 H32  H32  H 0 1 N N N N N N ?       ?       ?      4.352   3.686  1.748  H32  A1B94 103 
A1B94 H33  H33  H 0 1 N N N N N N ?       ?       ?      4.301   4.030  0.003  H33  A1B94 104 
A1B94 H34  H34  H 0 1 N N N N N N ?       ?       ?      4.828   1.655  -0.480 H34  A1B94 105 
A1B94 H35  H35  H 0 1 N N N N N N ?       ?       ?      4.879   1.312  1.266  H35  A1B94 106 
A1B94 H36  H36  H 0 1 N N N N N N ?       ?       ?      2.368   1.933  1.399  H36  A1B94 107 
A1B94 H37  H37  H 0 1 N N N N N N ?       ?       ?      0.617   0.223  -1.219 H37  A1B94 108 
A1B94 H38  H38  H 0 1 N N N N N N ?       ?       ?      0.538   0.811  0.459  H38  A1B94 109 
A1B94 H39  H39  H 0 1 N N N N N N ?       ?       ?      0.306   3.138  -0.367 H39  A1B94 110 
A1B94 H40  H40  H 0 1 N N N N N N ?       ?       ?      0.384   2.550  -2.045 H40  A1B94 111 
A1B94 H41  H41  H 0 1 N N N N N N ?       ?       ?      -1.814  1.239  -1.616 H41  A1B94 112 
A1B94 H42  H42  H 0 1 N N N N N N ?       ?       ?      -4.169  3.513  -0.139 H42  A1B94 113 
A1B94 H43  H43  H 0 1 N N N N N N ?       ?       ?      -3.950  2.173  -1.289 H43  A1B94 114 
A1B94 H44  H44  H 0 1 N N N N N N ?       ?       ?      -3.641  0.600  0.602  H44  A1B94 115 
A1B94 H45  H45  H 0 1 N N N N N N ?       ?       ?      -3.860  1.940  1.753  H45  A1B94 116 
A1B94 H46  H46  H 0 1 N N N N N N ?       ?       ?      -6.278  2.229  0.836  H46  A1B94 117 
A1B94 H47  H47  H 0 1 N N N N N N ?       ?       ?      -7.827  -1.014 0.909  H47  A1B94 118 
A1B94 H48  H48  H 0 1 N N N N N N ?       ?       ?      -8.060  0.728  1.192  H48  A1B94 119 
A1B94 H49  H49  H 0 1 N N N N N N ?       ?       ?      -8.026  1.130  -1.255 H49  A1B94 120 
A1B94 H50  H50  H 0 1 N N N N N N ?       ?       ?      -7.793  -0.611 -1.538 H50  A1B94 121 
A1B94 H51  H51  H 0 1 N N N N N N ?       ?       ?      -10.115 -1.022 -0.438 H51  A1B94 122 
A1B94 H52  H52  H 0 1 N N N N N N ?       ?       ?      -12.472 1.180  -2.006 H52  A1B94 123 
A1B94 H53  H53  H 0 1 N N N N N N ?       ?       ?      -12.214 -0.437 -1.308 H53  A1B94 124 
A1B94 H54  H54  H 0 1 N N N N N N ?       ?       ?      -12.194 0.548  0.968  H54  A1B94 125 
A1B94 H55  H55  H 0 1 N N N N N N ?       ?       ?      -12.452 2.165  0.270  H55  A1B94 126 
A1B94 H56  H56  H 0 1 N N N N N N ?       ?       ?      -14.742 1.324  -0.635 H56  A1B94 127 
A1B94 H57  H57  H 0 1 N N N N N N ?       ?       ?      -16.495 -0.218 2.087  H57  A1B94 128 
A1B94 H58  H58  H 0 1 N N N N N N ?       ?       ?      -16.647 0.782  0.623  H58  A1B94 129 
A1B94 H59  H59  H 0 1 N N N N N N ?       ?       ?      -16.250 -1.220 -0.786 H59  A1B94 130 
A1B94 H60  H60  H 0 1 N N N N N N ?       ?       ?      -16.098 -2.220 0.679  H60  A1B94 131 
A1B94 H61  H61  H 0 1 N N N N N N ?       ?       ?      -18.571 -1.639 1.239  H61  A1B94 132 
A1B94 H62  H62  H 0 1 N N N N N N ?       ?       ?      -20.538 -2.286 -1.690 H62  A1B94 133 
A1B94 H63  H63  H 0 1 N N N N N N ?       ?       ?      -20.487 -2.353 0.088  H63  A1B94 134 
A1B94 H64  H64  H 0 1 N N N N N N ?       ?       ?      -20.714 0.114  0.188  H64  A1B94 135 
A1B94 H65  H65  H 0 1 N N N N N N ?       ?       ?      -20.764 0.182  -1.590 H65  A1B94 136 
A1B94 H66  H66  H 0 1 N N N N N N ?       ?       ?      -22.959 -1.213 -1.503 H66  A1B94 137 
A1B94 H67  H67  H 0 1 N N N N N N ?       ?       ?      -25.154 0.421  0.827  H67  A1B94 138 
A1B94 H68  H68  H 0 1 N N N N N N ?       ?       ?      -25.044 -0.428 -0.733 H68  A1B94 139 
A1B94 H69  H69  H 0 1 N N N N N N ?       ?       ?      -24.673 -2.571 0.459  H69  A1B94 140 
A1B94 H70  H70  H 0 1 N N N N N N ?       ?       ?      -24.783 -1.721 2.020  H70  A1B94 141 
A1B94 H71  H71  H 0 1 N N N N N N ?       ?       ?      -27.240 -1.125 1.451  H71  A1B94 142 
A1B94 H72  H72  H 0 1 N N N N N N ?       ?       ?      -25.912 -4.559 0.135  H72  A1B94 143 
A1B94 H73  H73  H 0 1 N N N N N N ?       ?       ?      -26.944 -4.257 -1.283 H73  A1B94 144 
A1B94 H74  H74  H 0 1 N N N N N N ?       ?       ?      -25.521 -3.231 -0.983 H74  A1B94 145 
A1B94 H75  H75  H 0 1 N N N N N N ?       ?       ?      7.202   4.273  2.555  H75  A1B94 146 
A1B94 H76  H76  H 0 1 N N N N N N ?       ?       ?      6.502   2.640  2.658  H76  A1B94 147 
A1B94 H77  H77  H 0 1 N N N N N N ?       ?       ?      8.010   2.906  1.750  H77  A1B94 148 
A1B94 H78  H78  H 0 1 N N N N N N ?       ?       ?      3.487   0.135  -1.909 H78  A1B94 149 
A1B94 H79  H79  H 0 1 N N N N N N ?       ?       ?      2.444   1.330  -2.717 H79  A1B94 150 
A1B94 H80  H80  H 0 1 N N N N N N ?       ?       ?      3.930   1.859  -1.890 H80  A1B94 151 
A1B94 H81  H81  H 0 1 N N N N N N ?       ?       ?      -1.428  4.675  0.228  H81  A1B94 152 
A1B94 H82  H82  H 0 1 N N N N N N ?       ?       ?      -2.281  3.877  1.571  H82  A1B94 153 
A1B94 H83  H83  H 0 1 N N N N N N ?       ?       ?      -0.644  3.346  1.115  H83  A1B94 154 
A1B94 H84  H84  H 0 1 N N N N N N ?       ?       ?      -4.841  -1.409 1.001  H84  A1B94 155 
A1B94 H85  H85  H 0 1 N N N N N N ?       ?       ?      -5.785  -1.692 -0.482 H85  A1B94 156 
A1B94 H86  H86  H 0 1 N N N N N N ?       ?       ?      -4.392  -0.584 -0.511 H86  A1B94 157 
A1B94 H87  H87  H 0 1 N N N N N N ?       ?       ?      -9.775  2.230  -2.617 H87  A1B94 158 
A1B94 H88  H88  H 0 1 N N N N N N ?       ?       ?      -10.731 2.994  -1.325 H88  A1B94 159 
A1B94 H89  H89  H 0 1 N N N N N N ?       ?       ?      -9.079  2.424  -0.990 H89  A1B94 160 
A1B94 H90  H90  H 0 1 N N N N N N ?       ?       ?      -13.647 -0.059 2.876  H90  A1B94 161 
A1B94 H91  H91  H 0 1 N N N N N N ?       ?       ?      -14.298 -1.606 2.283  H91  A1B94 162 
A1B94 H92  H92  H 0 1 N N N N N N ?       ?       ?      -12.846 -0.904 1.531  H92  A1B94 163 
A1B94 H93  H93  H 0 1 N N N N N N ?       ?       ?      -17.717 -2.113 -2.567 H93  A1B94 164 
A1B94 H94  H94  H 0 1 N N N N N N ?       ?       ?      -18.788 -0.712 -2.810 H94  A1B94 165 
A1B94 H95  H95  H 0 1 N N N N N N ?       ?       ?      -17.240 -0.511 -1.956 H95  A1B94 166 
A1B94 H96  H96  H 0 1 N N N N N N ?       ?       ?      -22.344 1.353  1.389  H96  A1B94 167 
A1B94 H97  H97  H 0 1 N N N N N N ?       ?       ?      -23.167 0.161  2.424  H97  A1B94 168 
A1B94 H98  H98  H 0 1 N N N N N N ?       ?       ?      -21.578 -0.220 1.720  H98  A1B94 169 
A1B94 H99  H99  H 0 1 N N N N N N ?       ?       ?      -29.181 -2.177 -0.005 H99  A1B94 170 
A1B94 H100 H100 H 0 0 N N N N N N ?       ?       ?      -28.948 -3.929 -0.212 H100 A1B94 171 
A1B94 H101 H101 H 0 0 N N N N N N ?       ?       ?      -28.962 -3.220 1.421  H101 A1B94 172 
# 
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 
A1B94 C01 C02  SING N N 1   
A1B94 C03 C02  SING N N 2   
A1B94 C02 C04  DOUB N E 3   
A1B94 C04 C05  SING N N 4   
A1B94 C05 C06  SING N N 5   
A1B94 C06 C07  SING N N 6   
A1B94 C08 C07  SING N N 7   
A1B94 C07 C09  DOUB N Z 8   
A1B94 C09 C10  SING N N 9   
A1B94 C10 O11  SING N N 10  
A1B94 O11 P12  SING N N 11  
A1B94 C19 O20  SING N N 12  
A1B94 C19 C18  SING N N 13  
A1B94 C18 O17  SING N N 14  
A1B94 C18 C21  SING N N 15  
A1B94 P12 O15  SING N N 16  
A1B94 P12 O14  DOUB N N 17  
A1B94 P12 O13  SING N N 18  
A1B94 O17 C16  SING N N 19  
A1B94 O15 C16  SING N N 20  
A1B94 C21 O22  SING N N 21  
A1B94 C21 C23  SING N N 22  
A1B94 C16 C25  SING N N 23  
A1B94 C23 C25  SING N N 24  
A1B94 C23 O24  SING N N 25  
A1B94 C25 O26  SING N N 26  
A1B94 C01 H1   SING N N 27  
A1B94 C01 H2   SING N N 28  
A1B94 C03 H5   SING N N 29  
A1B94 C03 H6   SING N N 30  
A1B94 C03 H7   SING N N 31  
A1B94 C04 H8   SING N N 32  
A1B94 C05 H10  SING N N 33  
A1B94 C05 H11  SING N N 34  
A1B94 C06 H12  SING N N 35  
A1B94 C06 H13  SING N N 36  
A1B94 C08 H14  SING N N 37  
A1B94 C08 H15  SING N N 38  
A1B94 C08 H16  SING N N 39  
A1B94 C09 H17  SING N N 40  
A1B94 C10 H18  SING N N 41  
A1B94 C10 H19  SING N N 42  
A1B94 C16 H20  SING N N 43  
A1B94 C18 H21  SING N N 44  
A1B94 C19 H22  SING N N 45  
A1B94 C19 H23  SING N N 46  
A1B94 C21 H24  SING N N 47  
A1B94 C23 H25  SING N N 48  
A1B94 C25 H26  SING N N 49  
A1B94 O13 H27  SING N N 50  
A1B94 O20 H28  SING N N 51  
A1B94 O22 H29  SING N N 52  
A1B94 O24 H30  SING N N 53  
A1B94 O26 H31  SING N N 54  
A1B94 C01 C1   SING N N 55  
A1B94 C1  C2   SING N N 56  
A1B94 C2  C3   DOUB N N 57  
A1B94 C3  C4   SING N N 58  
A1B94 C4  C5   SING N N 59  
A1B94 C5  C6   SING N N 60  
A1B94 C6  C7   DOUB N N 61  
A1B94 C7  C8   SING N N 62  
A1B94 C8  C9   SING N N 63  
A1B94 C9  C11  SING N N 64  
A1B94 C11 C12  DOUB N N 65  
A1B94 C12 C13  SING N N 66  
A1B94 C13 C14  SING N N 67  
A1B94 C14 C15  SING N N 68  
A1B94 C15 C17  DOUB N N 69  
A1B94 C17 C20  SING N N 70  
A1B94 C20 C22  SING N N 71  
A1B94 C22 C24  SING N N 72  
A1B94 C24 C26  DOUB N N 73  
A1B94 C26 C27  SING N N 74  
A1B94 C27 C28  SING N N 75  
A1B94 C28 C29  SING N N 76  
A1B94 C29 C30  DOUB N N 77  
A1B94 C30 C31  SING N N 78  
A1B94 C31 C32  SING N N 79  
A1B94 C32 C33  SING N N 80  
A1B94 C33 C34  DOUB N N 81  
A1B94 C34 C35  SING N N 82  
A1B94 C35 C36  SING N N 83  
A1B94 C36 C37  SING N N 84  
A1B94 C37 C38  DOUB N N 85  
A1B94 C38 C39  SING N N 86  
A1B94 C39 C40  SING N N 87  
A1B94 C40 C41  SING N N 88  
A1B94 C41 C42  DOUB N N 89  
A1B94 C42 C43  SING N N 90  
A1B94 C3  C44  SING N N 91  
A1B94 C7  C45  SING N N 92  
A1B94 C12 C46  SING N N 93  
A1B94 C17 C47  SING N N 94  
A1B94 C26 C48  SING N N 95  
A1B94 C30 C49  SING N N 96  
A1B94 C34 C50  SING N N 97  
A1B94 C38 C51  SING N N 98  
A1B94 C42 C52  SING N N 99  
A1B94 C1  H3   SING N N 100 
A1B94 C1  H4   SING N N 101 
A1B94 C2  H9   SING N N 102 
A1B94 C4  H32  SING N N 103 
A1B94 C4  H33  SING N N 104 
A1B94 C5  H34  SING N N 105 
A1B94 C5  H35  SING N N 106 
A1B94 C6  H36  SING N N 107 
A1B94 C8  H37  SING N N 108 
A1B94 C8  H38  SING N N 109 
A1B94 C9  H39  SING N N 110 
A1B94 C9  H40  SING N N 111 
A1B94 C11 H41  SING N N 112 
A1B94 C13 H42  SING N N 113 
A1B94 C13 H43  SING N N 114 
A1B94 C14 H44  SING N N 115 
A1B94 C14 H45  SING N N 116 
A1B94 C15 H46  SING N N 117 
A1B94 C20 H47  SING N N 118 
A1B94 C20 H48  SING N N 119 
A1B94 C22 H49  SING N N 120 
A1B94 C22 H50  SING N N 121 
A1B94 C24 H51  SING N N 122 
A1B94 C27 H52  SING N N 123 
A1B94 C27 H53  SING N N 124 
A1B94 C28 H54  SING N N 125 
A1B94 C28 H55  SING N N 126 
A1B94 C29 H56  SING N N 127 
A1B94 C31 H57  SING N N 128 
A1B94 C31 H58  SING N N 129 
A1B94 C32 H59  SING N N 130 
A1B94 C32 H60  SING N N 131 
A1B94 C33 H61  SING N N 132 
A1B94 C35 H62  SING N N 133 
A1B94 C35 H63  SING N N 134 
A1B94 C36 H64  SING N N 135 
A1B94 C36 H65  SING N N 136 
A1B94 C37 H66  SING N N 137 
A1B94 C39 H67  SING N N 138 
A1B94 C39 H68  SING N N 139 
A1B94 C40 H69  SING N N 140 
A1B94 C40 H70  SING N N 141 
A1B94 C41 H71  SING N N 142 
A1B94 C43 H72  SING N N 143 
A1B94 C43 H73  SING N N 144 
A1B94 C43 H74  SING N N 145 
A1B94 C44 H75  SING N N 146 
A1B94 C44 H76  SING N N 147 
A1B94 C44 H77  SING N N 148 
A1B94 C45 H78  SING N N 149 
A1B94 C45 H79  SING N N 150 
A1B94 C45 H80  SING N N 151 
A1B94 C46 H81  SING N N 152 
A1B94 C46 H82  SING N N 153 
A1B94 C46 H83  SING N N 154 
A1B94 C47 H84  SING N N 155 
A1B94 C47 H85  SING N N 156 
A1B94 C47 H86  SING N N 157 
A1B94 C48 H87  SING N N 158 
A1B94 C48 H88  SING N N 159 
A1B94 C48 H89  SING N N 160 
A1B94 C49 H90  SING N N 161 
A1B94 C49 H91  SING N N 162 
A1B94 C49 H92  SING N N 163 
A1B94 C50 H93  SING N N 164 
A1B94 C50 H94  SING N N 165 
A1B94 C50 H95  SING N N 166 
A1B94 C51 H96  SING N N 167 
A1B94 C51 H97  SING N N 168 
A1B94 C51 H98  SING N N 169 
A1B94 C52 H99  SING N N 170 
A1B94 C52 H100 SING N N 171 
A1B94 C52 H101 SING N N 172 
# 
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 
A1B94 SMILES           ACDLabs              14.52   "OP(=O)(OC1OC(CO)C(O)C(O)C1O)OC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C"                                                                                                                                                                                                                                                                                                 
A1B94 InChI            InChI                1.06    "InChI=1S/C61H101O9P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-68-71(66,67)70-61-60(65)59(64)58(63)57(45-62)69-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)/b47-25?,48-27?,49-29?,50-31?,51-33?,52-35?,53-37?,54-39?,55-41+,56-43-/t57-,58+,59+,60-,61-/m0/s1" 
A1B94 InChIKey         InChI                1.06    IGWCSVFNNDSUBK-FJFYDZHOSA-N                                                                                                                                                                                                                                                                                                                                                                                                                   
A1B94 SMILES_CANONICAL CACTVS               3.385   "CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC\C(C)=C\CC\C(C)=C/CO[P](O)(=O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O"                                                                                                                                                                                                                                                                                        
A1B94 SMILES           CACTVS               3.385   "CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(=O)O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O"                                                                                                                                                                                                                                                                                                      
A1B94 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC/C(=C/CC/C(=C\COP(=O)(O)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)CO)O)O)O)/C)/C)C)C)C)C)C)C)C)C)C"                                                                                                                                                                                                                                                                                        
A1B94 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OC1C(C(C(C(O1)CO)O)O)O)C)C)C)C)C)C)C)C)C)C)C"                                                                                                                                                                                                                                                                                                                     
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1B94 "SYSTEMATIC NAME" ACDLabs              14.52   "1-O-[(S)-hydroxy{[(2Z,6E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl]-alpha-L-galactopyranose"                                                 
A1B94 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] [(2~{Z},6~{E})-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] 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 
A1B94 "Create component" 2025-04-16 RCSB 
A1B94 "Initial release"  2025-12-17 RCSB 
A1B94 "Modify atom id"   2025-12-16 RCSB 
# 
