data_A1D9E
# 
_chem_comp.id                                    A1D9E 
_chem_comp.name                                  "[(2~{R})-2-oxidanyl-3-[oxidanyl-[(2~{S},3~{R},5~{R},6~{R})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propyl] hexadecanoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H49 O12 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-19 
_chem_comp.pdbx_modified_date                    2024-11-08 
_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                        572.623 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D9E 
_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        8ZX4 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1D9E C10 C1  C 0 1 N N N N N N 115.838 113.299 81.513 -8.786  0.333  0.124  C10 A1D9E 1  
A1D9E C15 C2  C 0 1 N N N N N N 113.217 111.057 76.530 -2.533  -0.307 -0.413 C15 A1D9E 2  
A1D9E C19 C3  C 0 1 N N N N N N 110.639 110.893 75.119 1.037   0.897  -0.034 C19 A1D9E 3  
A1D9E C28 C4  C 0 1 N N S N N N 107.783 112.396 69.328 9.135   -1.110 1.229  C28 A1D9E 4  
A1D9E C27 C5  C 0 1 N N N N N N 109.277 112.096 68.840 8.698   -0.036 0.231  C27 A1D9E 5  
A1D9E C01 C6  C 0 1 N N N N N N 122.267 111.565 88.662 -20.009 -0.782 0.099  C01 A1D9E 6  
A1D9E C02 C7  C 0 1 N N N N N N 120.738 111.528 88.484 -18.772 0.062  0.416  C02 A1D9E 7  
A1D9E C03 C8  C 0 1 N N N N N N 120.239 111.063 87.089 -17.513 -0.714 0.026  C03 A1D9E 8  
A1D9E C04 C9  C 0 1 N N N N N N 118.741 111.366 86.770 -16.276 0.130  0.343  C04 A1D9E 9  
A1D9E C05 C10 C 0 1 N N N N N N 118.219 112.765 87.198 -15.016 -0.646 -0.047 C05 A1D9E 10 
A1D9E C06 C11 C 0 1 N N N N N N 116.803 113.154 86.668 -13.779 0.197  0.270  C06 A1D9E 11 
A1D9E C07 C12 C 0 1 N N N N N N 116.775 113.945 85.327 -12.519 -0.578 -0.120 C07 A1D9E 12 
A1D9E C08 C13 C 0 1 N N N N N N 116.223 113.164 84.106 -11.283 0.265  0.197  C08 A1D9E 13 
A1D9E C09 C14 C 0 1 N N N N N N 116.797 113.544 82.721 -10.023 -0.510 -0.194 C09 A1D9E 14 
A1D9E C11 C15 C 0 1 N N N N N N 116.509 112.853 80.189 -7.527  -0.442 -0.267 C11 A1D9E 15 
A1D9E C12 C16 C 0 1 N N N N N N 115.626 112.969 78.912 -6.290  0.401  0.051  C12 A1D9E 16 
A1D9E C13 C17 C 0 1 N N N N N N 114.855 111.681 78.506 -5.030  -0.375 -0.340 C13 A1D9E 17 
A1D9E C14 C18 C 0 1 N N N N N N 114.643 111.473 76.973 -3.793  0.469  -0.023 C14 A1D9E 18 
A1D9E C16 C19 C 0 1 N N N N N N 112.103 112.103 76.624 -1.316  0.524  -0.101 C16 A1D9E 19 
A1D9E C20 C20 C 0 1 N N R N N N 109.957 111.359 73.766 2.341   0.184  -0.399 C20 A1D9E 20 
A1D9E C21 C21 C 0 1 N N N N N N 110.907 112.193 72.826 3.530   1.030  0.058  C21 A1D9E 21 
A1D9E C29 C22 C 0 1 N N R N N N 106.795 113.037 68.230 10.613  -0.915 1.574  C29 A1D9E 22 
A1D9E C30 C23 C 0 1 N N N N N N 106.937 112.439 66.762 11.453  -1.029 0.300  C30 A1D9E 23 
A1D9E C31 C24 C 0 1 N N R N N N 108.069 111.386 66.655 11.016  0.046  -0.697 C31 A1D9E 24 
A1D9E C32 C25 C 0 1 N N R N N N 109.379 111.960 67.265 9.538   -0.149 -1.042 C32 A1D9E 25 
A1D9E O17 O1  O 0 1 N N N N N N 112.313 113.173 77.215 -1.442  1.623  0.384  O17 A1D9E 26 
A1D9E O18 O2  O 0 1 N N N N N N 110.881 111.920 76.068 -0.090  0.042  -0.361 O18 A1D9E 27 
A1D9E O22 O3  O 0 1 N N N N N N 110.859 111.753 71.527 4.744   0.313  -0.177 O22 A1D9E 28 
A1D9E O24 O4  O 0 1 N N N N N N 112.154 113.921 70.882 6.494   2.196  -0.729 O24 A1D9E 29 
A1D9E O25 O5  O 0 1 N N N N N N 112.350 111.825 69.389 6.229   1.293  1.613  O25 A1D9E 30 
A1D9E O26 O6  O 0 1 N N N N N N 110.153 113.054 69.272 7.317   -0.218 -0.091 O26 A1D9E 31 
A1D9E O33 O7  O 0 1 N N N N N N 109.646 113.214 66.711 9.351   -1.442 -1.622 O33 A1D9E 32 
A1D9E O34 O8  O 0 1 N N N N N N 108.309 111.122 65.293 11.800  -0.060 -1.887 O34 A1D9E 33 
A1D9E O35 O9  O 0 1 N N N N N N 105.705 111.831 66.452 12.833  -0.846 0.622  O35 A1D9E 34 
A1D9E O36 O10 O 0 1 N N N N N N 105.479 112.870 68.669 10.800  0.377  2.154  O36 A1D9E 35 
A1D9E O37 O11 O 0 1 N N N N N N 107.834 113.293 70.403 8.948   -2.403 0.648  O37 A1D9E 36 
A1D9E O38 O12 O 0 1 N N N N N N 108.859 112.141 74.112 2.403   0.001  -1.815 O38 A1D9E 37 
A1D9E P23 P1  P 0 1 N N N N N N 111.545 112.713 70.265 6.197   0.904  0.186  P23 A1D9E 38 
A1D9E H1  H1  H 0 1 N N N N N N 115.298 114.237 81.317 -8.828  1.265  -0.440 H1  A1D9E 39 
A1D9E H2  H2  H 0 1 N N N N N N 112.917 110.202 77.154 -2.492  -1.239 0.150  H2  A1D9E 40 
A1D9E H3  H3  H 0 1 N N N N N N 113.280 110.740 75.479 -2.559  -0.528 -1.480 H3  A1D9E 41 
A1D9E H4  H4  H 0 1 N N N N N N 109.983 110.145 75.589 1.030   1.117  1.033  H4  A1D9E 42 
A1D9E H5  H5  H 0 1 N N N N N N 111.604 110.428 74.869 0.963   1.828  -0.597 H5  A1D9E 43 
A1D9E H6  H6  H 0 1 N N N N N N 107.342 111.442 69.651 8.536   -1.030 2.136  H6  A1D9E 44 
A1D9E H7  H7  H 0 1 N N N N N N 109.558 111.120 69.263 8.840   0.950  0.674  H7  A1D9E 45 
A1D9E H8  H8  H 0 1 N N N N N N 122.510 111.906 89.679 -20.034 -1.003 -0.968 H8  A1D9E 46 
A1D9E H9  H9  H 0 1 N N N N N N 122.679 110.557 88.505 -19.967 -1.714 0.662  H9  A1D9E 47 
A1D9E H10 H10 H 0 1 N N N N N N 122.705 112.258 87.929 -20.906 -0.229 0.377  H10 A1D9E 48 
A1D9E H11 H11 H 0 1 N N N N N N 120.351 112.542 88.662 -18.814 0.994  -0.147 H11 A1D9E 49 
A1D9E H12 H12 H 0 1 N N N N N N 120.385 109.975 87.023 -17.471 -1.646 0.589  H12 A1D9E 50 
A1D9E H13 H13 H 0 1 N N N N N N 118.604 111.275 85.682 -16.318 1.062  -0.220 H13 A1D9E 51 
A1D9E H14 H14 H 0 1 N N N N N N 118.934 113.518 86.834 -14.974 -1.578 0.516  H14 A1D9E 52 
A1D9E H15 H15 H 0 1 N N N N N N 116.314 113.772 87.435 -13.821 1.130  -0.293 H15 A1D9E 53 
A1D9E H16 H16 H 0 1 N N N N N N 116.230 112.226 86.525 -13.754 0.418  1.337  H16 A1D9E 54 
A1D9E H17 H17 H 0 1 N N N N N N 117.804 114.255 85.094 -12.478 -1.510 0.443  H17 A1D9E 55 
A1D9E H18 H18 H 0 1 N N N N N N 116.147 114.837 85.472 -12.545 -0.799 -1.188 H18 A1D9E 56 
A1D9E H19 H19 H 0 1 N N N N N N 115.135 113.325 84.072 -11.325 1.197  -0.366 H19 A1D9E 57 
A1D9E H20 H20 H 0 1 N N N N N N 116.431 112.097 84.271 -11.258 0.486  1.264  H20 A1D9E 58 
A1D9E H21 H21 H 0 1 N N N N N N 117.709 112.952 82.557 -10.048 -0.731 -1.261 H21 A1D9E 59 
A1D9E H22 H22 H 0 1 N N N N N N 117.053 114.614 82.741 -9.981  -1.443 0.370  H22 A1D9E 60 
A1D9E H23 H23 H 0 1 N N N N N N 116.807 111.800 80.299 -7.485  -1.375 0.296  H23 A1D9E 61 
A1D9E H24 H24 H 0 1 N N N N N N 116.280 113.250 78.073 -6.332  1.333  -0.513 H24 A1D9E 62 
A1D9E H25 H25 H 0 1 N N N N N N 114.887 113.765 79.083 -6.265  0.622  1.117  H25 A1D9E 63 
A1D9E H26 H26 H 0 1 N N N N N N 113.864 111.716 78.982 -4.988  -1.307 0.223  H26 A1D9E 64 
A1D9E H27 H27 H 0 1 N N N N N N 115.416 110.816 78.890 -5.055  -0.595 -1.407 H27 A1D9E 65 
A1D9E H28 H28 H 0 1 N N N N N N 115.340 110.689 76.641 -3.768  0.690  1.044  H28 A1D9E 66 
A1D9E H29 H29 H 0 1 N N N N N N 114.889 112.419 76.469 -3.835  1.401  -0.586 H29 A1D9E 67 
A1D9E H30 H30 H 0 1 N N N N N N 109.636 110.460 73.219 2.374   -0.787 0.095  H30 A1D9E 68 
A1D9E H31 H31 H 0 1 N N N N N N 111.940 112.102 73.194 3.547   1.966  -0.501 H31 A1D9E 69 
A1D9E H32 H32 H 0 1 N N N N N N 110.599 113.248 72.855 3.436   1.245  1.123  H32 A1D9E 70 
A1D9E H33 H33 H 0 1 N N N N N N 107.033 114.109 68.170 10.924  -1.681 2.284  H33 A1D9E 71 
A1D9E H34 H34 H 0 1 N N N N N N 107.152 113.266 66.069 11.310  -2.015 -0.143 H34 A1D9E 72 
A1D9E H35 H35 H 0 1 N N N N N N 107.778 110.476 67.200 11.158  1.032  -0.255 H35 A1D9E 73 
A1D9E H36 H36 H 0 1 N N N N N N 110.198 111.261 67.040 9.226   0.617  -1.752 H36 A1D9E 74 
A1D9E H37 H37 H 0 1 N N N N N N 113.065 113.986 70.619 6.488   2.015  -1.679 H37 A1D9E 75 
A1D9E H38 H38 H 0 1 N N N N N N 110.447 113.562 67.085 9.855   -1.584 -2.435 H38 A1D9E 76 
A1D9E H39 H39 H 0 1 N N N N N N 109.002 110.477 65.212 12.750  0.054  -1.743 H39 A1D9E 77 
A1D9E H40 H40 H 0 1 N N N N N N 105.009 112.474 66.517 13.426  -0.906 -0.140 H40 A1D9E 78 
A1D9E H41 H41 H 0 1 N N N N N N 105.389 113.226 69.545 11.715  0.570  2.398  H41 A1D9E 79 
A1D9E H42 H42 H 0 1 N N N N N N 108.410 112.949 71.076 9.205   -3.134 1.226  H42 A1D9E 80 
A1D9E H43 H43 H 0 1 N N N N N N 108.282 111.644 74.679 2.378   0.825  -2.320 H43 A1D9E 81 
A1D9E H44 H44 H 0 1 N N N N N N 115.121 112.518 81.806 -8.761  0.554  1.191  H44 A1D9E 82 
A1D9E H45 H45 H 0 1 N N N N N N 120.325 110.841 89.238 -18.747 0.282  1.483  H45 A1D9E 83 
A1D9E H46 H46 H 0 1 N N N N N N 120.855 111.562 86.326 -17.538 -0.935 -1.041 H46 A1D9E 84 
A1D9E H47 H47 H 0 1 N N N N N N 118.129 110.608 87.281 -16.251 0.350  1.410  H47 A1D9E 85 
A1D9E H48 H48 H 0 1 N N N N N N 118.187 112.791 88.297 -15.041 -0.867 -1.114 H48 A1D9E 86 
A1D9E H49 H49 H 0 1 N N N N N N 117.405 113.474 80.038 -7.552  -0.663 -1.334 H49 A1D9E 87 
# 
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 
A1D9E O34 C31 SING N N 1  
A1D9E O35 C30 SING N N 2  
A1D9E C31 C30 SING N N 3  
A1D9E C31 C32 SING N N 4  
A1D9E O33 C32 SING N N 5  
A1D9E C30 C29 SING N N 6  
A1D9E C32 C27 SING N N 7  
A1D9E C29 O36 SING N N 8  
A1D9E C29 C28 SING N N 9  
A1D9E C27 O26 SING N N 10 
A1D9E C27 C28 SING N N 11 
A1D9E O26 P23 SING N N 12 
A1D9E C28 O37 SING N N 13 
A1D9E O25 P23 DOUB N N 14 
A1D9E P23 O24 SING N N 15 
A1D9E P23 O22 SING N N 16 
A1D9E O22 C21 SING N N 17 
A1D9E C21 C20 SING N N 18 
A1D9E C20 O38 SING N N 19 
A1D9E C20 C19 SING N N 20 
A1D9E C19 O18 SING N N 21 
A1D9E O18 C16 SING N N 22 
A1D9E C15 C16 SING N N 23 
A1D9E C15 C14 SING N N 24 
A1D9E C16 O17 DOUB N N 25 
A1D9E C14 C13 SING N N 26 
A1D9E C13 C12 SING N N 27 
A1D9E C12 C11 SING N N 28 
A1D9E C11 C10 SING N N 29 
A1D9E C10 C09 SING N N 30 
A1D9E C09 C08 SING N N 31 
A1D9E C08 C07 SING N N 32 
A1D9E C07 C06 SING N N 33 
A1D9E C06 C05 SING N N 34 
A1D9E C04 C03 SING N N 35 
A1D9E C04 C05 SING N N 36 
A1D9E C03 C02 SING N N 37 
A1D9E C02 C01 SING N N 38 
A1D9E C10 H1  SING N N 39 
A1D9E C15 H2  SING N N 40 
A1D9E C15 H3  SING N N 41 
A1D9E C19 H4  SING N N 42 
A1D9E C19 H5  SING N N 43 
A1D9E C28 H6  SING N N 44 
A1D9E C27 H7  SING N N 45 
A1D9E C01 H8  SING N N 46 
A1D9E C01 H9  SING N N 47 
A1D9E C01 H10 SING N N 48 
A1D9E C02 H11 SING N N 49 
A1D9E C03 H12 SING N N 50 
A1D9E C04 H13 SING N N 51 
A1D9E C05 H14 SING N N 52 
A1D9E C06 H15 SING N N 53 
A1D9E C06 H16 SING N N 54 
A1D9E C07 H17 SING N N 55 
A1D9E C07 H18 SING N N 56 
A1D9E C08 H19 SING N N 57 
A1D9E C08 H20 SING N N 58 
A1D9E C09 H21 SING N N 59 
A1D9E C09 H22 SING N N 60 
A1D9E C11 H23 SING N N 61 
A1D9E C12 H24 SING N N 62 
A1D9E C12 H25 SING N N 63 
A1D9E C13 H26 SING N N 64 
A1D9E C13 H27 SING N N 65 
A1D9E C14 H28 SING N N 66 
A1D9E C14 H29 SING N N 67 
A1D9E C20 H30 SING N N 68 
A1D9E C21 H31 SING N N 69 
A1D9E C21 H32 SING N N 70 
A1D9E C29 H33 SING N N 71 
A1D9E C30 H34 SING N N 72 
A1D9E C31 H35 SING N N 73 
A1D9E C32 H36 SING N N 74 
A1D9E O24 H37 SING N N 75 
A1D9E O33 H38 SING N N 76 
A1D9E O34 H39 SING N N 77 
A1D9E O35 H40 SING N N 78 
A1D9E O36 H41 SING N N 79 
A1D9E O37 H42 SING N N 80 
A1D9E O38 H43 SING N N 81 
A1D9E C10 H44 SING N N 82 
A1D9E C02 H45 SING N N 83 
A1D9E C03 H46 SING N N 84 
A1D9E C04 H47 SING N N 85 
A1D9E C05 H48 SING N N 86 
A1D9E C11 H49 SING N N 87 
# 
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 
A1D9E InChI            InChI                1.06  "InChI=1S/C25H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)35-16-18(26)17-36-38(33,34)37-25-23(31)21(29)20(28)22(30)24(25)32/h18,20-26,28-32H,2-17H2,1H3,(H,33,34)/t18-,20-,21-,22-,23-,24+,25-/m1/s1" 
A1D9E InChIKey         InChI                1.06  UOXRPRZMAROFPH-LGNGRQRGSA-N                                                                                                                                                                                 
A1D9E SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O"                                                                                                             
A1D9E SMILES           CACTVS               3.385 "CCCCCCCCCCCCCCCC(=O)OC[CH](O)CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O"                                                                                                                         
A1D9E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@@H](C([C@H]([C@@H]1O)O)O)O)O)O"                                                                                                                         
A1D9E SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O"                                                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1D9E 
_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})-2-oxidanyl-3-[oxidanyl-[(2~{S},3~{R},5~{R},6~{R})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propyl] hexadecanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D9E "Create component" 2024-06-19 PDBC 
A1D9E "Initial release"  2024-11-13 RCSB 
# 
