data_A1LX7
# 
_chem_comp.id                                    A1LX7 
_chem_comp.name                                  "[(2R)-2-octanoyloxy-3-[oxidanyl-[(2R,3R,5S,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propyl] octanoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H47 O13 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-12 
_chem_comp.pdbx_modified_date                    2024-05-24 
_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                        586.607 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LX7 
_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        8Y9I 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
A1LX7 C10 C1  C 0 1 N N N N N N 85.183 104.458 103.313 -1.139  2.978  1.939  C10 A1LX7 1  
A1LX7 C15 C2  C 0 1 N N N N N N 90.084 103.168 103.970 -6.433  0.830  -0.100 C15 A1LX7 2  
A1LX7 C16 C3  C 0 1 N N N N N N 89.841 104.062 102.759 -7.192  0.583  -1.405 C16 A1LX7 3  
A1LX7 C17 C4  C 0 1 N N N N N N 91.081 104.766 102.230 -8.649  0.236  -1.090 C17 A1LX7 4  
A1LX7 C18 C5  C 0 1 N N N N N N 91.023 104.909 100.718 -9.408  -0.011 -2.395 C18 A1LX7 5  
A1LX7 C19 C6  C 0 1 N N N N N N 91.663 103.710 100.038 -10.865 -0.358 -2.080 C19 A1LX7 6  
A1LX7 C20 C7  C 0 1 N N N N N N 93.173 103.692 100.221 -11.624 -0.605 -3.385 C20 A1LX7 7  
A1LX7 C28 C8  C 0 1 N N R N N N 85.724 105.307 110.907 3.426   -2.206 0.528  C28 A1LX7 8  
A1LX7 C32 C9  C 0 1 N N N N N N 87.689 104.698 112.406 3.892   -4.188 -0.920 C32 A1LX7 9  
A1LX7 C22 C10 C 0 1 N N N N N N 85.075 104.858 105.714 -1.692  0.640  2.625  C22 A1LX7 10 
A1LX7 C11 C11 C 0 1 N N R N N N 85.726 103.980 104.659 -2.269  1.961  2.115  C11 A1LX7 11 
A1LX7 C13 C12 C 0 1 N N N N N N 87.925 103.176 105.232 -4.228  1.420  0.870  C13 A1LX7 12 
A1LX7 C01 C13 C 0 1 N N N N N N 85.674 103.301 96.069  8.679   4.316  -3.176 C01 A1LX7 13 
A1LX7 C02 C14 C 0 1 N N N N N N 86.985 102.767 95.504  7.560   4.836  -2.271 C02 A1LX7 14 
A1LX7 C03 C15 C 0 1 N N N N N N 87.845 102.130 96.585  6.470   3.770  -2.143 C03 A1LX7 15 
A1LX7 C04 C16 C 0 1 N N N N N N 87.301 102.448 97.973  5.352   4.290  -1.238 C04 A1LX7 16 
A1LX7 C05 C17 C 0 1 N N N N N N 88.335 102.184 99.058  4.262   3.224  -1.110 C05 A1LX7 17 
A1LX7 C06 C18 C 0 1 N N N N N N 87.690 101.794 100.380 3.143   3.744  -0.205 C06 A1LX7 18 
A1LX7 C07 C19 C 0 1 N N N N N N 86.245 102.257 100.477 2.053   2.678  -0.076 C07 A1LX7 19 
A1LX7 C08 C20 C 0 1 N N N N N N 86.086 103.393 101.472 0.951   3.190  0.815  C08 A1LX7 20 
A1LX7 O09 O1  O 0 1 N N N N N N 85.077 103.384 102.429 -0.117  2.419  1.072  O09 A1LX7 21 
A1LX7 O12 O2  O 0 1 N N N N N N 87.109 104.177 104.700 -2.926  1.742  0.838  O12 A1LX7 22 
A1LX7 C14 C21 C 0 1 N N N N N N 88.839 102.369 104.330 -4.977  1.177  -0.415 C14 A1LX7 23 
A1LX7 O21 O3  O 0 1 N N N N N N 87.954 102.974 106.386 -4.801  1.325  1.930  O21 A1LX7 24 
A1LX7 O23 O4  O 0 1 N N N N N N 84.234 104.074 106.490 -0.660  0.197  1.741  O23 A1LX7 25 
A1LX7 P24 P1  P 0 1 N N N N N N 84.842 103.494 107.894 0.169   -1.163 1.972  P24 A1LX7 26 
A1LX7 O25 O5  O 0 1 N N N N N N 83.704 103.175 108.811 1.038   -1.040 3.322  O25 A1LX7 27 
A1LX7 O26 O6  O 0 1 N N N N N N 85.844 104.538 108.647 1.151   -1.412 0.721  O26 A1LX7 28 
A1LX7 C27 C22 C 0 1 N N N N N N 86.144 104.182 109.964 1.946   -2.591 0.578  C27 A1LX7 29 
A1LX7 O29 O7  O 0 1 N N N N N N 86.305 106.494 110.463 3.655   -1.339 -0.584 O29 A1LX7 30 
A1LX7 C30 C23 C 0 1 N N R N N N 86.202 105.071 112.337 4.276   -3.469 0.375  C30 A1LX7 31 
A1LX7 O31 O8  O 0 1 N N N N N N 86.004 106.272 113.030 5.659   -3.109 0.328  O31 A1LX7 32 
A1LX7 O33 O9  O 0 1 N N N N N N 88.039 104.321 113.711 4.687   -5.367 -1.064 O33 A1LX7 33 
A1LX7 C34 C24 C 0 1 N N S N N N 88.000 103.518 111.493 2.412   -4.573 -0.871 C34 A1LX7 34 
A1LX7 O35 O10 O 0 1 N N N N N N 89.355 103.191 111.620 2.054   -5.244 -2.080 O35 A1LX7 35 
A1LX7 C36 C25 C 0 1 N N R N N N 87.635 103.887 110.056 1.562   -3.310 -0.717 C36 A1LX7 36 
A1LX7 O37 O11 O 0 1 N N N N N N 87.886 102.806 109.209 0.180   -3.670 -0.670 O37 A1LX7 37 
A1LX7 O38 O12 O 0 1 N N N N N N 85.579 102.216 107.664 -0.772  -2.299 2.094  O38 A1LX7 38 
A1LX7 O39 O13 O 0 1 N N N N N N 86.832 104.300 101.429 1.030   4.295  1.298  O39 A1LX7 39 
A1LX7 H1  H1  H 0 1 N N N N N N 85.866 105.210 102.891 -1.536  3.889  1.491  H1  A1LX7 40 
A1LX7 H2  H2  H 0 1 N N N N N N 84.190 104.907 103.460 -0.705  3.210  2.911  H2  A1LX7 41 
A1LX7 H3  H3  H 0 1 N N N N N N 90.903 102.470 103.741 -6.895  1.657  0.439  H3  A1LX7 42 
A1LX7 H4  H4  H 0 1 N N N N N N 90.366 103.796 104.828 -6.467  -0.069 0.516  H4  A1LX7 43 
A1LX7 H5  H5  H 0 1 N N N N N N 89.106 104.830 103.042 -7.158  1.482  -2.021 H5  A1LX7 44 
A1LX7 H6  H6  H 0 1 N N N N N N 89.429 103.440 101.951 -6.730  -0.244 -1.944 H6  A1LX7 45 
A1LX7 H7  H7  H 0 1 N N N N N N 91.971 104.180 102.502 -8.683  -0.663 -0.474 H7  A1LX7 46 
A1LX7 H8  H8  H 0 1 N N N N N N 91.148 105.766 102.684 -9.111  1.063  -0.551 H8  A1LX7 47 
A1LX7 H9  H9  H 0 1 N N N N N N 91.561 105.822 100.421 -9.374  0.888  -3.011 H9  A1LX7 48 
A1LX7 H10 H10 H 0 1 N N N N N N 89.972 104.984 100.403 -8.946  -0.838 -2.934 H10 A1LX7 49 
A1LX7 H11 H11 H 0 1 N N N N N N 91.436 103.748 98.962  -10.899 -1.257 -1.464 H11 A1LX7 50 
A1LX7 H12 H12 H 0 1 N N N N N N 91.242 102.790 100.469 -11.327 0.469  -1.541 H12 A1LX7 51 
A1LX7 H13 H13 H 0 1 N N N N N N 93.594 102.811 99.715  -12.661 -0.852 -3.160 H13 A1LX7 52 
A1LX7 H14 H14 H 0 1 N N N N N N 93.606 104.605 99.787  -11.590 0.294  -4.001 H14 A1LX7 53 
A1LX7 H15 H15 H 0 1 N N N N N N 93.412 103.647 101.294 -11.162 -1.432 -3.923 H15 A1LX7 54 
A1LX7 H16 H16 H 0 1 N N N N N N 84.627 105.384 110.905 3.699   -1.694 1.451  H16 A1LX7 55 
A1LX7 H17 H17 H 0 1 N N N N N N 88.285 105.564 112.082 4.068   -3.526 -1.769 H17 A1LX7 56 
A1LX7 H18 H18 H 0 1 N N N N N N 85.851 105.309 106.350 -1.277  0.786  3.623  H18 A1LX7 57 
A1LX7 H19 H19 H 0 1 N N N N N N 84.493 105.653 105.225 -2.482  -0.110 2.666  H19 A1LX7 58 
A1LX7 H20 H20 H 0 1 N N N N N N 85.455 102.927 104.822 -2.993  2.344  2.834  H20 A1LX7 59 
A1LX7 H21 H21 H 0 1 N N N N N N 85.082 103.752 95.259  9.105   3.411  -2.743 H21 A1LX7 60 
A1LX7 H22 H22 H 0 1 N N N N N N 85.106 102.475 96.521  8.273   4.090  -4.162 H22 A1LX7 61 
A1LX7 H23 H23 H 0 1 N N N N N N 85.888 104.061 96.835  9.455   5.075  -3.267 H23 A1LX7 62 
A1LX7 H24 H24 H 0 1 N N N N N N 86.761 102.012 94.736  7.965   5.062  -1.285 H24 A1LX7 63 
A1LX7 H25 H25 H 0 1 N N N N N N 87.542 103.599 95.049  7.134   5.741  -2.704 H25 A1LX7 64 
A1LX7 H26 H26 H 0 1 N N N N N N 87.852 101.039 96.443  6.065   3.544  -3.129 H26 A1LX7 65 
A1LX7 H27 H27 H 0 1 N N N N N N 88.871 102.518 96.503  6.897   2.865  -1.709 H27 A1LX7 66 
A1LX7 H28 H28 H 0 1 N N N N N N 87.011 103.509 98.008  5.757   4.516  -0.252 H28 A1LX7 67 
A1LX7 H29 H29 H 0 1 N N N N N N 86.418 101.820 98.162  4.925   5.195  -1.671 H29 A1LX7 68 
A1LX7 H30 H30 H 0 1 N N N N N N 88.993 101.366 98.729  3.856   2.998  -2.096 H30 A1LX7 69 
A1LX7 H31 H31 H 0 1 N N N N N N 88.931 103.096 99.209  4.688   2.319  -0.676 H31 A1LX7 70 
A1LX7 H32 H32 H 0 1 N N N N N N 87.718 100.699 100.477 3.549   3.970  0.781  H32 A1LX7 71 
A1LX7 H33 H33 H 0 1 N N N N N N 88.263 102.250 101.201 2.717   4.649  -0.638 H33 A1LX7 72 
A1LX7 H34 H34 H 0 1 N N N N N N 85.914 102.602 99.486  1.648   2.452  -1.063 H34 A1LX7 73 
A1LX7 H35 H35 H 0 1 N N N N N N 85.620 101.411 100.799 2.480   1.773  0.357  H35 A1LX7 74 
A1LX7 H36 H36 H 0 1 N N N N N N 88.298 102.109 103.408 -4.514  0.350  -0.954 H36 A1LX7 75 
A1LX7 H37 H37 H 0 1 N N N N N N 89.139 101.448 104.851 -4.942  2.076  -1.031 H37 A1LX7 76 
A1LX7 H38 H38 H 0 1 N N N N N N 83.720 102.250 109.026 1.677   -0.314 3.312  H38 A1LX7 77 
A1LX7 H39 H39 H 0 1 N N N N N N 85.593 103.272 110.244 1.771   -3.253 1.426  H39 A1LX7 78 
A1LX7 H40 H40 H 0 1 N N N N N N 86.053 107.206 111.040 4.575   -1.054 -0.678 H40 A1LX7 79 
A1LX7 H41 H41 H 0 1 N N N N N N 85.609 104.259 112.784 4.101   -4.130 1.223  H41 A1LX7 80 
A1LX7 H42 H42 H 0 1 N N N N N N 86.290 106.170 113.930 6.258   -3.862 0.232  H42 A1LX7 81 
A1LX7 H43 H43 H 0 1 N N N N N N 87.857 105.037 114.308 4.497   -5.874 -1.865 H43 A1LX7 82 
A1LX7 H44 H44 H 0 1 N N N N N N 87.375 102.667 111.801 2.237   -5.234 -0.022 H44 A1LX7 83 
A1LX7 H45 H45 H 0 1 N N N N N N 89.544 102.968 112.524 2.555   -6.056 -2.243 H45 A1LX7 84 
A1LX7 H46 H46 H 0 1 N N N N N N 88.205 104.777 109.750 1.737   -2.649 -1.566 H46 A1LX7 85 
A1LX7 H47 H47 H 0 1 N N N N N N 87.859 103.098 108.305 -0.134  -4.130 -1.461 H47 A1LX7 86 
# 
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 
A1LX7 C02 C01 SING N N 1  
A1LX7 C02 C03 SING N N 2  
A1LX7 C03 C04 SING N N 3  
A1LX7 C04 C05 SING N N 4  
A1LX7 C05 C06 SING N N 5  
A1LX7 C19 C20 SING N N 6  
A1LX7 C19 C18 SING N N 7  
A1LX7 C06 C07 SING N N 8  
A1LX7 C07 C08 SING N N 9  
A1LX7 C18 C17 SING N N 10 
A1LX7 O39 C08 DOUB N N 11 
A1LX7 C08 O09 SING N N 12 
A1LX7 C17 C16 SING N N 13 
A1LX7 O09 C10 SING N N 14 
A1LX7 C16 C15 SING N N 15 
A1LX7 C10 C11 SING N N 16 
A1LX7 C15 C14 SING N N 17 
A1LX7 C14 C13 SING N N 18 
A1LX7 C11 O12 SING N N 19 
A1LX7 C11 C22 SING N N 20 
A1LX7 O12 C13 SING N N 21 
A1LX7 C13 O21 DOUB N N 22 
A1LX7 C22 O23 SING N N 23 
A1LX7 O23 P24 SING N N 24 
A1LX7 O38 P24 DOUB N N 25 
A1LX7 P24 O26 SING N N 26 
A1LX7 P24 O25 SING N N 27 
A1LX7 O26 C27 SING N N 28 
A1LX7 O37 C36 SING N N 29 
A1LX7 C27 C36 SING N N 30 
A1LX7 C27 C28 SING N N 31 
A1LX7 C36 C34 SING N N 32 
A1LX7 O29 C28 SING N N 33 
A1LX7 C28 C30 SING N N 34 
A1LX7 C34 O35 SING N N 35 
A1LX7 C34 C32 SING N N 36 
A1LX7 C30 C32 SING N N 37 
A1LX7 C30 O31 SING N N 38 
A1LX7 C32 O33 SING N N 39 
A1LX7 C10 H1  SING N N 40 
A1LX7 C10 H2  SING N N 41 
A1LX7 C15 H3  SING N N 42 
A1LX7 C15 H4  SING N N 43 
A1LX7 C16 H5  SING N N 44 
A1LX7 C16 H6  SING N N 45 
A1LX7 C17 H7  SING N N 46 
A1LX7 C17 H8  SING N N 47 
A1LX7 C18 H9  SING N N 48 
A1LX7 C18 H10 SING N N 49 
A1LX7 C19 H11 SING N N 50 
A1LX7 C19 H12 SING N N 51 
A1LX7 C20 H13 SING N N 52 
A1LX7 C20 H14 SING N N 53 
A1LX7 C20 H15 SING N N 54 
A1LX7 C28 H16 SING N N 55 
A1LX7 C32 H17 SING N N 56 
A1LX7 C22 H18 SING N N 57 
A1LX7 C22 H19 SING N N 58 
A1LX7 C11 H20 SING N N 59 
A1LX7 C01 H21 SING N N 60 
A1LX7 C01 H22 SING N N 61 
A1LX7 C01 H23 SING N N 62 
A1LX7 C02 H24 SING N N 63 
A1LX7 C02 H25 SING N N 64 
A1LX7 C03 H26 SING N N 65 
A1LX7 C03 H27 SING N N 66 
A1LX7 C04 H28 SING N N 67 
A1LX7 C04 H29 SING N N 68 
A1LX7 C05 H30 SING N N 69 
A1LX7 C05 H31 SING N N 70 
A1LX7 C06 H32 SING N N 71 
A1LX7 C06 H33 SING N N 72 
A1LX7 C07 H34 SING N N 73 
A1LX7 C07 H35 SING N N 74 
A1LX7 C14 H36 SING N N 75 
A1LX7 C14 H37 SING N N 76 
A1LX7 O25 H38 SING N N 77 
A1LX7 C27 H39 SING N N 78 
A1LX7 O29 H40 SING N N 79 
A1LX7 C30 H41 SING N N 80 
A1LX7 O31 H42 SING N N 81 
A1LX7 O33 H43 SING N N 82 
A1LX7 C34 H44 SING N N 83 
A1LX7 O35 H45 SING N N 84 
A1LX7 C36 H46 SING N N 85 
A1LX7 O37 H47 SING N N 86 
# 
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 
A1LX7 InChI            InChI                1.06  "InChI=1S/C25H47O13P/c1-3-5-7-9-11-13-18(26)35-15-17(37-19(27)14-12-10-8-6-4-2)16-36-39(33,34)38-25-23(31)21(29)20(28)22(30)24(25)32/h17,20-25,28-32H,3-16H2,1-2H3,(H,33,34)/t17-,20-,21-,22+,23-,24-,25-/m1/s1" 
A1LX7 InChIKey         InChI                1.06  UPUKKDCTWWVPCJ-OZRWLNDDSA-N                                                                                                                                                                                      
A1LX7 SMILES_CANONICAL CACTVS               3.385 "CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC"                                                                                                                 
A1LX7 SMILES           CACTVS               3.385 "CCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCCCC"                                                                                                                          
A1LX7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC"                                                                                                                            
A1LX7 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCC"                                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1LX7 
_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-octanoyloxy-3-[oxidanyl-[(2~{R},3~{R},5~{S},6~{R})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propyl] octanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LX7 "Create component" 2024-02-12 PDBJ 
A1LX7 "Initial release"  2024-05-29 RCSB 
# 
