data_A1EER
# 
_chem_comp.id                                    A1EER 
_chem_comp.name                                  "[(2R)-2-dodecanoyloxy-3-[oxidanyl-[(2R,3R,5S,6R)-2,3,5,6-tetrakis(oxidanyl)-4-phosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] dodecanoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H64 O16 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-30 
_chem_comp.pdbx_modified_date                    2025-10-10 
_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                        778.799 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EER 
_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        9JW6 
_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 
A1EER C01 C1  C 0 1 N N N N N N 135.193 135.225 120.974 -13.393 -3.834 -4.136 C01 A1EER 1   
A1EER C02 C2  C 0 1 N N N N N N 136.546 134.864 120.374 -12.325 -4.505 -3.270 C02 A1EER 2   
A1EER C03 C3  C 0 1 N N N N N N 137.593 134.602 121.449 -11.119 -3.574 -3.134 C03 A1EER 3   
A1EER C04 C4  C 0 1 N N N N N N 138.941 135.206 121.088 -10.051 -4.246 -2.268 C04 A1EER 4   
A1EER C05 C5  C 0 1 N N N N N N 139.287 136.370 122.005 -8.845  -3.314 -2.132 C05 A1EER 5   
A1EER C06 C6  C 0 1 N N N N N N 138.746 137.681 121.455 -7.777  -3.986 -1.266 C06 A1EER 6   
A1EER C07 C7  C 0 1 N N N N N N 139.709 138.818 121.752 -6.571  -3.055 -1.130 C07 A1EER 7   
A1EER C08 C8  C 0 1 N N N N N N 140.256 138.766 123.173 -5.503  -3.726 -0.264 C08 A1EER 8   
A1EER C09 C9  C 0 1 N N N N N N 140.330 140.165 123.776 -4.297  -2.795 -0.128 C09 A1EER 9   
A1EER C10 C10 C 0 1 N N N N N N 141.119 140.215 125.076 -3.230  -3.467 0.738  C10 A1EER 10  
A1EER C11 C11 C 0 1 N N N N N N 140.225 140.393 126.298 -2.023  -2.535 0.874  C11 A1EER 11  
A1EER C12 C12 C 0 1 N N N N N N 140.430 139.271 127.306 -0.972  -3.197 1.727  C12 A1EER 12  
A1EER C14 C13 C 0 1 N N N N N N 140.401 137.158 126.233 1.149   -3.258 2.813  C14 A1EER 13  
A1EER C15 C14 C 0 1 N N R N N N 139.692 136.278 127.245 2.391   -2.382 2.994  C15 A1EER 14  
A1EER C17 C15 C 0 1 N N N N N N 139.042 134.810 125.445 4.377   -2.029 1.726  C17 A1EER 15  
A1EER C18 C16 C 0 1 N N N N N N 137.526 134.813 125.233 5.125   -1.833 0.432  C18 A1EER 16  
A1EER C19 C17 C 0 1 N N N N N N 136.965 136.177 124.833 6.617   -1.663 0.727  C19 A1EER 17  
A1EER C20 C18 C 0 1 N N N N N N 135.720 136.591 125.611 7.377   -1.464 -0.586 C20 A1EER 18  
A1EER C21 C19 C 0 1 N N N N N N 136.022 137.194 126.978 8.868   -1.295 -0.292 C21 A1EER 19  
A1EER C22 C20 C 0 1 N N N N N N 136.244 138.698 126.894 9.628   -1.096 -1.605 C22 A1EER 20  
A1EER C23 C21 C 0 1 N N N N N N 135.653 139.272 125.614 11.120  -0.926 -1.310 C23 A1EER 21  
A1EER C24 C22 C 0 1 N N N N N N 136.478 140.405 125.018 11.880  -0.727 -2.623 C24 A1EER 22  
A1EER C25 C23 C 0 1 N N N N N N 136.494 140.332 123.496 13.372  -0.558 -2.329 C25 A1EER 23  
A1EER C26 C24 C 0 1 N N N N N N 137.149 141.560 122.876 14.131  -0.359 -3.642 C26 A1EER 24  
A1EER C27 C25 C 0 1 N N N N N N 137.378 141.384 121.379 15.623  -0.189 -3.347 C27 A1EER 25  
A1EER C28 C26 C 0 1 N N N N N N 138.666 142.049 120.907 16.383  0.010  -4.660 C28 A1EER 26  
A1EER C30 C27 C 0 1 N N N N N N 140.456 136.199 128.563 1.977   -1.020 3.555  C30 A1EER 27  
A1EER C35 C28 C 0 1 N N N N N N 138.661 138.135 131.613 -1.304  2.665  1.676  C35 A1EER 28  
A1EER C36 C29 C 0 1 N N R N N N 138.404 138.758 132.963 -2.818  2.452  1.646  C36 A1EER 29  
A1EER C38 C30 C 0 1 N N S N N N 138.390 140.269 132.840 -3.522  3.807  1.547  C38 A1EER 30  
A1EER C40 C31 C 0 1 N N N N N N 137.339 140.763 131.842 -3.081  4.517  0.265  C40 A1EER 31  
A1EER C46 C32 C 0 1 N N R N N N 137.350 140.000 130.511 -1.566  4.730  0.295  C46 A1EER 32  
A1EER C48 C33 C 0 1 N N R N N N 137.541 138.494 130.658 -0.863  3.375  0.395  C48 A1EER 33  
A1EER O13 O1  O 0 1 N N N N N N 141.124 138.123 126.934 0.182   -2.560 1.984  O13 A1EER 34  
A1EER O16 O2  O 0 1 N N N N N N 139.588 134.976 126.730 3.046   -2.199 1.711  O16 A1EER 35  
A1EER O29 O3  O 0 1 N N N N N N 139.749 134.637 124.512 4.975   -2.032 2.775  O29 A1EER 36  
A1EER O31 O4  O 0 1 N N N N N N 139.647 135.606 129.532 0.987   -0.436 2.705  O31 A1EER 37  
A1EER O33 O5  O 0 1 N N N N N N 141.176 136.889 131.115 1.389   2.020  3.126  O33 A1EER 38  
A1EER O34 O6  O 0 1 N N N N N N 138.714 136.756 131.782 -0.647  1.399  1.769  O34 A1EER 39  
A1EER O37 O7  O 0 1 N N N N N N 137.155 138.325 133.407 -3.165  1.651  0.515  O37 A1EER 40  
A1EER O39 O8  O 0 1 N N N N N N 138.113 140.797 134.105 -4.937  3.609  1.519  O39 A1EER 41  
A1EER O41 O9  O 0 1 N N N N N N 136.082 140.648 132.441 -3.427  3.717  -0.867 O41 A1EER 42  
A1EER O43 O10 O 0 1 N N N N N N 134.776 142.810 131.953 -3.909  5.503  -2.583 O43 A1EER 43  
A1EER O44 O11 O 0 1 N N N N N N 136.489 142.861 133.698 -4.475  3.123  -3.204 O44 A1EER 44  
A1EER O45 O12 O 0 1 N N N N N N 134.385 141.662 134.109 -5.890  4.448  -1.428 O45 A1EER 45  
A1EER O47 O13 O 0 1 N N N N N N 136.132 140.220 129.855 -1.155  5.393  -0.902 O47 A1EER 46  
A1EER O49 O14 O 0 1 N N N N N N 137.893 137.986 129.415 0.552   3.573  0.423  O49 A1EER 47  
A1EER O50 O15 O 0 1 N N N N N N 140.285 134.713 131.870 -0.531  0.937  4.355  O50 A1EER 48  
A1EER O51 O16 O 0 1 N N N N N N 140.031 139.377 128.410 -1.167  -4.300 2.180  O51 A1EER 49  
A1EER P32 P1  P 0 1 N N N N N N 139.984 135.973 131.098 0.323   1.002  2.992  P32 A1EER 50  
A1EER P42 P2  P 0 1 N N N N N N 135.414 142.018 133.063 -4.414  4.226  -2.032 P42 A1EER 51  
A1EER H1  H1  H 0 1 N N N N N N 134.469 135.405 120.166 -14.252 -4.497 -4.233 H1  A1EER 52  
A1EER H2  H2  H 0 1 N N N N N N 134.839 134.396 121.605 -13.706 -2.900 -3.668 H2  A1EER 53  
A1EER H3  H3  H 0 1 N N N N N N 135.294 136.134 121.585 -12.982 -3.625 -5.123 H3  A1EER 54  
A1EER H4  H4  H 0 1 N N N N N N 136.432 133.958 119.760 -12.737 -4.713 -2.282 H4  A1EER 55  
A1EER H5  H5  H 0 1 N N N N N N 136.887 135.696 119.741 -12.013 -5.439 -3.737 H5  A1EER 56  
A1EER H6  H6  H 0 1 N N N N N N 137.248 135.043 122.396 -10.708 -3.366 -4.122 H6  A1EER 57  
A1EER H7  H7  H 0 1 N N N N N N 137.712 133.515 121.572 -11.432 -2.640 -2.666 H7  A1EER 58  
A1EER H8  H8  H 0 1 N N N N N N 139.717 134.432 121.182 -10.463 -4.454 -1.280 H8  A1EER 59  
A1EER H9  H9  H 0 1 N N N N N N 138.906 135.566 120.049 -9.739  -5.179 -2.735 H9  A1EER 60  
A1EER H10 H10 H 0 1 N N N N N N 138.848 136.188 122.997 -8.434  -3.106 -3.119 H10 A1EER 61  
A1EER H11 H11 H 0 1 N N N N N N 140.381 136.443 122.096 -9.158  -2.381 -1.664 H11 A1EER 62  
A1EER H12 H12 H 0 1 N N N N N N 137.775 137.897 121.924 -8.189  -4.194 -0.278 H12 A1EER 63  
A1EER H13 H13 H 0 1 N N N N N N 138.616 137.591 120.366 -7.465  -4.919 -1.733 H13 A1EER 64  
A1EER H14 H14 H 0 1 N N N N N N 140.552 138.759 121.048 -6.160  -2.846 -2.117 H14 A1EER 65  
A1EER H15 H15 H 0 1 N N N N N N 139.181 139.773 121.612 -6.884  -2.121 -0.662 H15 A1EER 66  
A1EER H16 H16 H 0 1 N N N N N N 139.595 138.141 123.791 -5.915  -3.934 0.724  H16 A1EER 67  
A1EER H17 H17 H 0 1 N N N N N N 141.264 138.327 123.155 -5.191  -4.660 -0.731 H17 A1EER 68  
A1EER H18 H18 H 0 1 N N N N N N 140.812 140.835 123.048 -3.886  -2.587 -1.115 H18 A1EER 69  
A1EER H19 H19 H 0 1 N N N N N N 139.306 140.515 123.974 -4.610  -1.861 0.340  H19 A1EER 70  
A1EER H20 H20 H 0 1 N N N N N N 141.680 139.275 125.184 -3.641  -3.675 1.726  H20 A1EER 71  
A1EER H21 H21 H 0 1 N N N N N N 141.823 141.059 125.029 -2.917  -4.400 0.271  H21 A1EER 72  
A1EER H22 H22 H 0 1 N N N N N N 140.463 141.353 126.779 -1.612  -2.327 -0.113 H22 A1EER 73  
A1EER H23 H23 H 0 1 N N N N N N 139.174 140.396 125.975 -2.336  -1.602 1.342  H23 A1EER 74  
A1EER H24 H24 H 0 1 N N N N N N 139.662 137.646 125.580 1.432   -4.194 2.332  H24 A1EER 75  
A1EER H25 H25 H 0 1 N N N N N N 141.085 136.549 125.623 0.708   -3.468 3.787  H25 A1EER 76  
A1EER H26 H26 H 0 1 N N N N N N 138.693 136.695 127.440 3.079   -2.866 3.688  H26 A1EER 77  
A1EER H27 H27 H 0 1 N N N N N N 137.043 134.500 126.171 4.978   -2.703 -0.208 H27 A1EER 78  
A1EER H28 H28 H 0 1 N N N N N N 137.285 134.092 124.438 4.751   -0.942 -0.073 H28 A1EER 79  
A1EER H29 H29 H 0 1 N N N N N N 137.745 136.934 125.001 6.764   -0.794 1.367  H29 A1EER 80  
A1EER H30 H30 H 0 1 N N N N N N 136.709 136.145 123.764 6.991   -2.554 1.232  H30 A1EER 81  
A1EER H31 H31 H 0 1 N N N N N N 135.171 137.336 125.017 7.229   -2.334 -1.227 H31 A1EER 82  
A1EER H32 H32 H 0 1 N N N N N N 135.090 135.701 125.756 7.003   -0.574 -1.091 H32 A1EER 83  
A1EER H33 H33 H 0 1 N N N N N N 135.174 136.996 127.650 9.016   -0.425 0.349  H33 A1EER 84  
A1EER H34 H34 H 0 1 N N N N N N 136.929 136.722 127.383 9.243   -2.185 0.213  H34 A1EER 85  
A1EER H35 H35 H 0 1 N N N N N N 137.325 138.903 126.913 9.481   -1.966 -2.245 H35 A1EER 86  
A1EER H36 H36 H 0 1 N N N N N N 135.764 139.180 127.758 9.254   -0.205 -2.110 H36 A1EER 87  
A1EER H37 H37 H 0 1 N N N N N N 134.646 139.655 125.837 11.267  -0.056 -0.670 H37 A1EER 88  
A1EER H38 H38 H 0 1 N N N N N N 135.582 138.464 124.870 11.494  -1.817 -0.805 H38 A1EER 89  
A1EER H39 H39 H 0 1 N N N N N N 137.510 140.333 125.392 11.732  -1.597 -3.263 H39 A1EER 90  
A1EER H40 H40 H 0 1 N N N N N N 136.043 141.367 125.327 11.505  0.163  -3.128 H40 A1EER 91  
A1EER H41 H41 H 0 1 N N N N N N 135.458 140.259 123.132 13.519  0.312  -1.688 H41 A1EER 92  
A1EER H42 H42 H 0 1 N N N N N N 137.054 139.437 123.189 13.746  -1.448 -1.824 H42 A1EER 93  
A1EER H43 H43 H 0 1 N N N N N N 138.118 141.733 123.367 13.984  -1.229 -4.282 H43 A1EER 94  
A1EER H44 H44 H 0 1 N N N N N N 136.497 142.431 123.036 13.757  0.532  -4.147 H44 A1EER 95  
A1EER H45 H45 H 0 1 N N N N N N 136.531 141.830 120.837 15.770  0.680  -2.707 H45 A1EER 96  
A1EER H46 H46 H 0 1 N N N N N N 137.432 140.309 121.154 15.997  -1.080 -2.842 H46 A1EER 97  
A1EER H47 H47 H 0 1 N N N N N N 138.784 141.894 119.824 17.445  0.131  -4.450 H47 A1EER 98  
A1EER H48 H48 H 0 1 N N N N N N 138.621 143.127 121.120 16.236  -0.860 -5.300 H48 A1EER 99  
A1EER H49 H49 H 0 1 N N N N N N 139.522 141.606 121.436 16.008  0.900  -5.165 H49 A1EER 100 
A1EER H50 H50 H 0 1 N N N N N N 141.365 135.596 128.425 1.566   -1.149 4.556  H50 A1EER 101 
A1EER H51 H51 H 0 1 N N N N N N 140.734 137.213 128.887 2.848   -0.366 3.601  H51 A1EER 102 
A1EER H52 H52 H 0 1 N N N N N N 139.612 138.518 131.213 -1.039  3.276  2.539  H52 A1EER 103 
A1EER H53 H53 H 0 1 N N N N N N 139.198 138.457 133.662 -3.132  1.946  2.559  H53 A1EER 104 
A1EER H54 H54 H 0 1 N N N N N N 139.380 140.603 132.496 -3.257  4.418  2.410  H54 A1EER 105 
A1EER H55 H55 H 0 1 N N N N N N 137.550 141.821 131.626 -3.582  5.483  0.194  H55 A1EER 106 
A1EER H56 H56 H 0 1 N N N N N N 138.177 140.392 129.901 -1.302  5.341  1.158  H56 A1EER 107 
A1EER H57 H57 H 0 1 N N N N N N 136.602 138.046 131.016 -1.127  2.764  -0.468 H57 A1EER 108 
A1EER H58 H58 H 0 1 N N N N N N 136.971 138.706 134.258 -4.112  1.476  0.432  H58 A1EER 109 
A1EER H59 H59 H 0 1 N N N N N N 138.764 140.492 134.726 -5.286  3.162  2.302  H59 A1EER 110 
A1EER H60 H60 H 0 1 N N N N N N 136.530 143.704 133.262 -5.052  3.364  -3.941 H60 A1EER 111 
A1EER H61 H61 H 0 1 N N N N N N 133.539 142.011 133.854 -6.284  3.651  -1.049 H61 A1EER 112 
A1EER H62 H62 H 0 1 N N N N N N 135.991 141.154 129.752 -0.203  5.561  -0.951 H62 A1EER 113 
A1EER H63 H63 H 0 1 N N N N N N 138.634 138.472 129.072 0.902   4.019  -0.361 H63 A1EER 114 
A1EER H64 H64 H 0 1 N N N N N N 141.170 134.754 132.212 -1.249  0.289  4.339  H64 A1EER 115 
# 
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 
A1EER C02 C01 SING N N 1   
A1EER C02 C03 SING N N 2   
A1EER C28 C27 SING N N 3   
A1EER C04 C03 SING N N 4   
A1EER C04 C05 SING N N 5   
A1EER C27 C26 SING N N 6   
A1EER C06 C07 SING N N 7   
A1EER C06 C05 SING N N 8   
A1EER C07 C08 SING N N 9   
A1EER C26 C25 SING N N 10  
A1EER C08 C09 SING N N 11  
A1EER C25 C24 SING N N 12  
A1EER C09 C10 SING N N 13  
A1EER O29 C17 DOUB N N 14  
A1EER C19 C18 SING N N 15  
A1EER C19 C20 SING N N 16  
A1EER C24 C23 SING N N 17  
A1EER C10 C11 SING N N 18  
A1EER C18 C17 SING N N 19  
A1EER C17 O16 SING N N 20  
A1EER C20 C21 SING N N 21  
A1EER C23 C22 SING N N 22  
A1EER C14 O13 SING N N 23  
A1EER C14 C15 SING N N 24  
A1EER C11 C12 SING N N 25  
A1EER O16 C15 SING N N 26  
A1EER C22 C21 SING N N 27  
A1EER O13 C12 SING N N 28  
A1EER C15 C30 SING N N 29  
A1EER C12 O51 DOUB N N 30  
A1EER C30 O31 SING N N 31  
A1EER O49 C48 SING N N 32  
A1EER O31 P32 SING N N 33  
A1EER O47 C46 SING N N 34  
A1EER C46 C48 SING N N 35  
A1EER C46 C40 SING N N 36  
A1EER C48 C35 SING N N 37  
A1EER P32 O33 DOUB N N 38  
A1EER P32 O34 SING N N 39  
A1EER P32 O50 SING N N 40  
A1EER C35 O34 SING N N 41  
A1EER C35 C36 SING N N 42  
A1EER C40 O41 SING N N 43  
A1EER C40 C38 SING N N 44  
A1EER O43 P42 DOUB N N 45  
A1EER O41 P42 SING N N 46  
A1EER C38 C36 SING N N 47  
A1EER C38 O39 SING N N 48  
A1EER C36 O37 SING N N 49  
A1EER P42 O44 SING N N 50  
A1EER P42 O45 SING N N 51  
A1EER C01 H1  SING N N 52  
A1EER C01 H2  SING N N 53  
A1EER C01 H3  SING N N 54  
A1EER C02 H4  SING N N 55  
A1EER C02 H5  SING N N 56  
A1EER C03 H6  SING N N 57  
A1EER C03 H7  SING N N 58  
A1EER C04 H8  SING N N 59  
A1EER C04 H9  SING N N 60  
A1EER C05 H10 SING N N 61  
A1EER C05 H11 SING N N 62  
A1EER C06 H12 SING N N 63  
A1EER C06 H13 SING N N 64  
A1EER C07 H14 SING N N 65  
A1EER C07 H15 SING N N 66  
A1EER C08 H16 SING N N 67  
A1EER C08 H17 SING N N 68  
A1EER C09 H18 SING N N 69  
A1EER C09 H19 SING N N 70  
A1EER C10 H20 SING N N 71  
A1EER C10 H21 SING N N 72  
A1EER C11 H22 SING N N 73  
A1EER C11 H23 SING N N 74  
A1EER C14 H24 SING N N 75  
A1EER C14 H25 SING N N 76  
A1EER C15 H26 SING N N 77  
A1EER C18 H27 SING N N 78  
A1EER C18 H28 SING N N 79  
A1EER C19 H29 SING N N 80  
A1EER C19 H30 SING N N 81  
A1EER C20 H31 SING N N 82  
A1EER C20 H32 SING N N 83  
A1EER C21 H33 SING N N 84  
A1EER C21 H34 SING N N 85  
A1EER C22 H35 SING N N 86  
A1EER C22 H36 SING N N 87  
A1EER C23 H37 SING N N 88  
A1EER C23 H38 SING N N 89  
A1EER C24 H39 SING N N 90  
A1EER C24 H40 SING N N 91  
A1EER C25 H41 SING N N 92  
A1EER C25 H42 SING N N 93  
A1EER C26 H43 SING N N 94  
A1EER C26 H44 SING N N 95  
A1EER C27 H45 SING N N 96  
A1EER C27 H46 SING N N 97  
A1EER C28 H47 SING N N 98  
A1EER C28 H48 SING N N 99  
A1EER C28 H49 SING N N 100 
A1EER C30 H50 SING N N 101 
A1EER C30 H51 SING N N 102 
A1EER C35 H52 SING N N 103 
A1EER C36 H53 SING N N 104 
A1EER C38 H54 SING N N 105 
A1EER C40 H55 SING N N 106 
A1EER C46 H56 SING N N 107 
A1EER C48 H57 SING N N 108 
A1EER O37 H58 SING N N 109 
A1EER O39 H59 SING N N 110 
A1EER O44 H60 SING N N 111 
A1EER O45 H61 SING N N 112 
A1EER O47 H62 SING N N 113 
A1EER O49 H63 SING N N 114 
A1EER O50 H64 SING N N 115 
# 
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 
A1EER InChI            InChI                1.06  "InChI=1S/C33H64O16P2/c1-3-5-7-9-11-13-15-17-19-21-26(34)45-23-25(47-27(35)22-20-18-16-14-12-10-8-6-4-2)24-46-51(43,44)49-33-30(38)28(36)32(29(37)31(33)39)48-50(40,41)42/h25,28-33,36-39H,3-24H2,1-2H3,(H,43,44)(H2,40,41,42)/t25-,28-,29+,30-,31-,32-,33+/m1/s1" 
A1EER InChIKey         InChI                1.06  XDBDEBIYNKTSHI-LJPZONEXSA-N                                                                                                                                                                                                                                        
A1EER SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@H](O[P](O)(O)=O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCC"                                                                                                                                                 
A1EER SMILES           CACTVS               3.385 "CCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH]1O)OC(=O)CCCCCCCCCCC"                                                                                                                                                         
A1EER SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCCCCCC"                                                                                                                                                             
A1EER SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCCCCCC"                                                                                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1EER 
_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-dodecanoyloxy-3-[oxidanyl-[(2~{R},3~{R},5~{S},6~{R})-2,3,5,6-tetrakis(oxidanyl)-4-phosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] dodecanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EER "Create component" 2024-10-30 PDBC 
A1EER "Initial release"  2025-10-15 RCSB 
# 
