data_A1EL2
# 
_chem_comp.id                                    A1EL2 
_chem_comp.name                                  "(1~{R},2~{R})-3,3,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-4-ene-1,2-diol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C40 H56 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         Caloxanthin 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-13 
_chem_comp.pdbx_modified_date                    2025-12-05 
_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                        584.871 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EL2 
_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        9LTI 
_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 
A1EL2 C1  C1  C 0 1 N N N N N N 159.969 160.324 110.089 10.949  -1.213 1.875  C1  A1EL2 1  
A1EL2 C2  C2  C 0 1 N N N N N N 159.741 160.589 111.552 12.011  -0.823 0.880  C2  A1EL2 2  
A1EL2 C3  C3  C 0 1 N N N N N N 160.440 161.496 112.268 11.753  0.174  0.050  C3  A1EL2 3  
A1EL2 C4  C4  C 0 1 N N N N N N 160.183 161.752 113.745 12.723  0.670  -0.983 C4  A1EL2 4  
A1EL2 C5  C5  C 0 1 N N N N N N 159.328 160.647 114.365 13.817  -0.373 -1.221 C5  A1EL2 5  
A1EL2 C6  C6  C 0 1 N N R N N N 158.156 160.258 113.489 14.382  -0.806 0.138  C6  A1EL2 6  
A1EL2 C7  C7  C 0 1 N N N N N N 158.666 159.735 112.161 13.304  -1.585 0.890  C7  A1EL2 7  
A1EL2 C8  C8  C 0 1 N N N N N N 159.468 163.093 113.912 13.361  1.972  -0.496 C8  A1EL2 8  
A1EL2 C9  C9  C 0 1 N N N N N N 161.510 161.828 114.504 11.979  0.929  -2.294 C9  A1EL2 9  
A1EL2 C10 C10 C 0 1 N N N N N N 161.476 162.280 111.640 10.490  0.810  0.141  C10 A1EL2 10 
A1EL2 C11 C11 C 0 1 N N N N N N 162.757 161.885 111.392 9.351   0.084  -0.011 C11 A1EL2 11 
A1EL2 C12 C12 C 0 1 N N N N N N 163.802 162.622 110.836 8.098   0.701  0.148  C12 A1EL2 12 
A1EL2 C13 C13 C 0 1 N N N N N N 165.121 162.145 110.879 6.954   -0.028 -0.004 C13 A1EL2 13 
A1EL2 O1  O1  O 0 1 N N N N N N 157.371 159.262 114.137 15.527  -1.637 -0.062 O1  A1EL2 14 
A1EL2 C14 C14 C 0 1 N N N N N N 166.279 162.732 110.407 5.705   0.587  0.154  C14 A1EL2 15 
A1EL2 O2  O2  O 0 1 N N N N N N 184.660 164.177 104.427 -13.984 -0.995 0.225  O2  A1EL2 16 
A1EL2 C15 C15 C 0 1 N N N N N N 167.546 162.207 110.551 4.550   -0.148 0.000  C15 A1EL2 17 
A1EL2 O3  O3  O 0 1 N N N N N N 183.157 162.087 101.819 -12.720 2.343  -0.600 O3  A1EL2 18 
A1EL2 C16 C16 C 0 1 N N N N N N 168.766 162.688 110.057 3.303   0.466  0.159  C16 A1EL2 19 
A1EL2 C17 C17 C 0 1 N N N N N N 169.994 162.048 110.294 2.148   -0.270 0.004  C17 A1EL2 20 
A1EL2 C18 C18 C 0 1 N N N N N N 171.228 162.346 109.758 0.901   0.344  0.163  C18 A1EL2 21 
A1EL2 C19 C19 C 0 1 N N N N N N 172.472 161.751 109.897 -0.255  -0.393 0.009  C19 A1EL2 22 
A1EL2 C20 C20 C 0 1 N N N N N N 173.625 162.044 109.201 -1.502  0.221  0.167  C20 A1EL2 23 
A1EL2 C21 C21 C 0 1 N N N N N N 174.902 161.472 109.300 -2.657  -0.515 0.013  C21 A1EL2 24 
A1EL2 C22 C22 C 0 1 N N N N N N 175.155 160.458 110.351 -2.577  -1.981 -0.326 C22 A1EL2 25 
A1EL2 C23 C23 C 0 1 N N N N N N 175.944 161.820 108.426 -3.905  0.099  0.171  C23 A1EL2 26 
A1EL2 C24 C24 C 0 1 N N N N N N 177.254 161.386 108.396 -5.059  -0.636 0.017  C24 A1EL2 27 
A1EL2 C25 C25 C 0 1 N N N N N N 178.193 161.766 107.456 -6.308  -0.021 0.175  C25 A1EL2 28 
A1EL2 C26 C26 C 0 1 N N N N N N 179.544 161.401 107.365 -7.452  -0.750 0.023  C26 A1EL2 29 
A1EL2 C27 C27 C 0 1 N N N N N N 180.082 160.543 108.444 -7.372  -2.216 -0.316 C27 A1EL2 30 
A1EL2 C28 C28 C 0 1 N N N N N N 180.358 161.826 106.315 -8.705  -0.133 0.182  C28 A1EL2 31 
A1EL2 C29 C29 C 0 1 N N N N N N 181.640 161.429 106.045 -9.844  -0.859 0.030  C29 A1EL2 32 
A1EL2 C30 C30 C 0 1 N N N N N N 182.537 161.890 104.993 -11.108 -0.224 0.128  C30 A1EL2 33 
A1EL2 C31 C31 C 0 1 N N N N N N 183.476 161.037 104.536 -11.399 0.416  1.248  C31 A1EL2 34 
A1EL2 C32 C32 C 0 1 N N N N N N 184.598 161.478 103.644 -12.701 1.123  1.489  C32 A1EL2 35 
A1EL2 C33 C33 C 0 1 N N R N N N 184.147 162.578 102.721 -13.425 1.360  0.162  C33 A1EL2 36 
A1EL2 C34 C34 C 0 1 N N R N N N 183.617 163.722 103.560 -13.465 0.038  -0.614 C34 A1EL2 37 
A1EL2 C35 C35 C 0 1 N N N N N N 182.428 163.304 104.427 -12.038 -0.311 -1.047 C35 A1EL2 38 
A1EL2 C36 C36 C 0 1 N N N N N N 181.138 163.444 103.609 -11.585 0.663  -2.136 C36 A1EL2 39 
A1EL2 C37 C37 C 0 1 N N N N N N 182.344 164.315 105.578 -12.011 -1.737 -1.602 C37 A1EL2 40 
A1EL2 C38 C38 C 0 1 N N N N N N 183.507 159.572 104.879 -10.365 0.437  2.345  C38 A1EL2 41 
A1EL2 C39 C39 C 0 1 N N N N N N 168.762 163.929 109.245 3.222   1.932  0.497  C39 A1EL2 42 
A1EL2 C40 C40 C 0 1 N N N N N N 163.566 163.925 110.172 8.018   2.168  0.487  C40 A1EL2 43 
A1EL2 H1  H1  H 0 1 N N N N N N 160.766 160.984 109.716 11.345  -1.969 2.552  H1  A1EL2 44 
A1EL2 H2  H2  H 0 1 N N N N N N 160.266 159.274 109.949 10.648  -0.335 2.447  H2  A1EL2 45 
A1EL2 H3  H3  H 0 1 N N N N N N 159.041 160.520 109.532 10.085  -1.615 1.346  H3  A1EL2 46 
A1EL2 H4  H4  H 0 1 N N N N N N 158.943 161.001 115.333 13.394  -1.237 -1.734 H4  A1EL2 47 
A1EL2 H5  H5  H 0 1 N N N N N N 159.959 159.760 114.524 14.611  0.061  -1.829 H5  A1EL2 48 
A1EL2 H6  H6  H 0 1 N N N N N N 157.544 161.153 113.302 14.666  0.075  0.713  H6  A1EL2 49 
A1EL2 H7  H7  H 0 1 N N N N N N 157.821 159.686 111.459 13.623  -1.743 1.920  H7  A1EL2 50 
A1EL2 H8  H8  H 0 1 N N N N N N 159.071 158.725 112.318 13.158  -2.551 0.407  H8  A1EL2 51 
A1EL2 H9  H9  H 0 1 N N N N N N 159.282 163.279 114.980 13.888  1.791  0.441  H9  A1EL2 52 
A1EL2 H10 H10 H 0 1 N N N N N N 160.098 163.897 113.504 14.066  2.334  -1.245 H10 A1EL2 53 
A1EL2 H11 H11 H 0 1 N N N N N N 158.510 163.067 113.372 12.584  2.720  -0.337 H11 A1EL2 54 
A1EL2 H12 H12 H 0 1 N N N N N N 161.313 162.013 115.570 11.269  1.744  -2.154 H12 A1EL2 55 
A1EL2 H13 H13 H 0 1 N N N N N N 162.052 160.877 114.391 12.695  1.199  -3.071 H13 A1EL2 56 
A1EL2 H14 H14 H 0 1 N N N N N N 162.119 162.648 114.096 11.443  0.027  -2.592 H14 A1EL2 57 
A1EL2 H15 H15 H 0 1 N N N N N N 161.209 163.281 111.336 10.432  1.872  0.331  H15 A1EL2 58 
A1EL2 H16 H16 H 0 1 N N N N N N 162.994 160.866 111.662 9.409   -0.966 -0.254 H16 A1EL2 59 
A1EL2 H17 H17 H 0 1 N N N N N N 165.249 161.181 111.348 7.011   -1.078 -0.247 H17 A1EL2 60 
A1EL2 H18 H18 H 0 1 N N N N N N 157.056 159.598 114.968 15.936  -1.947 0.758  H18 A1EL2 61 
A1EL2 H19 H19 H 0 1 N N N N N N 166.185 163.673 109.886 5.647   1.638  0.397  H19 A1EL2 62 
A1EL2 H20 H20 H 0 1 N N N N N N 184.339 164.896 104.959 -14.880 -0.828 0.547  H20 A1EL2 63 
A1EL2 H21 H21 H 0 1 N N N N N N 167.607 161.295 111.127 4.608   -1.199 -0.243 H21 A1EL2 64 
A1EL2 H22 H22 H 0 1 N N N N N N 183.519 161.372 101.309 -12.657 3.205  -0.167 H22 A1EL2 65 
A1EL2 H24 H24 H 0 1 N N N N N N 169.967 161.217 110.984 2.205   -1.321 -0.238 H24 A1EL2 66 
A1EL2 H25 H25 H 0 1 N N N N N N 171.225 163.207 109.106 0.843   1.395  0.405  H25 A1EL2 67 
A1EL2 H26 H26 H 0 1 N N N N N N 172.547 160.967 110.636 -0.197  -1.443 -0.234 H26 A1EL2 68 
A1EL2 H27 H27 H 0 1 N N N N N N 173.531 162.833 108.469 -1.559  1.272  0.410  H27 A1EL2 69 
A1EL2 H29 H29 H 0 1 N N N N N N 174.240 160.306 110.942 -2.544  -2.565 0.593  H29 A1EL2 70 
A1EL2 H30 H30 H 0 1 N N N N N N 175.450 159.508 109.881 -3.453  -2.268 -0.908 H30 A1EL2 71 
A1EL2 H31 H31 H 0 1 N N N N N N 175.963 160.807 111.010 -1.676  -2.170 -0.909 H31 A1EL2 72 
A1EL2 H32 H32 H 0 1 N N N N N N 175.681 162.536 107.661 -3.962  1.150  0.414  H32 A1EL2 73 
A1EL2 H33 H33 H 0 1 N N N N N N 177.569 160.697 109.166 -5.001  -1.687 -0.226 H33 A1EL2 74 
A1EL2 H34 H34 H 0 1 N N N N N N 177.838 162.435 106.686 -6.366  1.030  0.418  H34 A1EL2 75 
A1EL2 H35 H35 H 0 1 N N N N N N 179.285 160.322 109.169 -7.339  -2.801 0.604  H35 A1EL2 76 
A1EL2 H36 H36 H 0 1 N N N N N N 180.456 159.603 108.013 -8.248  -2.503 -0.898 H36 A1EL2 77 
A1EL2 H37 H37 H 0 1 N N N N N N 180.905 161.066 108.953 -6.471  -2.406 -0.899 H37 A1EL2 78 
A1EL2 H38 H38 H 0 1 N N N N N N 179.928 162.550 105.639 -8.763  0.918  0.425  H38 A1EL2 79 
A1EL2 H39 H39 H 0 1 N N N N N N 182.041 160.671 106.701 -9.787  -1.920 -0.166 H39 A1EL2 80 
A1EL2 H40 H40 H 0 1 N N N N N N 184.940 160.622 103.044 -13.328 0.514  2.139  H40 A1EL2 81 
A1EL2 H41 H41 H 0 1 N N N N N N 185.429 161.846 104.264 -12.507 2.083  1.970  H41 A1EL2 82 
A1EL2 H42 H42 H 0 1 N N N N N N 185.018 162.937 102.153 -14.441 1.703  0.355  H42 A1EL2 83 
A1EL2 H43 H43 H 0 1 N N N N N N 183.299 164.536 102.893 -14.099 0.149  -1.493 H43 A1EL2 84 
A1EL2 H44 H44 H 0 1 N N N N N N 180.278 163.145 104.226 -11.387 1.638  -1.691 H44 A1EL2 85 
A1EL2 H45 H45 H 0 1 N N N N N N 181.016 164.491 103.293 -10.676 0.287  -2.605 H45 A1EL2 86 
A1EL2 H46 H46 H 0 1 N N N N N N 181.195 162.797 102.721 -12.369 0.758  -2.887 H46 A1EL2 87 
A1EL2 H47 H47 H 0 1 N N N N N N 181.499 164.056 106.233 -12.636 -1.791 -2.494 H47 A1EL2 88 
A1EL2 H48 H48 H 0 1 N N N N N N 183.279 164.289 106.157 -10.987 -2.007 -1.860 H48 A1EL2 89 
A1EL2 H49 H49 H 0 1 N N N N N N 182.194 165.325 105.169 -12.391 -2.427 -0.849 H49 A1EL2 90 
A1EL2 H50 H50 H 0 1 N N N N N N 182.656 159.330 105.533 -9.710  1.298  2.211  H50 A1EL2 91 
A1EL2 H51 H51 H 0 1 N N N N N N 183.441 158.978 103.956 -10.863 0.506  3.312  H51 A1EL2 92 
A1EL2 H52 H52 H 0 1 N N N N N N 184.447 159.337 105.399 -9.774  -0.478 2.304  H52 A1EL2 93 
A1EL2 H53 H53 H 0 1 N N N N N N 167.732 164.304 109.152 3.217   2.055  1.580  H53 A1EL2 94 
A1EL2 H54 H54 H 0 1 N N N N N N 169.386 164.690 109.736 4.085   2.450  0.078  H54 A1EL2 95 
A1EL2 H55 H55 H 0 1 N N N N N N 169.165 163.714 108.244 2.308   2.352  0.079  H55 A1EL2 96 
A1EL2 H56 H56 H 0 1 N N N N N N 162.494 164.170 110.214 8.012   2.290  1.570  H56 A1EL2 97 
A1EL2 H57 H57 H 0 1 N N N N N N 164.141 164.708 110.687 8.880   2.685  0.068  H57 A1EL2 98 
A1EL2 H58 H58 H 0 1 N N N N N N 163.887 163.865 109.122 7.103   2.588  0.069  H58 A1EL2 99 
# 
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 
A1EL2 O3  C33 SING N N 1   
A1EL2 C33 C34 SING N N 2   
A1EL2 C33 C32 SING N N 3   
A1EL2 C34 O2  SING N N 4   
A1EL2 C34 C35 SING N N 5   
A1EL2 C36 C35 SING N N 6   
A1EL2 C32 C31 SING N N 7   
A1EL2 C35 C30 SING N N 8   
A1EL2 C35 C37 SING N N 9   
A1EL2 C31 C38 SING N N 10  
A1EL2 C31 C30 DOUB N N 11  
A1EL2 C30 C29 SING N N 12  
A1EL2 C29 C28 DOUB N E 13  
A1EL2 C28 C26 SING N N 14  
A1EL2 C26 C25 DOUB N E 15  
A1EL2 C26 C27 SING N N 16  
A1EL2 C25 C24 SING N N 17  
A1EL2 C24 C23 DOUB N E 18  
A1EL2 C23 C21 SING N N 19  
A1EL2 C20 C21 DOUB N E 20  
A1EL2 C20 C19 SING N N 21  
A1EL2 C39 C16 SING N N 22  
A1EL2 C21 C22 SING N N 23  
A1EL2 C18 C19 DOUB N E 24  
A1EL2 C18 C17 SING N N 25  
A1EL2 C16 C17 DOUB N E 26  
A1EL2 C16 C15 SING N N 27  
A1EL2 C1  C2  SING N N 28  
A1EL2 C40 C12 SING N N 29  
A1EL2 C14 C15 DOUB N E 30  
A1EL2 C14 C13 SING N N 31  
A1EL2 C12 C13 DOUB N E 32  
A1EL2 C12 C11 SING N N 33  
A1EL2 C11 C10 DOUB N E 34  
A1EL2 C2  C7  SING N N 35  
A1EL2 C2  C3  DOUB N N 36  
A1EL2 C10 C3  SING N N 37  
A1EL2 C7  C6  SING N N 38  
A1EL2 C3  C4  SING N N 39  
A1EL2 C6  O1  SING N N 40  
A1EL2 C6  C5  SING N N 41  
A1EL2 C4  C8  SING N N 42  
A1EL2 C4  C5  SING N N 43  
A1EL2 C4  C9  SING N N 44  
A1EL2 C1  H1  SING N N 45  
A1EL2 C1  H2  SING N N 46  
A1EL2 C1  H3  SING N N 47  
A1EL2 C5  H4  SING N N 48  
A1EL2 C5  H5  SING N N 49  
A1EL2 C6  H6  SING N N 50  
A1EL2 C7  H7  SING N N 51  
A1EL2 C7  H8  SING N N 52  
A1EL2 C8  H9  SING N N 53  
A1EL2 C8  H10 SING N N 54  
A1EL2 C8  H11 SING N N 55  
A1EL2 C9  H12 SING N N 56  
A1EL2 C9  H13 SING N N 57  
A1EL2 C9  H14 SING N N 58  
A1EL2 C10 H15 SING N N 59  
A1EL2 C11 H16 SING N N 60  
A1EL2 C13 H17 SING N N 61  
A1EL2 O1  H18 SING N N 62  
A1EL2 C14 H19 SING N N 63  
A1EL2 O2  H20 SING N N 64  
A1EL2 C15 H21 SING N N 65  
A1EL2 O3  H22 SING N N 66  
A1EL2 C17 H24 SING N N 67  
A1EL2 C18 H25 SING N N 68  
A1EL2 C19 H26 SING N N 69  
A1EL2 C20 H27 SING N N 70  
A1EL2 C22 H29 SING N N 71  
A1EL2 C22 H30 SING N N 72  
A1EL2 C22 H31 SING N N 73  
A1EL2 C23 H32 SING N N 74  
A1EL2 C24 H33 SING N N 75  
A1EL2 C25 H34 SING N N 76  
A1EL2 C27 H35 SING N N 77  
A1EL2 C27 H36 SING N N 78  
A1EL2 C27 H37 SING N N 79  
A1EL2 C28 H38 SING N N 80  
A1EL2 C29 H39 SING N N 81  
A1EL2 C32 H40 SING N N 82  
A1EL2 C32 H41 SING N N 83  
A1EL2 C33 H42 SING N N 84  
A1EL2 C34 H43 SING N N 85  
A1EL2 C36 H44 SING N N 86  
A1EL2 C36 H45 SING N N 87  
A1EL2 C36 H46 SING N N 88  
A1EL2 C37 H47 SING N N 89  
A1EL2 C37 H48 SING N N 90  
A1EL2 C37 H49 SING N N 91  
A1EL2 C38 H50 SING N N 92  
A1EL2 C38 H51 SING N N 93  
A1EL2 C38 H52 SING N N 94  
A1EL2 C39 H53 SING N N 95  
A1EL2 C39 H54 SING N N 96  
A1EL2 C39 H55 SING N N 97  
A1EL2 C40 H56 SING N N 98  
A1EL2 C40 H57 SING N N 99  
A1EL2 C40 H58 SING N N 100 
# 
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 
A1EL2 InChI            InChI                1.06  "InChI=1S/C40H56O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)27-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)26-37(42)38(43)40(36,9)10/h11-24,34,37-38,41-43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37-,38+/m1/s1" 
A1EL2 InChIKey         InChI                1.06  PKHJWTKRKQNNJE-RJLXQHJHSA-N                                                                                                                                                                                                                                                 
A1EL2 SMILES_CANONICAL CACTVS               3.385 "CC(=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)[C@H](O)C1(C)C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](O)CC2(C)C"                                                                                                                                                                  
A1EL2 SMILES           CACTVS               3.385 "CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[CH](O)[CH](O)C1(C)C)C=CC=C(C)C=CC2=C(C)C[CH](O)CC2(C)C"                                                                                                                                                                                 
A1EL2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C[C@H]([C@@H](C2(C)C)O)O)C)/C)/C"                                                                                                                                                            
A1EL2 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(C(C2(C)C)O)O)C)C)C"                                                                                                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1EL2 
_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        "(1~{R},2~{R})-3,3,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-4-ene-1,2-diol" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1EL2 
_pdbx_chem_comp_synonyms.name         Caloxanthin 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EL2 "Create component" 2025-02-13 PDBC 
A1EL2 "Initial release"  2025-12-10 RCSB 
# 
