data_A1JI6
# 
_chem_comp.id                                    A1JI6 
_chem_comp.name                                  "[(2~{E},6~{E},10~{E},14~{E})-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenyl]sulfanyl-phosphonooxy-phosphinic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H44 O6 P2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-30 
_chem_comp.pdbx_modified_date                    2025-09-19 
_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                        534.626 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JI6 
_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        9RS2 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1JI6 C13 C1  C 0 1 N N N N N N 35.827 -20.369 -8.955  -3.614  3.286  0.308  C13 A1JI6 1  
A1JI6 C15 C2  C 0 1 N N N N N N 34.653 -20.380 -9.872  -2.143  2.978  0.428  C15 A1JI6 2  
A1JI6 C17 C3  C 0 1 N N N N N N 34.009 -22.693 -9.381  -0.141  2.185  -0.801 C17 A1JI6 3  
A1JI6 C20 C4  C 0 1 N N N N N N 33.314 -24.324 -11.292 -0.659  -0.106 -1.466 C20 A1JI6 4  
A1JI6 C21 C5  C 0 1 N N N N N N 33.778 -26.050 -8.591  2.223   0.133  0.198  C21 A1JI6 5  
A1JI6 C22 C6  C 0 1 N N N N N N 34.817 -25.635 -7.626  3.706   -0.131 0.176  C22 A1JI6 6  
A1JI6 C24 C7  C 0 1 N N N N N N 37.364 -25.257 -7.366  5.950   0.083  1.114  C24 A1JI6 7  
A1JI6 C26 C8  C 0 1 N N N N N N 37.543 -23.757 -7.425  6.749   1.102  0.299  C26 A1JI6 8  
A1JI6 C28 C9  C 0 1 N N N N N N 39.831 -22.694 -6.970  8.868   0.511  -0.759 C28 A1JI6 9  
A1JI6 O4  O1  O 0 1 N N N N N N 39.263 -15.788 -8.732  -9.306  -3.032 0.599  O4  A1JI6 10 
A1JI6 P1  P1  P 0 1 N N N N N N 39.841 -17.060 -8.248  -7.946  -2.917 -0.255 P1  A1JI6 11 
A1JI6 O3  O2  O 0 1 N N N N N N 40.161 -17.848 -9.433  -6.847  -3.588 0.475  O3  A1JI6 12 
A1JI6 O2  O3  O 0 1 N N N N N N 41.065 -16.748 -7.611  -8.150  -3.624 -1.687 O2  A1JI6 13 
A1JI6 O9  O4  O 0 1 N N N N N N 38.795 -17.880 -7.532  -7.578  -1.365 -0.471 O9  A1JI6 14 
A1JI6 P7  P2  P 0 1 N N N N N N 37.616 -17.392 -6.595  -6.879  -0.243 0.448  P7  A1JI6 15 
A1JI6 O6  O5  O 0 1 N N N N N N 38.193 -16.369 -5.638  -7.746  -0.031 1.788  O6  A1JI6 16 
A1JI6 O8  O6  O 0 1 N N N N N N 36.633 -16.799 -7.422  -5.513  -0.682 0.809  O8  A1JI6 17 
A1JI6 S10 S1  S 0 1 N N N N N N 36.902 -19.095 -5.449  -6.774  1.584  -0.622 S10 A1JI6 18 
A1JI6 C11 C10 C 0 1 N N N N N N 36.915 -20.394 -6.688  -5.971  2.703  0.558  C11 A1JI6 19 
A1JI6 C12 C11 C 0 1 N N N N N N 35.636 -20.369 -7.469  -4.502  2.380  0.636  C12 A1JI6 20 
A1JI6 C14 C12 C 0 1 N N N N N N 37.202 -20.387 -9.539  -4.062  4.637  -0.185 C14 A1JI6 21 
A1JI6 C16 C13 C 0 1 N N N N N N 34.563 -21.774 -10.439 -1.611  2.493  -0.922 C16 A1JI6 22 
A1JI6 C18 C14 C 0 1 N N N N N N 33.385 -23.977 -9.832  0.308   0.997  -1.120 C18 A1JI6 23 
A1JI6 C19 C15 C 0 1 N N N N N N 32.818 -24.920 -8.811  1.791   0.732  -1.142 C19 A1JI6 24 
A1JI6 C23 C16 C 0 1 N N N N N N 36.168 -25.633 -8.209  4.486   0.436  1.063  C23 A1JI6 25 
A1JI6 C25 C17 C 0 1 N N N N N N 36.321 -26.028 -9.659  3.918   1.440  2.033  C25 A1JI6 26 
A1JI6 C27 C18 C 0 1 N N N N N N 38.568 -23.314 -6.418  8.213   0.750  0.350  C27 A1JI6 27 
A1JI6 C29 C19 C 0 1 N N N N N N 40.046 -22.548 -8.466  8.125   0.406  -2.066 C29 A1JI6 28 
A1JI6 C30 C20 C 0 1 N N N N N N 40.902 -22.234 -6.025  10.365  0.341  -0.728 C30 A1JI6 29 
A1JI6 C31 C21 C 0 1 N N N N N N 41.756 -23.413 -5.665  10.708  -1.147 -0.635 C31 A1JI6 30 
A1JI6 C32 C22 C 0 1 N N N N N N 40.847 -24.481 -5.158  12.205  -1.317 -0.604 C32 A1JI6 31 
A1JI6 C33 C23 C 0 1 N N N N N N 40.891 -25.821 -5.848  12.776  -1.910 0.415  C33 A1JI6 32 
A1JI6 C34 C24 C 0 1 N N N N N N 39.999 -26.905 -5.347  11.966  -2.251 1.639  C34 A1JI6 33 
A1JI6 C35 C25 C 0 1 N N N N N N 41.830 -26.119 -7.001  14.243  -2.251 0.363  C35 A1JI6 34 
A1JI6 H2  H2  H 0 1 N N N N N N 34.797 -19.649 -10.682 -1.607  3.878  0.728  H2  A1JI6 35 
A1JI6 H3  H3  H 0 1 N N N N N N 33.735 -20.136 -9.317  -1.995  2.200  1.178  H3  A1JI6 36 
A1JI6 H4  H4  H 0 1 N N N N N N 34.060 -22.434 -8.334  0.543   2.944  -0.451 H4  A1JI6 37 
A1JI6 H5  H5  H 0 1 N N N N N N 32.823 -25.301 -11.414 -1.202  0.157  -2.374 H5  A1JI6 38 
A1JI6 H6  H6  H 0 1 N N N N N N 32.736 -23.554 -11.824 -0.110  -1.034 -1.627 H6  A1JI6 39 
A1JI6 H7  H7  H 0 1 N N N N N N 34.331 -24.371 -11.708 -1.366  -0.240 -0.646 H7  A1JI6 40 
A1JI6 H8  H8  H 0 1 N N N N N N 33.235 -26.920 -8.193  1.689   -0.802 0.367  H8  A1JI6 41 
A1JI6 H9  H9  H 0 1 N N N N N N 34.252 -26.319 -9.546  1.990   0.834  1.000  H9  A1JI6 42 
A1JI6 H10 H10 H 0 1 N N N N N N 34.607 -25.362 -6.602  4.127   -0.788 -0.571 H10 A1JI6 43 
A1JI6 H12 H12 H 0 1 N N N N N N 37.196 -25.570 -6.325  6.099   -0.913 0.697  H12 A1JI6 44 
A1JI6 H13 H13 H 0 1 N N N N N N 38.264 -25.753 -7.758  6.292   0.098  2.149  H13 A1JI6 45 
A1JI6 H14 H14 H 0 1 N N N N N N 37.877 -23.471 -8.433  6.407   1.087  -0.736 H14 A1JI6 46 
A1JI6 H15 H15 H 0 1 N N N N N N 36.583 -23.268 -7.205  6.600   2.098  0.716  H15 A1JI6 47 
A1JI6 H16 H16 H 0 1 N N N N N N 39.240 -15.791 -9.682  -10.071 -2.613 0.179  H16 A1JI6 48 
A1JI6 H17 H17 H 0 1 N N N N N N 41.784 -17.123 -8.105  -8.374  -4.563 -1.634 H17 A1JI6 49 
A1JI6 H18 H18 H 0 1 N N N N N N 37.777 -15.528 -5.785  -8.655  0.258  1.627  H18 A1JI6 50 
A1JI6 H19 H19 H 0 1 N N N N N N 37.020 -21.370 -6.192  -6.100  3.734  0.226  H19 A1JI6 51 
A1JI6 H20 H20 H 0 1 N N N N N N 37.763 -20.237 -7.371  -6.424  2.579  1.542  H20 A1JI6 52 
A1JI6 H21 H21 H 0 1 N N N N N N 34.662 -20.352 -7.002  -4.180  1.402  0.963  H21 A1JI6 53 
A1JI6 H23 H23 H 0 1 N N N N N N 37.945 -20.376 -8.728  -4.285  5.279  0.667  H23 A1JI6 54 
A1JI6 H24 H24 H 0 1 N N N N N N 37.332 -21.297 -10.143 -3.269  5.088  -0.782 H24 A1JI6 55 
A1JI6 H25 H25 H 0 1 N N N N N N 37.341 -19.501 -10.176 -4.957  4.522  -0.797 H25 A1JI6 56 
A1JI6 H26 H26 H 0 1 N N N N N N 33.898 -21.775 -11.315 -2.147  1.592  -1.221 H26 A1JI6 57 
A1JI6 H27 H27 H 0 1 N N N N N N 35.564 -22.117 -10.739 -1.759  3.270  -1.671 H27 A1JI6 58 
A1JI6 H28 H28 H 0 1 N N N N N N 32.659 -24.384 -7.864  2.325   1.668  -1.311 H28 A1JI6 59 
A1JI6 H29 H29 H 0 1 N N N N N N 31.858 -25.318 -9.172  2.024   0.032  -1.944 H29 A1JI6 60 
A1JI6 H31 H31 H 0 1 N N N N N N 37.382 -25.977 -9.943  3.508   0.918  2.898  H31 A1JI6 61 
A1JI6 H32 H32 H 0 1 N N N N N N 35.953 -27.055 -9.800  4.708   2.117  2.359  H32 A1JI6 62 
A1JI6 H33 H33 H 0 1 N N N N N N 35.739 -25.340 -10.290 3.129   2.011  1.544  H33 A1JI6 63 
A1JI6 H34 H34 H 0 1 N N N N N N 38.410 -23.433 -5.356  8.722   0.694  1.301  H34 A1JI6 64 
A1JI6 H35 H35 H 0 1 N N N N N N 41.022 -22.076 -8.652  7.692   1.374  -2.316 H35 A1JI6 65 
A1JI6 H36 H36 H 0 1 N N N N N N 40.023 -23.541 -8.938  8.815   0.102  -2.853 H36 A1JI6 66 
A1JI6 H37 H37 H 0 1 N N N N N N 39.248 -21.921 -8.891  7.330   -0.334 -1.973 H37 A1JI6 67 
A1JI6 H38 H38 H 0 1 N N N N N N 41.519 -21.463 -6.510  10.797  0.757  -1.638 H38 A1JI6 68 
A1JI6 H39 H39 H 0 1 N N N N N N 40.442 -21.818 -5.117  10.772  0.863  0.138  H39 A1JI6 69 
A1JI6 H40 H40 H 0 1 N N N N N N 42.298 -23.770 -6.553  10.276  -1.563 0.275  H40 A1JI6 70 
A1JI6 H41 H41 H 0 1 N N N N N N 42.477 -23.131 -4.884  10.301  -1.668 -1.501 H41 A1JI6 71 
A1JI6 H42 H42 H 0 1 N N N N N N 40.181 -24.301 -4.327  12.807  -0.949 -1.422 H42 A1JI6 72 
A1JI6 H43 H43 H 0 1 N N N N N N 39.388 -26.523 -4.516  11.473  -3.212 1.492  H43 A1JI6 73 
A1JI6 H44 H44 H 0 1 N N N N N N 39.340 -27.243 -6.161  12.624  -2.309 2.506  H44 A1JI6 74 
A1JI6 H45 H45 H 0 1 N N N N N N 40.610 -27.749 -4.995  11.215  -1.479 1.804  H45 A1JI6 75 
A1JI6 H46 H46 H 0 1 N N N N N N 42.412 -25.217 -7.243  14.369  -3.250 -0.055 H46 A1JI6 76 
A1JI6 H47 H47 H 0 1 N N N N N N 42.515 -26.931 -6.716  14.763  -1.526 -0.264 H47 A1JI6 77 
A1JI6 H48 H48 H 0 1 N N N N N N 41.245 -26.425 -7.881  14.658  -2.224 1.370  H48 A1JI6 78 
# 
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 
A1JI6 C20 C18 SING N N 1  
A1JI6 C16 C15 SING N N 2  
A1JI6 C16 C17 SING N N 3  
A1JI6 C15 C13 SING N N 4  
A1JI6 C18 C17 DOUB N E 5  
A1JI6 C18 C19 SING N N 6  
A1JI6 C25 C23 SING N N 7  
A1JI6 C14 C13 SING N N 8  
A1JI6 O3  P1  DOUB N N 9  
A1JI6 C13 C12 DOUB N E 10 
A1JI6 C19 C21 SING N N 11 
A1JI6 O4  P1  SING N N 12 
A1JI6 C21 C22 SING N N 13 
A1JI6 C29 C28 SING N N 14 
A1JI6 P1  O2  SING N N 15 
A1JI6 P1  O9  SING N N 16 
A1JI6 C23 C22 DOUB N E 17 
A1JI6 C23 C24 SING N N 18 
A1JI6 O9  P7  SING N N 19 
A1JI6 C12 C11 SING N N 20 
A1JI6 C26 C24 SING N N 21 
A1JI6 C26 C27 SING N N 22 
A1JI6 O8  P7  DOUB N N 23 
A1JI6 C35 C33 SING N N 24 
A1JI6 C28 C27 DOUB N E 25 
A1JI6 C28 C30 SING N N 26 
A1JI6 C11 S10 SING N N 27 
A1JI6 P7  O6  SING N N 28 
A1JI6 P7  S10 SING N N 29 
A1JI6 C30 C31 SING N N 30 
A1JI6 C33 C34 SING N N 31 
A1JI6 C33 C32 DOUB N N 32 
A1JI6 C31 C32 SING N N 33 
A1JI6 C15 H2  SING N N 34 
A1JI6 C15 H3  SING N N 35 
A1JI6 C17 H4  SING N N 36 
A1JI6 C20 H5  SING N N 37 
A1JI6 C20 H6  SING N N 38 
A1JI6 C20 H7  SING N N 39 
A1JI6 C21 H8  SING N N 40 
A1JI6 C21 H9  SING N N 41 
A1JI6 C22 H10 SING N N 42 
A1JI6 C24 H12 SING N N 43 
A1JI6 C24 H13 SING N N 44 
A1JI6 C26 H14 SING N N 45 
A1JI6 C26 H15 SING N N 46 
A1JI6 O4  H16 SING N N 47 
A1JI6 O2  H17 SING N N 48 
A1JI6 O6  H18 SING N N 49 
A1JI6 C11 H19 SING N N 50 
A1JI6 C11 H20 SING N N 51 
A1JI6 C12 H21 SING N N 52 
A1JI6 C14 H23 SING N N 53 
A1JI6 C14 H24 SING N N 54 
A1JI6 C14 H25 SING N N 55 
A1JI6 C16 H26 SING N N 56 
A1JI6 C16 H27 SING N N 57 
A1JI6 C19 H28 SING N N 58 
A1JI6 C19 H29 SING N N 59 
A1JI6 C25 H31 SING N N 60 
A1JI6 C25 H32 SING N N 61 
A1JI6 C25 H33 SING N N 62 
A1JI6 C27 H34 SING N N 63 
A1JI6 C29 H35 SING N N 64 
A1JI6 C29 H36 SING N N 65 
A1JI6 C29 H37 SING N N 66 
A1JI6 C30 H38 SING N N 67 
A1JI6 C30 H39 SING N N 68 
A1JI6 C31 H40 SING N N 69 
A1JI6 C31 H41 SING N N 70 
A1JI6 C32 H42 SING N N 71 
A1JI6 C34 H43 SING N N 72 
A1JI6 C34 H44 SING N N 73 
A1JI6 C34 H45 SING N N 74 
A1JI6 C35 H46 SING N N 75 
A1JI6 C35 H47 SING N N 76 
A1JI6 C35 H48 SING N N 77 
# 
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 
A1JI6 InChI            InChI                1.06  "InChI=1S/C25H44O6P2S/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-34-33(29,30)31-32(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/b22-13+,23-15+,24-17+,25-19+" 
A1JI6 InChIKey         InChI                1.06  GLTFGFJVZBHKFR-GIXZANJISA-N                                                                                                                                                                                           
A1JI6 SMILES_CANONICAL CACTVS               3.385 "CC(C)=CCCC(/C)=C/CC\C(C)=C\CCC(/C)=C/CC\C(C)=C\CS[P](O)(=O)O[P](O)(O)=O"                                                                                                                                             
A1JI6 SMILES           CACTVS               3.385 "CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCS[P](O)(=O)O[P](O)(O)=O"                                                                                                                                                     
A1JI6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CSP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)C"                                                                                                                                             
A1JI6 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCSP(=O)(O)OP(=O)(O)O)C)C)C)C)C"                                                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1JI6 
_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~{E},6~{E},10~{E},14~{E})-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenyl]sulfanyl-phosphonooxy-phosphinic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JI6 "Create component" 2025-06-30 PDBE 
A1JI6 "Initial release"  2025-09-24 RCSB 
# 
