data_8JY
#

_chem_comp.id                                   8JY
_chem_comp.name                                 "[2-[[(2~{R})-2-hexanoyloxy-3-[(~{E})-hex-3-enoxy]propoxy]-oxidanyl-phosphoryl]oxy-3,4,5,6-tetrakis(oxidanyl)phenyl] (2~{E},4~{E})-hepta-2,4-dienoate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C28 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                    2021-12-20
_chem_comp.pdbx_modified_date                   2022-02-11
_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                       622.639
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    8JY
_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       7W72
_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.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
8JY  C20  C1   C  0  1  N  N  N  146.701  163.722  189.364   3.526  -2.345  -0.869  C20  8JY   1  
8JY  C21  C2   C  0  1  N  N  N  147.932  161.530  192.098   3.000   0.516   0.418  C21  8JY   2  
8JY  C22  C3   C  0  1  N  N  N  148.418  162.261  193.384   3.029   2.007   0.197  C22  8JY   3  
8JY  C17  C4   C  0  1  N  N  N  147.150  161.171  188.816   1.037  -2.331  -0.656  C17  8JY   4  
8JY  C18  C5   C  0  1  N  N  R  147.443  162.374  189.853   2.338  -1.701  -0.154  C18  8JY   5  
8JY  C01  C6   C  0  1  Y  N  N  147.348  158.623  184.117  -4.560  -2.596   1.253  C01  8JY   6  
8JY  C02  C7   C  0  1  Y  N  N  147.061  158.863  182.775  -5.912  -2.823   1.029  C02  8JY   7  
8JY  C03  C8   C  0  1  Y  N  N  146.002  159.744  182.424  -6.596  -2.067   0.086  C03  8JY   8  
8JY  C04  C9   C  0  1  Y  N  N  145.243  160.369  183.435  -5.929  -1.083  -0.633  C04  8JY   9  
8JY  C05  C10  C  0  1  Y  N  N  145.504  160.160  184.819  -4.576  -0.856  -0.408  C05  8JY  10  
8JY  C06  C11  C  0  1  Y  N  N  146.574  159.268  185.187  -3.893  -1.609   0.539  C06  8JY  11  
8JY  C23  C12  C  0  1  N  N  N  147.481  162.240  194.649   3.864   2.669   1.295  C23  8JY  12  
8JY  C24  C13  C  0  1  N  N  N  146.989  163.644  195.193   3.893   4.182   1.070  C24  8JY  13  
8JY  C25  C14  C  0  1  N  N  N  147.149  163.900  196.739   4.728   4.845   2.168  C25  8JY  14  
8JY  C26  C15  C  0  1  N  N  N  148.576  163.657  197.310   4.758   6.358   1.943  C26  8JY  15  
8JY  C29  C16  C  0  1  N  N  N  145.513  164.751  191.250   5.922  -2.382  -0.920  C29  8JY  16  
8JY  C30  C17  C  0  1  N  N  N  145.613  166.291  190.834   7.160  -1.775  -0.255  C30  8JY  17  
8JY  C31  C18  C  0  1  N  N  N  146.027  167.247  192.012   8.420  -2.355  -0.899  C31  8JY  18  
8JY  C32  C19  C  0  1  N  N  N  145.605  166.758  193.455   9.658  -1.747  -0.235  C32  8JY  19  
8JY  C33  C20  C  0  1  N  N  N  145.786  167.783  194.618  10.919  -2.327  -0.879  C33  8JY  20  
8JY  C34  C21  C  0  1  N  N  N  145.635  169.266  194.216  12.156  -1.720  -0.215  C34  8JY  21  
8JY  C35  C22  C  0  1  N  N  N  144.426  162.166  185.900  -3.904   1.342  -0.585  C35  8JY  22  
8JY  C36  C23  C  0  1  N  N  N  143.995  162.981  187.170  -3.198   2.460  -1.307  C36  8JY  23  
8JY  C38  C24  C  0  1  N  N  N  142.551  163.647  187.124  -3.327   3.752  -0.497  C38  8JY  24  
8JY  C39  C25  C  0  1  N  N  N  142.164  164.574  188.338  -2.611   4.887  -1.231  C39  8JY  25  
8JY  C40  C26  C  0  1  N  N  N  141.961  166.093  187.999  -2.739   6.179  -0.421  C40  8JY  26  
8JY  C41  C27  C  0  1  N  N  N  141.174  166.932  189.060  -2.023   7.314  -1.155  C41  8JY  27  
8JY  C42  C28  C  0  1  N  N  N  140.400  168.154  188.491  -2.152   8.606  -0.345  C42  8JY  28  
8JY  O07  O1   O  0  1  N  N  N  146.863  159.018  186.483  -2.570  -1.383   0.764  O07  8JY  29  
8JY  O08  O2   O  0  1  N  N  N  148.388  157.762  184.490  -3.890  -3.338   2.178  O08  8JY  30  
8JY  O09  O3   O  0  1  N  N  N  147.831  158.228  181.785  -6.567  -3.787   1.733  O09  8JY  31  
8JY  O10  O4   O  0  1  N  N  N  145.735  159.967  181.070  -7.922  -2.290  -0.135  O10  8JY  32  
8JY  O11  O5   O  0  1  N  N  N  144.200  161.234  183.085  -6.599  -0.342  -1.558  O11  8JY  33  
8JY  O12  O6   O  0  1  N  N  N  144.712  160.798  185.842  -3.922   0.108  -1.112  O12  8JY  34  
8JY  O14  O7   O  0  1  N  N  N  148.264  160.322  188.683  -0.064  -1.813   0.094  O14  8JY  35  
8JY  O15  O8   O  0  1  N  N  N  148.737  157.891  187.817  -1.761  -3.818   0.190  O15  8JY  36  
8JY  O16  O9   O  0  1  N  N  N  149.398  159.892  186.315  -1.931  -2.036  -1.589  O16  8JY  37  
8JY  O19  O10  O  0  1  N  N  N  147.025  162.001  191.197   2.322  -0.275  -0.429  O19  8JY  38  
8JY  O27  O11  O  0  1  N  N  N  148.402  160.419  191.820   3.586   0.034   1.358  O27  8JY  39  
8JY  O28  O12  O  0  1  N  N  N  145.472  163.877  190.091   4.745  -1.841  -0.318  O28  8JY  40  
8JY  O37  O13  O  0  1  N  N  N  144.516  162.788  184.842  -4.455   1.556   0.474  O37  8JY  41  
8JY  P13  P1   P  0  1  N  N  N  148.464  159.266  187.308  -1.589  -2.258  -0.167  P13  8JY  42  
8JY  H1   H1   H  0  1  N  N  N  147.352  164.589  189.553   3.487  -3.427  -0.736  H1   8JY  43  
8JY  H2   H2   H  0  1  N  N  N  146.485  163.653  188.288   3.483  -2.108  -1.932  H2   8JY  44  
8JY  H3   H3   H  0  1  N  N  N  149.374  161.803  193.678   3.473   2.221  -0.776  H3   8JY  45  
8JY  H4   H4   H  0  1  N  N  N  148.583  163.315  193.118   2.013   2.398   0.226  H4   8JY  46  
8JY  H5   H5   H  0  1  N  N  N  146.907  161.599  187.832   0.902  -2.093  -1.711  H5   8JY  47  
8JY  H6   H6   H  0  1  N  N  N  146.295  160.584  189.182   1.085  -3.412  -0.530  H6   8JY  48  
8JY  H7   H7   H  0  1  N  N  N  148.526  162.567  189.843   2.429  -1.862   0.920  H7   8JY  49  
8JY  H8   H8   H  0  1  N  N  N  146.588  161.650  194.393   3.420   2.455   2.267  H8   8JY  50  
8JY  H9   H9   H  0  1  N  N  N  148.029  161.741  195.462   4.880   2.277   1.265  H9   8JY  51  
8JY  H10  H10  H  0  1  N  N  N  147.558  164.424  194.666   4.337   4.396   0.097  H10  8JY  52  
8JY  H11  H11  H  0  1  N  N  N  145.921  163.741  194.948   2.877   4.574   1.099  H11  8JY  53  
8JY  H12  H12  H  0  1  N  N  N  146.876  164.947  196.940   4.284   4.631   3.140  H12  8JY  54  
8JY  H13  H13  H  0  1  N  N  N  146.453  163.232  197.268   5.744   4.453   2.138  H13  8JY  55  
8JY  H14  H14  H  0  1  N  N  N  148.579  163.863  198.391   3.741   6.750   1.973  H14  8JY  56  
8JY  H15  H15  H  0  1  N  N  N  148.867  162.611  197.135   5.352   6.830   2.725  H15  8JY  57  
8JY  H16  H16  H  0  1  N  N  N  149.291  164.326  196.808   5.201   6.572   0.970  H16  8JY  58  
8JY  H17  H17  H  0  1  N  N  N  144.597  164.601  191.841   5.928  -2.146  -1.984  H17  8JY  59  
8JY  H18  H18  H  0  1  N  N  N  146.390  164.490  191.861   5.933  -3.464  -0.788  H18  8JY  60  
8JY  H19  H19  H  0  1  N  N  N  146.361  166.385  190.033   7.149  -0.693  -0.387  H19  8JY  61  
8JY  H20  H20  H  0  1  N  N  N  144.631  166.612  190.457   7.153  -2.012   0.809  H20  8JY  62  
8JY  H21  H21  H  0  1  N  N  N  147.122  167.353  191.995   8.431  -3.437  -0.767  H21  8JY  63  
8JY  H22  H22  H  0  1  N  N  N  144.541  166.481  193.416   9.647  -0.666  -0.367  H22  8JY  64  
8JY  H23  H23  H  0  1  N  N  N  145.033  167.561  195.388  10.930  -3.409  -0.747  H23  8JY  65  
8JY  H24  H24  H  0  1  N  N  N  146.793  167.645  195.039  10.925  -2.091  -1.943  H24  8JY  66  
8JY  H25  H25  H  0  1  N  N  N  145.780  169.903  195.101  12.145  -0.638  -0.347  H25  8JY  67  
8JY  H26  H26  H  0  1  N  N  N  146.389  169.518  193.456  12.150  -1.956   0.850  H26  8JY  68  
8JY  H27  H27  H  0  1  N  N  N  144.629  169.434  193.804  13.054  -2.133  -0.673  H27  8JY  69  
8JY  H28  H28  H  0  1  N  N  N  144.022  162.298  188.032  -2.144   2.208  -1.425  H28  8JY  70  
8JY  H29  H29  H  0  1  N  N  N  142.492  164.254  186.208  -4.381   4.003  -0.380  H29  8JY  71  
8JY  H30  H30  H  0  1  N  N  N  141.224  164.195  188.766  -1.557   4.636  -1.349  H30  8JY  72  
8JY  H31  H31  H  0  1  N  N  N  142.956  166.548  187.881  -3.793   6.430  -0.303  H31  8JY  73  
8JY  H32  H32  H  0  1  N  N  N  140.448  166.267  189.550  -0.969   7.063  -1.273  H32  8JY  74  
8JY  H33  H33  H  0  1  N  N  N  141.894  167.301  189.805  -2.475   7.455  -2.137  H33  8JY  75  
8JY  H34  H34  H  0  1  N  N  N  139.883  168.675  189.310  -1.641   9.415  -0.868  H34  8JY  76  
8JY  H35  H35  H  0  1  N  N  N  141.108  168.843  188.007  -3.206   8.858  -0.227  H35  8JY  77  
8JY  H36  H36  H  0  1  N  N  N  139.662  167.809  187.753  -1.700   8.466   0.637  H36  8JY  78  
8JY  H37  H37  H  0  1  N  N  N  148.943  158.194  185.129  -3.902  -2.962   3.068  H37  8JY  79  
8JY  H38  H38  H  0  1  N  N  N  148.488  157.680  182.197  -6.959  -3.473   2.559  H38  8JY  80  
8JY  H39  H39  H  0  1  N  N  N  145.008  160.572  180.986  -8.508  -1.762   0.424  H39  8JY  81  
8JY  H40  H40  H  0  1  N  N  N  144.165  161.955  183.703  -6.996   0.465  -1.202  H40  8JY  82  
8JY  H41  H41  H  0  1  N  N  N  149.531  157.557  187.417  -1.553  -4.037   1.109  H41  8JY  83  
8JY  H42  H42  H  0  1  N  N  N  146.207  165.869  193.696   9.652  -1.984   0.829  H42  8JY  84  
8JY  H43  H43  H  0  1  N  N  N  145.560  168.227  191.835   8.427  -2.118  -1.963  H43  8JY  85  
8JY  H45  H45  H  0  1  N  N  N  141.414  166.155  187.047  -2.287   6.039   0.561  H45  8JY  86  
8JY  H44  H44  H  0  1  N  N  N  142.965  164.500  189.088  -3.063   5.027  -2.213  H44  8JY  87  
8JY  H46  H46  H  0  1  N  N  N  141.810  162.835  187.074  -2.875   3.611   0.484  H46  8JY  88  
8JY  H47  H47  H  0  1  N  N  N  144.731  163.786  187.317  -3.650   2.600  -2.289  H47  8JY  89  
#   #
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
8JY  O10  C03  SING  N  N   1  
8JY  O09  C02  SING  N  N   2  
8JY  C03  C02  DOUB  Y  N   3  
8JY  C03  C04  SING  Y  N   4  
8JY  C02  C01  SING  Y  N   5  
8JY  O11  C04  SING  N  N   6  
8JY  C04  C05  DOUB  Y  N   7  
8JY  C01  O08  SING  N  N   8  
8JY  C01  C06  DOUB  Y  N   9  
8JY  C05  C06  SING  Y  N  10  
8JY  C05  O12  SING  N  N  11  
8JY  O37  C35  DOUB  N  N  12  
8JY  C06  O07  SING  N  N  13  
8JY  O12  C35  SING  N  N  14  
8JY  C35  C36  SING  N  N  15  
8JY  O16  P13  DOUB  N  N  16  
8JY  O07  P13  SING  N  N  17  
8JY  C38  C36  SING  N  N  18  
8JY  C38  C39  SING  N  N  19  
8JY  P13  O15  SING  N  N  20  
8JY  P13  O14  SING  N  N  21  
8JY  C40  C39  SING  N  N  22  
8JY  C40  C41  SING  N  N  23  
8JY  C42  C41  SING  N  N  24  
8JY  O14  C17  SING  N  N  25  
8JY  C17  C18  SING  N  N  26  
8JY  C20  C18  SING  N  N  27  
8JY  C20  O28  SING  N  N  28  
8JY  C18  O19  SING  N  N  29  
8JY  O28  C29  SING  N  N  30  
8JY  C30  C29  SING  N  N  31  
8JY  C30  C31  SING  N  N  32  
8JY  O19  C21  SING  N  N  33  
8JY  O27  C21  DOUB  N  N  34  
8JY  C31  C32  SING  N  N  35  
8JY  C21  C22  SING  N  N  36  
8JY  C22  C23  SING  N  N  37  
8JY  C32  C33  SING  N  N  38  
8JY  C34  C33  SING  N  N  39  
8JY  C23  C24  SING  N  N  40  
8JY  C24  C25  SING  N  N  41  
8JY  C25  C26  SING  N  N  42  
8JY  C20  H1   SING  N  N  43  
8JY  C20  H2   SING  N  N  44  
8JY  C22  H3   SING  N  N  45  
8JY  C22  H4   SING  N  N  46  
8JY  C17  H5   SING  N  N  47  
8JY  C17  H6   SING  N  N  48  
8JY  C18  H7   SING  N  N  49  
8JY  C23  H8   SING  N  N  50  
8JY  C23  H9   SING  N  N  51  
8JY  C24  H10  SING  N  N  52  
8JY  C24  H11  SING  N  N  53  
8JY  C25  H12  SING  N  N  54  
8JY  C25  H13  SING  N  N  55  
8JY  C26  H14  SING  N  N  56  
8JY  C26  H15  SING  N  N  57  
8JY  C26  H16  SING  N  N  58  
8JY  C29  H17  SING  N  N  59  
8JY  C29  H18  SING  N  N  60  
8JY  C30  H19  SING  N  N  61  
8JY  C30  H20  SING  N  N  62  
8JY  C31  H21  SING  N  N  63  
8JY  C32  H22  SING  N  N  64  
8JY  C33  H23  SING  N  N  65  
8JY  C33  H24  SING  N  N  66  
8JY  C34  H25  SING  N  N  67  
8JY  C34  H26  SING  N  N  68  
8JY  C34  H27  SING  N  N  69  
8JY  C36  H28  SING  N  N  70  
8JY  C38  H29  SING  N  N  71  
8JY  C39  H30  SING  N  N  72  
8JY  C40  H31  SING  N  N  73  
8JY  C41  H32  SING  N  N  74  
8JY  C41  H33  SING  N  N  75  
8JY  C42  H34  SING  N  N  76  
8JY  C42  H35  SING  N  N  77  
8JY  C42  H36  SING  N  N  78  
8JY  O08  H37  SING  N  N  79  
8JY  O09  H38  SING  N  N  80  
8JY  O10  H39  SING  N  N  81  
8JY  O11  H40  SING  N  N  82  
8JY  O15  H41  SING  N  N  83  
8JY  C32  H42  SING  N  N  84  
8JY  C31  H43  SING  N  N  85  
8JY  C40  H45  SING  N  N  86  
8JY  C39  H44  SING  N  N  87  
8JY  C38  H46  SING  N  N  88  
8JY  C36  H47  SING  N  N  89  
#   #
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
8JY  InChI             InChI                 1.03   "InChI=1S/C28H47O13P/c1-4-7-10-13-16-22(30)40-27-25(33)23(31)24(32)26(34)28(27)41-42(35,36)38-19-20(18-37-17-14-11-8-5-2)39-21(29)15-12-9-6-3/h20,31-34H,4-19H2,1-3H3,(H,35,36)/t20-/m1/s1"  
8JY  InChIKey          InChI                 1.03   JZBYPPGRAPDSFI-HXUWFJFHSA-N  
8JY  SMILES_CANONICAL  CACTVS                3.385  "CCCCCCOC[C@H](CO[P](O)(=O)Oc1c(O)c(O)c(O)c(O)c1OC(=O)CCCCCC)OC(=O)CCCCC"  
8JY  SMILES            CACTVS                3.385  "CCCCCCOC[CH](CO[P](O)(=O)Oc1c(O)c(O)c(O)c(O)c1OC(=O)CCCCCC)OC(=O)CCCCC"  
8JY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCCCCCC(=O)Oc1c(c(c(c(c1OP(=O)(O)OC[C@@H](COCCCCCC)OC(=O)CCCCC)O)O)O)O"  
8JY  SMILES            "OpenEye OEToolkits"  2.0.7  "CCCCCCC(=O)Oc1c(c(c(c(c1OP(=O)(O)OCC(COCCCCCC)OC(=O)CCCCC)O)O)O)O"  
#
_pdbx_chem_comp_identifier.comp_id          8JY
_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-[[(2~{R})-2-hexanoyloxy-3-hexoxy-propoxy]-oxidanyl-phosphoryl]oxy-3,4,5,6-tetrakis(oxidanyl)phenyl] heptanoate"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
8JY  "Create component"  2021-12-20  PDBJ  
8JY  "Initial release"   2022-02-16  RCSB  
##
