data_KXP
# 
_chem_comp.id                                    KXP 
_chem_comp.name                                  "(2S)-1-{[(R)-hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl icosa-5,8,11,14-tetraenoate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C47 H85 O19 P3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2019-01-23 
_chem_comp.pdbx_modified_date                    2019-02-15 
_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                        1047.088 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        6NR2 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
KXP C21  C21  C 0 1 N N N 125.659 112.073 162.415 -0.421  4.973  -2.639 C21  KXP 1   
KXP C22  C22  C 0 1 N N S 125.567 113.527 161.954 -1.857  4.474  -2.811 C22  KXP 2   
KXP C18  C18  C 0 1 N N N 126.364 110.767 164.229 1.647   4.260  -1.692 C18  KXP 3   
KXP C23  C23  C 0 1 N N N 126.297 113.775 160.635 -1.844  3.107  -3.497 C23  KXP 4   
KXP C29  C29  C 0 1 N N R 124.598 115.749 156.697 0.403   -1.463 -2.106 C29  KXP 5   
KXP C30  C30  C 0 1 N N R 125.710 114.734 156.381 -0.162  -2.144 -0.857 C30  KXP 6   
KXP C31  C31  C 0 1 N N S 125.698 114.306 154.905 0.157   -3.639 -0.903 C31  KXP 7   
KXP C32  C32  C 0 1 N N R 125.728 115.512 153.956 1.673   -3.836 -0.949 C32  KXP 8   
KXP C33  C33  C 0 1 N N R 124.615 116.523 154.272 2.238   -3.155 -2.198 C33  KXP 9   
KXP C34  C34  C 0 1 N N S 124.629 116.953 155.748 1.919   -1.660 -2.151 C34  KXP 10  
KXP C49  C49  C 0 1 N N N 123.500 113.983 162.961 -3.815  4.544  -1.455 C49  KXP 11  
KXP O20  O20  O 0 1 N N N 126.259 112.047 163.678 0.356   3.975  -1.926 O20  KXP 12  
KXP O24  O24  O 0 1 N N N 125.917 115.028 160.142 -1.014  2.210  -2.756 O24  KXP 13  
KXP O26  O26  O 0 1 N N N 124.197 113.778 158.679 -2.073  -0.006 -3.337 O26  KXP 14  
KXP O27  O27  O 0 1 N N N 123.402 115.612 160.127 0.018   0.639  -4.594 O27  KXP 15  
KXP O28  O28  O 0 1 N N N 124.762 116.205 158.016 0.105   -0.066 -2.063 O28  KXP 16  
KXP O35  O35  O 0 1 N N N 123.504 117.760 155.998 2.447   -1.024 -3.317 O35  KXP 17  
KXP O36  O36  O 0 1 N N N 124.789 117.658 153.467 3.655   -3.339 -2.240 O36  KXP 18  
KXP O38  O38  O 0 1 N N N 123.227 119.688 153.156 5.998   -4.000 -3.233 O38  KXP 19  
KXP O39  O39  O 0 1 N N N 122.264 117.424 152.991 3.956   -5.638 -3.481 O39  KXP 20  
KXP O40  O40  O 0 1 N N N 123.727 118.274 151.199 4.044   -3.447 -4.732 O40  KXP 21  
KXP O41  O41  O 0 1 N N N 125.567 115.056 152.637 1.971   -5.233 -0.992 O41  KXP 22  
KXP O43  O43  O 0 1 N N N 127.915 114.010 152.415 2.870   -7.560 -0.162 O43  KXP 23  
KXP O44  O44  O 0 1 N N N 127.519 116.234 151.428 4.350   -5.405 0.114  O44  KXP 24  
KXP O45  O45  O 0 1 N N N 126.528 114.230 150.389 2.245   -5.735 1.466  O45  KXP 25  
KXP O46  O46  O 0 1 N N N 126.824 113.502 154.656 -0.371  -4.275 0.262  O46  KXP 26  
KXP O47  O47  O 0 1 N N N 126.953 115.316 156.675 0.428   -1.566 0.309  O47  KXP 27  
KXP O48  O48  O 0 1 N N N 124.215 113.834 161.769 -2.487  4.356  -1.509 O48  KXP 28  
KXP O50  O50  O 0 1 N N N 123.764 113.308 163.898 -4.431  4.798  -2.463 O50  KXP 29  
KXP P25  P25  P 0 1 N N N 124.535 115.136 159.249 -0.770  0.679  -3.191 P25  KXP 30  
KXP P37  P37  P 0 1 N N N 123.474 118.274 152.686 4.405   -4.092 -3.450 P37  KXP 31  
KXP P42  P42  P 0 1 N N N 126.911 114.879 151.697 2.846   -5.978 0.136  P42  KXP 32  
KXP H211 H211 H 0 0 N N N 124.651 111.638 162.474 0.024   5.146  -3.620 H211 KXP 33  
KXP H212 H212 H 0 0 N N N 126.267 111.495 161.703 -0.424  5.904  -2.073 H212 KXP 34  
KXP H221 H221 H 0 0 N N N 126.007 114.172 162.729 -2.416  5.182  -3.423 H221 KXP 35  
KXP H231 H231 H 0 0 N N N 126.026 112.994 159.909 -2.859  2.712  -3.540 H231 KXP 36  
KXP H232 H232 H 0 0 N N N 127.384 113.758 160.804 -1.452  3.212  -4.509 H232 KXP 37  
KXP H291 H291 H 0 0 N N N 123.627 115.245 156.588 -0.048  -1.903 -2.995 H291 KXP 38  
KXP H301 H301 H 0 0 N N N 125.552 113.841 157.003 -1.243  -2.003 -0.825 H301 KXP 39  
KXP H311 H311 H 0 0 N N N 124.776 113.737 154.716 -0.294  -4.080 -1.793 H311 KXP 40  
KXP H321 H321 H 0 0 N N N 126.698 116.018 154.067 2.124   -3.395 -0.060 H321 KXP 41  
KXP H331 H331 H 0 0 N N N 123.645 116.050 154.058 1.788   -3.596 -3.087 H331 KXP 42  
KXP H341 H341 H 0 0 N N N 125.552 117.521 155.936 2.370   -1.219 -1.262 H341 KXP 43  
KXP H7   H7   H 0 1 N N N 122.713 114.958 160.138 0.883   1.071  -4.572 H7   KXP 44  
KXP H351 H351 H 0 0 N N N 123.504 118.031 156.909 2.282   -0.072 -3.355 H351 KXP 45  
KXP H8   H8   H 0 1 N N N 123.283 120.282 152.417 6.515   -4.434 -3.926 H8   KXP 46  
KXP H9   H9   H 0 1 N N N 121.915 117.067 152.183 4.162   -6.123 -2.671 H9   KXP 47  
KXP H10  H10  H 0 1 N N N 128.096 113.237 151.893 3.380   -8.073 0.479  H10  KXP 48  
KXP H11  H11  H 0 1 N N N 127.533 116.395 150.492 4.806   -5.530 -0.730 H11  KXP 49  
KXP H461 H461 H 0 0 N N N 126.814 112.752 155.239 -1.330  -4.190 0.357  H461 KXP 50  
KXP H471 H471 H 0 0 N N N 126.970 115.584 157.586 0.116   -1.950 1.139  H471 KXP 51  
KXP C1   C1   C 0 1 N N N ?       ?       ?       2.515   3.272  -0.957 C1   KXP 52  
KXP C2   C2   C 0 1 N N N ?       ?       ?       3.931   3.837  -0.824 C2   KXP 53  
KXP C4   C4   C 0 1 N N N ?       ?       ?       4.812   2.834  -0.077 C4   KXP 54  
KXP C5   C5   C 0 1 N N N ?       ?       ?       6.228   3.399  0.056  C5   KXP 55  
KXP C3   C3   C 0 1 N N N ?       ?       ?       7.110   2.396  0.802  C3   KXP 56  
KXP C6   C6   C 0 1 N N N ?       ?       ?       8.525   2.961  0.935  C6   KXP 57  
KXP C7   C7   C 0 1 N N N ?       ?       ?       9.407   1.958  1.681  C7   KXP 58  
KXP C8   C8   C 0 1 N N N ?       ?       ?       10.823  2.524  1.814  C8   KXP 59  
KXP C9   C9   C 0 1 N N N ?       ?       ?       11.704  1.521  2.561  C9   KXP 60  
KXP C10  C10  C 0 1 N N N ?       ?       ?       13.120  2.086  2.694  C10  KXP 61  
KXP C11  C11  C 0 1 N N N ?       ?       ?       14.002  1.083  3.440  C11  KXP 62  
KXP C12  C12  C 0 1 N N N ?       ?       ?       15.417  1.648  3.573  C12  KXP 63  
KXP C13  C13  C 0 1 N N N ?       ?       ?       16.299  0.645  4.319  C13  KXP 64  
KXP C14  C14  C 0 1 N N N ?       ?       ?       17.714  1.210  4.452  C14  KXP 65  
KXP C15  C15  C 0 1 N N N ?       ?       ?       18.596  0.207  5.199  C15  KXP 66  
KXP H3   H3   H 0 1 N N N ?       ?       ?       2.101   3.092  0.035  H3   KXP 67  
KXP H12  H12  H 0 1 N N N ?       ?       ?       2.549   2.334  -1.512 H12  KXP 68  
KXP H13  H13  H 0 1 N N N ?       ?       ?       4.345   4.017  -1.816 H13  KXP 69  
KXP H14  H14  H 0 1 N N N ?       ?       ?       3.897   4.775  -0.269 H14  KXP 70  
KXP H15  H15  H 0 1 N N N ?       ?       ?       4.398   2.654  0.915  H15  KXP 71  
KXP H16  H16  H 0 1 N N N ?       ?       ?       4.846   1.896  -0.632 H16  KXP 72  
KXP H17  H17  H 0 1 N N N ?       ?       ?       6.642   3.579  -0.937 H17  KXP 73  
KXP H18  H18  H 0 1 N N N ?       ?       ?       6.194   4.337  0.611  H18  KXP 74  
KXP H19  H19  H 0 1 N N N ?       ?       ?       6.696   2.216  1.794  H19  KXP 75  
KXP H20  H20  H 0 1 N N N ?       ?       ?       7.144   1.459  0.247  H20  KXP 76  
KXP H21  H21  H 0 1 N N N ?       ?       ?       8.939   3.141  -0.057 H21  KXP 77  
KXP H22  H22  H 0 1 N N N ?       ?       ?       8.491   3.899  1.490  H22  KXP 78  
KXP H23  H23  H 0 1 N N N ?       ?       ?       8.993   1.778  2.673  H23  KXP 79  
KXP H24  H24  H 0 1 N N N ?       ?       ?       9.441   1.021  1.126  H24  KXP 80  
KXP H25  H25  H 0 1 N N N ?       ?       ?       11.237  2.704  0.822  H25  KXP 81  
KXP H26  H26  H 0 1 N N N ?       ?       ?       10.789  3.461  2.369  H26  KXP 82  
KXP H27  H27  H 0 1 N N N ?       ?       ?       11.290  1.341  3.553  H27  KXP 83  
KXP H28  H28  H 0 1 N N N ?       ?       ?       11.738  0.583  2.006  H28  KXP 84  
KXP H29  H29  H 0 1 N N N ?       ?       ?       13.534  2.266  1.701  H29  KXP 85  
KXP H30  H30  H 0 1 N N N ?       ?       ?       13.086  3.023  3.249  H30  KXP 86  
KXP H31  H31  H 0 1 N N N ?       ?       ?       13.588  0.903  4.432  H31  KXP 87  
KXP H32  H32  H 0 1 N N N ?       ?       ?       14.035  0.145  2.885  H32  KXP 88  
KXP H33  H33  H 0 1 N N N ?       ?       ?       15.831  1.828  2.581  H33  KXP 89  
KXP H34  H34  H 0 1 N N N ?       ?       ?       15.383  2.586  4.128  H34  KXP 90  
KXP H35  H35  H 0 1 N N N ?       ?       ?       15.885  0.465  5.312  H35  KXP 91  
KXP H36  H36  H 0 1 N N N ?       ?       ?       16.333  -0.292 3.764  H36  KXP 92  
KXP H37  H37  H 0 1 N N N ?       ?       ?       18.128  1.390  3.460  H37  KXP 93  
KXP H38  H38  H 0 1 N N N ?       ?       ?       17.681  2.148  5.007  H38  KXP 94  
KXP H39  H39  H 0 1 N N N ?       ?       ?       18.182  0.027  6.191  H39  KXP 95  
KXP H40  H40  H 0 1 N N N ?       ?       ?       18.630  -0.730 4.644  H40  KXP 96  
KXP O1   O1   O 0 1 N N N ?       ?       ?       2.112   5.308  -2.071 O1   KXP 97  
KXP C16  C16  C 0 1 N N N ?       ?       ?       20.012  0.773  5.332  C16  KXP 98  
KXP C19  C19  C 0 1 N N N ?       ?       ?       20.893  -0.230 6.078  C19  KXP 99  
KXP C17  C17  C 0 1 N N N ?       ?       ?       -4.539  4.437  -0.137 C17  KXP 100 
KXP C20  C20  C 0 1 N N N ?       ?       ?       -6.032  4.693  -0.353 C20  KXP 101 
KXP C24  C24  C 0 1 N N N ?       ?       ?       -6.766  4.584  0.985  C24  KXP 102 
KXP C25  C25  C 0 1 N N N ?       ?       ?       -8.237  4.836  0.772  C25  KXP 103 
KXP C26  C26  C 0 1 N N N ?       ?       ?       -9.117  3.950  1.169  C26  KXP 104 
KXP C27  C27  C 0 1 N N N ?       ?       ?       -10.587 4.202  0.956  C27  KXP 105 
KXP C28  C28  C 0 1 N N N ?       ?       ?       -11.191 3.047  0.199  C28  KXP 106 
KXP C35  C35  C 0 1 N N N ?       ?       ?       -12.223 2.409  0.691  C35  KXP 107 
KXP C36  C36  C 0 1 N N N ?       ?       ?       -12.826 1.254  -0.066 C36  KXP 108 
KXP C37  C37  C 0 1 N N N ?       ?       ?       -12.865 0.037  0.822  C37  KXP 109 
KXP C38  C38  C 0 1 N N N ?       ?       ?       -13.997 -0.590 1.025  C38  KXP 110 
KXP C39  C39  C 0 1 N N N ?       ?       ?       -14.036 -1.808 1.912  C39  KXP 111 
KXP C40  C40  C 0 1 N N N ?       ?       ?       -15.061 -1.605 2.998  C40  KXP 112 
KXP C41  C41  C 0 1 N N N ?       ?       ?       -16.019 -2.482 3.166  C41  KXP 113 
KXP C42  C42  C 0 1 N N N ?       ?       ?       -17.044 -2.279 4.252  C42  KXP 114 
KXP C43  C43  C 0 1 N N N ?       ?       ?       -18.447 -2.314 3.642  C43  KXP 115 
KXP C44  C44  C 0 1 N N N ?       ?       ?       -19.488 -2.108 4.745  C44  KXP 116 
KXP C45  C45  C 0 1 N N N ?       ?       ?       -20.891 -2.143 4.135  C45  KXP 117 
KXP C46  C46  C 0 1 N N N ?       ?       ?       -21.931 -1.938 5.237  C46  KXP 118 
KXP H1   H1   H 0 1 N N N ?       ?       ?       20.426  0.952  4.339  H1   KXP 119 
KXP H2   H2   H 0 1 N N N ?       ?       ?       19.978  1.710  5.887  H2   KXP 120 
KXP H4   H4   H 0 1 N N N ?       ?       ?       20.479  -0.410 7.070  H4   KXP 121 
KXP H5   H5   H 0 1 N N N ?       ?       ?       20.927  -1.168 5.523  H5   KXP 122 
KXP H6   H6   H 0 1 N N N ?       ?       ?       21.902  0.172  6.173  H6   KXP 123 
KXP H41  H41  H 0 1 N N N ?       ?       ?       -4.397  3.438  0.275  H41  KXP 124 
KXP H42  H42  H 0 1 N N N ?       ?       ?       -4.140  5.177  0.557  H42  KXP 125 
KXP H43  H43  H 0 1 N N N ?       ?       ?       -6.174  5.692  -0.766 H43  KXP 126 
KXP H44  H44  H 0 1 N N N ?       ?       ?       -6.430  3.953  -1.047 H44  KXP 127 
KXP H45  H45  H 0 1 N N N ?       ?       ?       -6.624  3.585  1.397  H45  KXP 128 
KXP H46  H46  H 0 1 N N N ?       ?       ?       -6.368  5.324  1.679  H46  KXP 129 
KXP H47  H47  H 0 1 N N N ?       ?       ?       -8.565  5.747  0.293  H47  KXP 130 
KXP H49  H49  H 0 1 N N N ?       ?       ?       -8.788  3.040  1.648  H49  KXP 131 
KXP H51  H51  H 0 1 N N N ?       ?       ?       -11.082 4.301  1.922  H51  KXP 132 
KXP H52  H52  H 0 1 N N N ?       ?       ?       -10.720 5.120  0.384  H52  KXP 133 
KXP H53  H53  H 0 1 N N N ?       ?       ?       -10.771 2.745  -0.749 H53  KXP 134 
KXP H55  H55  H 0 1 N N N ?       ?       ?       -12.642 2.711  1.640  H55  KXP 135 
KXP H57  H57  H 0 1 N N N ?       ?       ?       -13.840 1.511  -0.374 H57  KXP 136 
KXP H58  H58  H 0 1 N N N ?       ?       ?       -12.221 1.041  -0.947 H58  KXP 137 
KXP H59  H59  H 0 1 N N N ?       ?       ?       -11.959 -0.319 1.291  H59  KXP 138 
KXP H61  H61  H 0 1 N N N ?       ?       ?       -14.903 -0.235 0.556  H61  KXP 139 
KXP H63  H63  H 0 1 N N N ?       ?       ?       -14.303 -2.682 1.319  H63  KXP 140 
KXP H64  H64  H 0 1 N N N ?       ?       ?       -13.055 -1.960 2.363  H64  KXP 141 
KXP H65  H65  H 0 1 N N N ?       ?       ?       -15.005 -0.737 3.638  H65  KXP 142 
KXP H67  H67  H 0 1 N N N ?       ?       ?       -16.075 -3.350 2.526  H67  KXP 143 
KXP H69  H69  H 0 1 N N N ?       ?       ?       -16.951 -3.073 4.993  H69  KXP 144 
KXP H70  H70  H 0 1 N N N ?       ?       ?       -16.880 -1.314 4.731  H70  KXP 145 
KXP H71  H71  H 0 1 N N N ?       ?       ?       -18.541 -1.520 2.901  H71  KXP 146 
KXP H72  H72  H 0 1 N N N ?       ?       ?       -18.611 -3.280 3.163  H72  KXP 147 
KXP H73  H73  H 0 1 N N N ?       ?       ?       -19.394 -2.902 5.486  H73  KXP 148 
KXP H74  H74  H 0 1 N N N ?       ?       ?       -19.324 -1.143 5.224  H74  KXP 149 
KXP H75  H75  H 0 1 N N N ?       ?       ?       -20.985 -1.349 3.394  H75  KXP 150 
KXP H76  H76  H 0 1 N N N ?       ?       ?       -21.055 -3.109 3.656  H76  KXP 151 
KXP H77  H77  H 0 1 N N N ?       ?       ?       -21.837 -2.731 5.978  H77  KXP 152 
KXP H78  H78  H 0 1 N N N ?       ?       ?       -21.767 -0.972 5.716  H78  KXP 153 
KXP H79  H79  H 0 1 N N N ?       ?       ?       -22.931 -1.962 4.803  H79  KXP 154 
# 
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 
KXP O45 P42  DOUB N N 1   
KXP O40 P37  DOUB N N 2   
KXP O44 P42  SING N N 3   
KXP P42 O43  SING N N 4   
KXP P42 O41  SING N N 5   
KXP O41 C32  SING N N 6   
KXP P37 O39  SING N N 7   
KXP P37 O38  SING N N 8   
KXP P37 O36  SING N N 9   
KXP O36 C33  SING N N 10  
KXP C32 C33  SING N N 11  
KXP C32 C31  SING N N 12  
KXP C33 C34  SING N N 13  
KXP O46 C31  SING N N 14  
KXP C31 C30  SING N N 15  
KXP C34 O35  SING N N 16  
KXP C34 C29  SING N N 17  
KXP C30 O47  SING N N 18  
KXP C30 C29  SING N N 19  
KXP C29 O28  SING N N 20  
KXP O28 P25  SING N N 21  
KXP O26 P25  DOUB N N 22  
KXP P25 O27  SING N N 23  
KXP P25 O24  SING N N 24  
KXP O24 C23  SING N N 25  
KXP C23 C22  SING N N 26  
KXP O48 C22  SING N N 27  
KXP O48 C49  SING N N 28  
KXP C22 C21  SING N N 29  
KXP C21 O20  SING N N 30  
KXP C49 O50  DOUB N N 31  
KXP O20 C18  SING N N 32  
KXP C21 H211 SING N N 33  
KXP C21 H212 SING N N 34  
KXP C22 H221 SING N N 35  
KXP C23 H231 SING N N 36  
KXP C23 H232 SING N N 37  
KXP C29 H291 SING N N 38  
KXP C30 H301 SING N N 39  
KXP C31 H311 SING N N 40  
KXP C32 H321 SING N N 41  
KXP C33 H331 SING N N 42  
KXP C34 H341 SING N N 43  
KXP O27 H7   SING N N 44  
KXP O35 H351 SING N N 45  
KXP O38 H8   SING N N 46  
KXP O39 H9   SING N N 47  
KXP O43 H10  SING N N 48  
KXP O44 H11  SING N N 49  
KXP O46 H461 SING N N 50  
KXP O47 H471 SING N N 51  
KXP C18 C1   SING N N 52  
KXP C1  C2   SING N N 53  
KXP C2  C4   SING N N 54  
KXP C4  C5   SING N N 55  
KXP C5  C3   SING N N 56  
KXP C3  C6   SING N N 57  
KXP C6  C7   SING N N 58  
KXP C7  C8   SING N N 59  
KXP C8  C9   SING N N 60  
KXP C9  C10  SING N N 61  
KXP C10 C11  SING N N 62  
KXP C11 C12  SING N N 63  
KXP C12 C13  SING N N 64  
KXP C13 C14  SING N N 65  
KXP C14 C15  SING N N 66  
KXP C1  H3   SING N N 67  
KXP C1  H12  SING N N 68  
KXP C2  H13  SING N N 69  
KXP C2  H14  SING N N 70  
KXP C4  H15  SING N N 71  
KXP C4  H16  SING N N 72  
KXP C5  H17  SING N N 73  
KXP C5  H18  SING N N 74  
KXP C3  H19  SING N N 75  
KXP C3  H20  SING N N 76  
KXP C6  H21  SING N N 77  
KXP C6  H22  SING N N 78  
KXP C7  H23  SING N N 79  
KXP C7  H24  SING N N 80  
KXP C8  H25  SING N N 81  
KXP C8  H26  SING N N 82  
KXP C9  H27  SING N N 83  
KXP C9  H28  SING N N 84  
KXP C10 H29  SING N N 85  
KXP C10 H30  SING N N 86  
KXP C11 H31  SING N N 87  
KXP C11 H32  SING N N 88  
KXP C12 H33  SING N N 89  
KXP C12 H34  SING N N 90  
KXP C13 H35  SING N N 91  
KXP C13 H36  SING N N 92  
KXP C14 H37  SING N N 93  
KXP C14 H38  SING N N 94  
KXP C15 H39  SING N N 95  
KXP C15 H40  SING N N 96  
KXP C18 O1   DOUB N N 97  
KXP C15 C16  SING N N 98  
KXP C16 C19  SING N N 99  
KXP C49 C17  SING N N 100 
KXP C17 C20  SING N N 101 
KXP C20 C24  SING N N 102 
KXP C24 C25  SING N N 103 
KXP C25 C26  DOUB N N 104 
KXP C26 C27  SING N N 105 
KXP C27 C28  SING N N 106 
KXP C28 C35  DOUB N N 107 
KXP C35 C36  SING N N 108 
KXP C36 C37  SING N N 109 
KXP C37 C38  DOUB N N 110 
KXP C38 C39  SING N N 111 
KXP C39 C40  SING N N 112 
KXP C40 C41  DOUB N N 113 
KXP C41 C42  SING N N 114 
KXP C42 C43  SING N N 115 
KXP C43 C44  SING N N 116 
KXP C44 C45  SING N N 117 
KXP C45 C46  SING N N 118 
KXP C16 H1   SING N N 119 
KXP C16 H2   SING N N 120 
KXP C19 H4   SING N N 121 
KXP C19 H5   SING N N 122 
KXP C19 H6   SING N N 123 
KXP C17 H41  SING N N 124 
KXP C17 H42  SING N N 125 
KXP C20 H43  SING N N 126 
KXP C20 H44  SING N N 127 
KXP C24 H45  SING N N 128 
KXP C24 H46  SING N N 129 
KXP C25 H47  SING N N 130 
KXP C26 H49  SING N N 131 
KXP C27 H51  SING N N 132 
KXP C27 H52  SING N N 133 
KXP C28 H53  SING N N 134 
KXP C35 H55  SING N N 135 
KXP C36 H57  SING N N 136 
KXP C36 H58  SING N N 137 
KXP C37 H59  SING N N 138 
KXP C38 H61  SING N N 139 
KXP C39 H63  SING N N 140 
KXP C39 H64  SING N N 141 
KXP C40 H65  SING N N 142 
KXP C41 H67  SING N N 143 
KXP C42 H69  SING N N 144 
KXP C42 H70  SING N N 145 
KXP C43 H71  SING N N 146 
KXP C43 H72  SING N N 147 
KXP C44 H73  SING N N 148 
KXP C44 H74  SING N N 149 
KXP C45 H75  SING N N 150 
KXP C45 H76  SING N N 151 
KXP C46 H77  SING N N 152 
KXP C46 H78  SING N N 153 
KXP C46 H79  SING N N 154 
# 
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 
KXP SMILES           ACDLabs              12.01 "C(OC(CCCCCCCCCCCCCCCCC)=O)C(COP(=O)(O)OC1C(O)C(C(C(C1O)OP(O)(O)=O)OP(O)(O)=O)O)OC(=O)CCC\C=C\C\C=C\C\C=C\C\C=C\CCCCC" 
KXP InChI            InChI                1.03  
;InChI=1S/C47H85O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h11,13,17,19,22,24,28,30,39,42-47,50-52H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/t39-,42+,43-,44-,45+,46+,47+/m0/s1
;
KXP InChIKey         InChI                1.03  CNWINRVXAYPOMW-AUBJPSKUSA-N 
KXP SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCCCCCCCCC(=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[P](O)(O)=O)[C@H]1O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC" 
KXP SMILES           CACTVS               3.385 "CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC" 
KXP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC" 
KXP SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC" 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
KXP "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-1-{[(R)-hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl icosa-5,8,11,14-tetraenoate"                    
KXP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(2~{S})-1-octadecanoyloxy-3-[oxidanyl-[(1~{R},2~{R},3~{S},4~{R},5~{R},6~{S})-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] icosa-5,8,11,14-tetraenoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
KXP "Create component" 2019-01-23 RCSB 
KXP "Initial release"  2019-02-20 RCSB 
# 
