data_EUJ
# 
_chem_comp.id                                    EUJ 
_chem_comp.name                                  "(2R)-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dioctanoate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H49 O19 P3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-02-01 
_chem_comp.pdbx_modified_date                    2018-03-29 
_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                        746.566 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EUJ 
_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        6C9A 
_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 
EUJ C1  C1  C 0 1 N N N 107.216 146.674 142.056 -3.653 0.450  0.241  C1  EUJ 1  
EUJ C2  C2  C 0 1 N N R 106.154 145.581 142.036 -4.268 -0.907 0.587  C2  EUJ 2  
EUJ C3  C3  C 0 1 N N R 106.611 144.365 142.828 -5.791 -0.773 0.664  C3  EUJ 3  
EUJ C4  C4  C 0 1 N N N 106.883 144.781 144.265 -6.329 -0.299 -0.688 C4  EUJ 4  
EUJ C5  C5  C 0 1 N N S 107.916 145.899 144.347 -5.714 1.058  -1.035 C5  EUJ 5  
EUJ C6  C6  C 0 1 N N R 107.486 147.089 143.498 -4.192 0.924  -1.111 C6  EUJ 6  
EUJ O1  O1  O 0 1 N N N 106.701 147.786 141.382 -2.232 0.325  0.170  O1  EUJ 7  
EUJ O2  O2  O 0 1 N N N 105.039 146.101 142.699 -3.924 -1.858 -0.422 O2  EUJ 8  
EUJ O3  O3  O 0 1 N N N 105.597 143.400 142.818 -6.365 -2.041 0.987  O3  EUJ 9  
EUJ O4  O4  O 0 1 N N N 107.355 143.663 144.963 -7.751 -0.174 -0.617 O4  EUJ 10 
EUJ O5  O5  O 0 1 N N N 107.972 146.331 145.678 -6.217 1.500  -2.297 O5  EUJ 11 
EUJ O6  O6  O 0 1 N N N 108.513 148.039 143.521 -3.617 2.192  -1.434 O6  EUJ 12 
EUJ P1  P1  P 0 1 N N N 106.912 147.893 139.760 -1.230 1.159  1.114  P1  EUJ 13 
EUJ O11 O7  O 0 1 N N N 106.741 146.546 139.122 -1.513 2.605  0.979  O11 EUJ 14 
EUJ O12 O8  O 0 1 N N N 105.907 148.844 139.185 -1.439 0.712  2.647  O12 EUJ 15 
EUJ O13 O9  O 0 1 N N N 108.401 148.463 139.406 0.291  0.867  0.674  O13 EUJ 16 
EUJ P3  P2  P 0 1 N N N 105.847 142.055 141.921 -7.254 -2.289 2.306  P3  EUJ 17 
EUJ O31 O10 O 0 1 N N N 104.646 141.791 141.065 -7.624 -3.852 2.417  O31 EUJ 18 
EUJ O32 O11 O 0 1 N N N 107.041 142.273 141.044 -6.488 -1.877 3.503  O32 EUJ 19 
EUJ O33 O12 O 0 1 N N N 106.097 140.870 142.803 -8.608 -1.423 2.211  O33 EUJ 20 
EUJ P5  P3  P 0 1 N N N 109.356 146.159 146.537 -7.039 2.872  -2.482 P5  EUJ 21 
EUJ O51 O13 O 0 1 N N N 109.872 144.759 146.367 -7.333 3.116  -4.046 O51 EUJ 22 
EUJ O52 O14 O 0 1 N N N 109.040 146.402 147.984 -8.433 2.774  -1.682 O52 EUJ 23 
EUJ O53 O15 O 0 1 N N N 110.387 147.148 146.068 -6.242 4.000  -1.948 O53 EUJ 24 
EUJ C1A C7  C 0 1 N N N 109.270 150.501 135.950 3.533  -1.133 0.040  C1A EUJ 25 
EUJ C1B C8  C 0 1 N N N 112.262 148.255 137.522 6.239  2.043  0.789  C1B EUJ 26 
EUJ C1C C9  C 0 1 N N N 108.551 149.034 138.144 1.412  1.539  1.252  C1C EUJ 27 
EUJ C2A C10 C 0 1 N N N 108.092 150.739 135.017 3.759  -2.598 0.313  C2A EUJ 28 
EUJ C2B C11 C 0 1 N N N 112.406 147.799 136.078 7.532  1.674  0.108  C2B EUJ 29 
EUJ C2C C12 C 0 1 N N R 109.436 150.258 138.309 2.702  1.027  0.609  C2C EUJ 30 
EUJ C3A C13 C 0 1 N N N 108.163 149.825 133.795 4.518  -3.224 -0.859 C3A EUJ 31 
EUJ C3B C14 C 0 1 N N N 113.483 148.594 135.357 8.670  2.517  0.687  C3B EUJ 32 
EUJ C3C C15 C 0 1 N N N 110.866 149.801 138.565 3.890  1.832  1.137  C3C EUJ 33 
EUJ C4A C16 C 0 1 N N N 107.600 150.470 132.532 4.747  -4.711 -0.581 C4A EUJ 34 
EUJ C4B C17 C 0 1 N N N 113.813 148.006 133.992 9.983  2.144  -0.004 C4B EUJ 35 
EUJ C5A C18 C 0 1 N N N 108.186 149.866 131.257 5.506  -5.337 -1.753 C5A EUJ 36 
EUJ C5B C19 C 0 1 N N N 112.762 148.351 132.946 11.122 2.986  0.575  C5B EUJ 37 
EUJ C6A C20 C 0 1 N N N 108.440 150.916 130.176 5.735  -6.824 -1.476 C6A EUJ 38 
EUJ C6B C21 C 0 1 N N N 113.402 148.738 131.620 12.435 2.613  -0.116 C6B EUJ 39 
EUJ C7A C22 C 0 1 N N N 108.885 150.313 128.845 6.494  -7.450 -2.648 C7A EUJ 40 
EUJ C7B C23 C 0 1 N N N 112.370 149.158 130.585 13.573 3.455  0.462  C7B EUJ 41 
EUJ C8A C24 C 0 1 N N N 108.020 149.132 128.416 6.723  -8.938 -2.371 C8A EUJ 42 
EUJ C8B C25 C 0 1 N N N 112.997 149.353 129.209 14.886 3.082  -0.228 C8B EUJ 43 
EUJ O1A O16 O 0 1 N N N 110.132 149.786 135.591 3.938  -0.641 -0.986 O1A EUJ 44 
EUJ O1B O17 O 0 1 N N N 113.230 148.418 138.178 6.228  2.892  1.648  O1B EUJ 45 
EUJ O2C O18 O 0 1 N N N 109.349 151.115 137.201 2.883  -0.376 0.938  O2C EUJ 46 
EUJ O3C O19 O 0 1 N N N 111.001 148.505 138.065 5.098  1.427  0.440  O3C EUJ 47 
EUJ H1  H1  H 0 1 N N N 108.143 146.306 141.591 -3.916 1.176  1.011  H1  EUJ 48 
EUJ H2  H2  H 0 1 N N N 105.923 145.295 140.999 -3.885 -1.245 1.550  H2  EUJ 49 
EUJ H3  H3  H 0 1 N N N 107.536 143.969 142.383 -6.053 -0.048 1.434  H3  EUJ 50 
EUJ H4  H4  H 0 1 N N N 105.943 145.139 144.710 -6.066 -1.025 -1.458 H4  EUJ 51 
EUJ H5  H5  H 0 1 N N N 108.892 145.529 144.001 -5.977 1.783  -0.265 H5  EUJ 52 
EUJ H6  H6  H 0 1 N N N 106.563 147.510 143.923 -3.929 0.199  -1.881 H6  EUJ 53 
EUJ H7  H7  H 0 1 N N N 104.346 145.451 142.712 -4.281 -2.743 -0.267 H7  EUJ 54 
EUJ H8  H8  H 0 1 N N N 107.531 143.903 145.865 -8.161 0.123  -1.441 H8  EUJ 55 
EUJ H9  H9  H 0 1 N N N 108.684 148.300 144.418 -3.915 2.553  -2.281 H9  EUJ 56 
EUJ H10 H10 H 0 1 N N N 105.376 148.392 138.540 -1.270 -0.226 2.809  H10 EUJ 57 
EUJ H11 H11 H 0 1 N N N 104.897 141.818 140.149 -8.160 -4.076 3.191  H11 EUJ 58 
EUJ H12 H12 H 0 1 N N N 106.957 140.512 142.617 -9.162 -1.641 1.449  H12 EUJ 59 
EUJ H13 H13 H 0 1 N N N 110.747 144.786 145.997 -7.826 3.926  -4.232 H13 EUJ 60 
EUJ H14 H14 H 0 1 N N N 109.558 147.131 148.304 -9.007 2.056  -1.980 H14 EUJ 61 
EUJ H15 H15 H 0 1 N N N 107.570 149.329 137.744 1.321  2.612  1.080  H15 EUJ 62 
EUJ H16 H16 H 0 1 N N N 109.025 148.316 137.459 1.438  1.344  2.324  H16 EUJ 63 
EUJ H17 H17 H 0 1 N N N 108.105 151.787 134.683 4.343  -2.712 1.227  H17 EUJ 64 
EUJ H18 H18 H 0 1 N N N 107.157 150.539 135.561 2.798  -3.098 0.432  H18 EUJ 65 
EUJ H19 H19 H 0 1 N N N 111.447 147.941 135.559 7.742  0.618  0.274  H19 EUJ 66 
EUJ H20 H20 H 0 1 N N N 112.676 146.733 136.063 7.447  1.864  -0.961 H20 EUJ 67 
EUJ H21 H21 H 0 1 N N N 109.095 150.795 139.206 2.638  1.141  -0.474 H21 EUJ 68 
EUJ H22 H22 H 0 1 N N N 107.589 148.911 134.007 3.934  -3.110 -1.772 H22 EUJ 69 
EUJ H23 H23 H 0 1 N N N 109.216 149.563 133.615 5.479  -2.724 -0.977 H23 EUJ 70 
EUJ H24 H24 H 0 1 N N N 114.395 148.595 135.972 8.460  3.574  0.521  H24 EUJ 71 
EUJ H25 H25 H 0 1 N N N 113.131 149.627 135.222 8.756  2.328  1.757  H25 EUJ 72 
EUJ H26 H26 H 0 1 N N N 111.072 149.808 139.645 3.713  2.894  0.969  H26 EUJ 73 
EUJ H27 H27 H 0 1 N N N 111.570 150.474 138.053 4.008  1.648  2.205  H27 EUJ 74 
EUJ H28 H28 H 0 1 N N N 107.831 151.545 132.552 5.331  -4.825 0.332  H28 EUJ 75 
EUJ H29 H29 H 0 1 N N N 106.509 150.329 132.520 3.786  -5.211 -0.463 H29 EUJ 76 
EUJ H30 H30 H 0 1 N N N 113.875 146.912 134.084 10.193 1.087  0.162  H30 EUJ 77 
EUJ H31 H31 H 0 1 N N N 114.785 148.402 133.662 9.898  2.333  -1.074 H31 EUJ 78 
EUJ H32 H32 H 0 1 N N N 107.481 149.119 130.864 4.922  -5.223 -2.667 H32 EUJ 79 
EUJ H33 H33 H 0 1 N N N 109.139 149.376 131.504 6.468  -4.838 -1.872 H33 EUJ 80 
EUJ H34 H34 H 0 1 N N N 112.158 149.194 133.311 10.912 4.043  0.409  H34 EUJ 81 
EUJ H35 H35 H 0 1 N N N 112.114 147.476 132.788 11.207 2.797  1.645  H35 EUJ 82 
EUJ H36 H36 H 0 1 N N N 109.226 151.600 130.530 6.319  -6.938 -0.563 H36 EUJ 83 
EUJ H37 H37 H 0 1 N N N 107.510 151.480 130.011 4.774  -7.324 -1.358 H37 EUJ 84 
EUJ H38 H38 H 0 1 N N N 113.962 147.875 131.232 12.645 1.556  0.050  H38 EUJ 85 
EUJ H39 H39 H 0 1 N N N 114.093 149.576 131.792 12.350 2.802  -1.186 H39 EUJ 86 
EUJ H40 H40 H 0 1 N N N 109.925 149.970 128.944 5.910  -7.337 -3.561 H40 EUJ 87 
EUJ H41 H41 H 0 1 N N N 108.828 151.091 128.070 7.456  -6.951 -2.767 H41 EUJ 88 
EUJ H42 H42 H 0 1 N N N 111.910 150.105 130.904 13.363 4.512  0.296  H42 EUJ 89 
EUJ H43 H43 H 0 1 N N N 111.596 148.379 130.517 13.659 3.266  1.532  H43 EUJ 90 
EUJ H44 H44 H 0 1 N N N 108.385 148.739 127.455 7.264  -9.384 -3.206 H44 EUJ 91 
EUJ H45 H45 H 0 1 N N N 108.074 148.342 129.179 7.307  -9.051 -1.458 H45 EUJ 92 
EUJ H46 H46 H 0 1 N N N 106.977 149.463 128.304 5.762  -9.437 -2.252 H46 EUJ 93 
EUJ H47 H47 H 0 1 N N N 112.220 149.655 128.491 15.697 3.682  0.184  H47 EUJ 94 
EUJ H48 H48 H 0 1 N N N 113.769 150.135 129.265 15.096 2.025  -0.062 H48 EUJ 95 
EUJ H49 H49 H 0 1 N N N 113.455 148.409 128.878 14.801 3.271  -1.298 H49 EUJ 96 
# 
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 
EUJ C8A C7A SING N N 1  
EUJ C7A C6A SING N N 2  
EUJ C8B C7B SING N N 3  
EUJ C6A C5A SING N N 4  
EUJ C7B C6B SING N N 5  
EUJ C5A C4A SING N N 6  
EUJ C6B C5B SING N N 7  
EUJ C4A C3A SING N N 8  
EUJ C5B C4B SING N N 9  
EUJ C3A C2A SING N N 10 
EUJ C4B C3B SING N N 11 
EUJ C2A C1A SING N N 12 
EUJ C3B C2B SING N N 13 
EUJ O1A C1A DOUB N N 14 
EUJ C1A O2C SING N N 15 
EUJ C2B C1B SING N N 16 
EUJ O2C C2C SING N N 17 
EUJ C1B O3C SING N N 18 
EUJ C1B O1B DOUB N N 19 
EUJ O3C C3C SING N N 20 
EUJ C1C C2C SING N N 21 
EUJ C1C O13 SING N N 22 
EUJ C2C C3C SING N N 23 
EUJ O11 P1  DOUB N N 24 
EUJ O12 P1  SING N N 25 
EUJ O13 P1  SING N N 26 
EUJ P1  O1  SING N N 27 
EUJ O32 P3  DOUB N N 28 
EUJ O31 P3  SING N N 29 
EUJ O1  C1  SING N N 30 
EUJ P3  O33 SING N N 31 
EUJ P3  O3  SING N N 32 
EUJ C2  C1  SING N N 33 
EUJ C2  O2  SING N N 34 
EUJ C2  C3  SING N N 35 
EUJ C1  C6  SING N N 36 
EUJ O3  C3  SING N N 37 
EUJ C3  C4  SING N N 38 
EUJ C6  O6  SING N N 39 
EUJ C6  C5  SING N N 40 
EUJ C4  C5  SING N N 41 
EUJ C4  O4  SING N N 42 
EUJ C5  O5  SING N N 43 
EUJ O5  P5  SING N N 44 
EUJ O53 P5  DOUB N N 45 
EUJ O51 P5  SING N N 46 
EUJ P5  O52 SING N N 47 
EUJ C1  H1  SING N N 48 
EUJ C2  H2  SING N N 49 
EUJ C3  H3  SING N N 50 
EUJ C4  H4  SING N N 51 
EUJ C5  H5  SING N N 52 
EUJ C6  H6  SING N N 53 
EUJ O2  H7  SING N N 54 
EUJ O4  H8  SING N N 55 
EUJ O6  H9  SING N N 56 
EUJ O12 H10 SING N N 57 
EUJ O31 H11 SING N N 58 
EUJ O33 H12 SING N N 59 
EUJ O51 H13 SING N N 60 
EUJ O52 H14 SING N N 61 
EUJ C1C H15 SING N N 62 
EUJ C1C H16 SING N N 63 
EUJ C2A H17 SING N N 64 
EUJ C2A H18 SING N N 65 
EUJ C2B H19 SING N N 66 
EUJ C2B H20 SING N N 67 
EUJ C2C H21 SING N N 68 
EUJ C3A H22 SING N N 69 
EUJ C3A H23 SING N N 70 
EUJ C3B H24 SING N N 71 
EUJ C3B H25 SING N N 72 
EUJ C3C H26 SING N N 73 
EUJ C3C H27 SING N N 74 
EUJ C4A H28 SING N N 75 
EUJ C4A H29 SING N N 76 
EUJ C4B H30 SING N N 77 
EUJ C4B H31 SING N N 78 
EUJ C5A H32 SING N N 79 
EUJ C5A H33 SING N N 80 
EUJ C5B H34 SING N N 81 
EUJ C5B H35 SING N N 82 
EUJ C6A H36 SING N N 83 
EUJ C6A H37 SING N N 84 
EUJ C6B H38 SING N N 85 
EUJ C6B H39 SING N N 86 
EUJ C7A H40 SING N N 87 
EUJ C7A H41 SING N N 88 
EUJ C7B H42 SING N N 89 
EUJ C7B H43 SING N N 90 
EUJ C8A H44 SING N N 91 
EUJ C8A H45 SING N N 92 
EUJ C8A H46 SING N N 93 
EUJ C8B H47 SING N N 94 
EUJ C8B H48 SING N N 95 
EUJ C8B H49 SING N N 96 
# 
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 
EUJ SMILES           ACDLabs              12.01 "C1(C(C(C(C(C1O)OP(O)(O)=O)O)OP(O)(O)=O)O)OP(=O)(O)OCC(COC(=O)CCCCCCC)OC(CCCCCCC)=O" 
EUJ InChI            InChI                1.03  
;InChI=1S/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-25-21(29)23(42-45(31,32)33)20(28)24(22(25)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/t17-,20-,21-,22-,23-,24+,25-/m1/s1
;
EUJ InChIKey         InChI                1.03  QXHVLVSULWMTCV-DICZBTHZSA-N 
EUJ SMILES_CANONICAL CACTVS               3.385 "CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCCCCCC" 
EUJ SMILES           CACTVS               3.385 "CCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCCCCCC" 
EUJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)(O)O)O)OP(=O)(O)O)O)OC(=O)CCCCCCC" 
EUJ SMILES           "OpenEye OEToolkits" 2.0.6 "CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)O)OP(=O)(O)O)O)OC(=O)CCCCCCC" 
# 
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 
EUJ "SYSTEMATIC NAME" ACDLabs              12.01 "(2R)-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dioctanoate"            
EUJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(2~{R})-2-octanoyloxy-3-[oxidanyl-[(2~{R},3~{R},5~{S},6~{R})-2,4,6-tris(oxidanyl)-3,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] octanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
EUJ "Create component" 2018-02-01 RCSB 
EUJ "Initial release"  2018-04-04 RCSB 
# 
