data_JQ6
# 
_chem_comp.id                                    JQ6 
_chem_comp.name                                  "[(2~{S})-2-acetyloxy-3-[[(2~{S})-3-[(2~{R},3~{S},4~{S},5~{S},6~{S})-6-(hydroxymethyl)-3-(octadecanoylamino)-4,5-bis(oxidanyl)oxan-2-yl]oxy-1-oxidanylidene-1-(pentylamino)propan-2-yl]oxy-oxidanyl-phosphoryl]oxy-propyl] ethanoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C39 H73 N2 O15 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-05-06 
_chem_comp.pdbx_modified_date                    2022-08-22 
_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                        840.975 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JQ6 
_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        7ZGY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
JQ6 C1  C1  C 0 1 N N S 252.463 251.425 199.635 3.129   2.079  -0.467 C1  JQ6 1   
JQ6 C10 C2  C 0 1 N N N 251.545 248.633 196.360 0.697   6.341  -0.508 C10 JQ6 2   
JQ6 C11 C3  C 0 1 N N N 251.009 249.975 195.899 0.715   7.840  -0.814 C11 JQ6 3   
JQ6 C12 C4  C 0 1 N N N 249.532 250.187 196.125 -0.650  8.445  -0.479 C12 JQ6 4   
JQ6 C13 C5  C 0 1 N N N 249.080 250.307 197.565 -0.633  9.944  -0.785 C13 JQ6 5   
JQ6 C14 C6  C 0 1 N N N 250.091 255.027 195.581 5.654   0.140  4.238  C14 JQ6 6   
JQ6 C15 C7  C 0 1 N N N 251.790 255.667 201.536 -0.411  -1.382 2.066  C15 JQ6 7   
JQ6 C16 C8  C 0 1 N N N 252.525 256.496 202.545 -1.490  -1.590 1.034  C16 JQ6 8   
JQ6 C17 C9  C 0 1 N N N 254.505 249.209 202.111 6.604   -1.313 -2.539 C17 JQ6 9   
JQ6 C18 C10 C 0 1 N N S 254.196 248.150 203.143 8.083   -1.547 -2.225 C18 JQ6 10  
JQ6 C19 C11 C 0 1 N N N 253.261 247.070 202.650 8.623   -2.665 -3.118 C19 JQ6 11  
JQ6 C2  C12 C 0 1 N N N 252.020 252.389 198.565 2.827   1.865  1.018  C2  JQ6 12  
JQ6 C20 C13 C 0 1 N N N 253.520 244.842 201.852 10.684  -3.753 -3.619 C20 JQ6 13  
JQ6 C21 C14 C 0 1 N N N 252.583 243.949 202.581 12.167  -3.958 -3.452 C21 JQ6 14  
JQ6 C25 C15 C 0 1 N N N 254.356 249.117 205.345 8.424   -0.938 0.054  C25 JQ6 15  
JQ6 C26 C16 C 0 1 N N N 254.627 250.573 205.406 8.656   -1.262 1.507  C26 JQ6 16  
JQ6 C3  C17 C 0 1 N N N 253.244 250.288 199.021 3.146   3.555  -0.768 C3  JQ6 17  
JQ6 C4  C18 C 0 1 N N R 251.284 254.637 198.368 2.295   0.161  2.618  C4  JQ6 18  
JQ6 C5  C19 C 0 1 N N S 251.273 255.737 196.216 4.571   -0.269 3.238  C5  JQ6 19  
JQ6 C6  C20 C 0 1 N N S 250.951 257.057 196.918 4.304   -1.772 3.362  C6  JQ6 20  
JQ6 C7  C21 C 0 1 N N S 251.652 257.128 198.268 3.178   -2.163 2.401  C7  JQ6 21  
JQ6 C8  C22 C 0 1 N N S 251.288 255.945 199.157 1.936   -1.324 2.717  C8  JQ6 22  
JQ6 C9  C23 C 0 1 N N N 252.802 248.721 197.204 2.062   5.736  -0.843 C9  JQ6 23  
JQ6 N1  N1  N 0 1 N N N 252.564 249.260 198.535 2.045   4.301  -0.550 N1  JQ6 24  
JQ6 N2  N2  N 0 1 N N N 252.196 255.802 200.273 0.876   -1.636 1.756  N2  JQ6 25  
JQ6 O1  O1  O 0 1 N N N 253.272 252.144 200.563 4.404   1.514  -0.779 O1  JQ6 26  
JQ6 O10 O2  O 0 1 N N N 251.283 258.312 198.957 2.871   -3.549 2.562  O10 JQ6 27  
JQ6 O11 O3  O 0 1 N N N 250.890 254.898 201.855 -0.701  -0.986 3.175  O11 JQ6 28  
JQ6 O12 O4  O 0 1 N N N 253.581 248.798 204.289 8.228   -1.928 -0.831 O12 JQ6 29  
JQ6 O13 O5  O 0 1 N N N 253.990 245.824 202.629 10.052  -2.807 -2.906 O13 JQ6 30  
JQ6 O14 O6  O 0 1 N N N 254.750 248.316 206.138 8.414   0.213  -0.315 O14 JQ6 31  
JQ6 O15 O7  O 0 1 N N N 253.846 244.715 200.706 10.063  -4.439 -4.396 O15 JQ6 32  
JQ6 O2  O8  O 0 1 N N N 254.839 252.173 202.524 3.735   -0.850 -1.359 O2  JQ6 33  
JQ6 O3  O9  O 0 1 N N N 252.286 252.172 202.849 4.166   0.732  -3.278 O3  JQ6 34  
JQ6 O4  O10 O 0 1 N N N 253.353 250.090 202.010 6.131   -0.188 -1.795 O4  JQ6 35  
JQ6 O5  O11 O 0 1 N N N 252.013 253.707 199.108 2.695   0.467  1.280  O5  JQ6 36  
JQ6 O6  O12 O 0 1 N N N 251.913 254.796 197.103 3.369   0.452  3.515  O6  JQ6 37  
JQ6 O7  O13 O 0 1 N N N 254.469 250.350 198.995 4.151   4.073  -1.208 O7  JQ6 38  
JQ6 O8  O14 O 0 1 N N N 250.471 253.744 195.081 5.986   1.517  4.043  O8  JQ6 39  
JQ6 O9  O15 O 0 1 N N N 249.553 257.255 197.119 3.915   -2.078 4.703  O9  JQ6 40  
JQ6 P1  P1  P 0 1 N N N 253.486 251.691 202.087 4.590   0.277  -1.793 P1  JQ6 41  
JQ6 C28 C24 C 0 1 N N N 253.357 255.672 203.469 -2.830  -1.110 1.594  C28 JQ6 42  
JQ6 C29 C25 C 0 1 N N N 252.655 255.325 204.766 -3.944  -1.427 0.594  C29 JQ6 43  
JQ6 C30 C26 C 0 1 N N N 253.401 254.369 205.655 -5.298  -1.058 1.204  C30 JQ6 44  
JQ6 C31 C27 C 0 1 N N N 252.506 253.600 206.586 -6.411  -1.375 0.204  C31 JQ6 45  
JQ6 C32 C28 C 0 1 N N N 253.213 252.973 207.755 -7.765  -1.006 0.814  C32 JQ6 46  
JQ6 C33 C29 C 0 1 N N N 252.584 251.707 208.282 -8.878  -1.323 -0.186 C33 JQ6 47  
JQ6 C34 C30 C 0 1 N N N 251.406 251.941 209.187 -10.232 -0.955 0.424  C34 JQ6 48  
JQ6 C35 C31 C 0 1 N N N 250.576 250.718 209.437 -11.346 -1.271 -0.577 C35 JQ6 49  
JQ6 C36 C32 C 0 1 N N N 249.510 250.884 210.487 -12.700 -0.903 0.034  C36 JQ6 50  
JQ6 C37 C33 C 0 1 N N N 248.866 249.586 210.898 -13.813 -1.219 -0.967 C37 JQ6 51  
JQ6 C50 C34 C 0 1 N N N 247.704 249.731 211.835 -15.167 -0.851 -0.357 C50 JQ6 52  
JQ6 C51 C35 C 0 1 N N N 247.429 248.520 212.683 -16.280 -1.168 -1.357 C51 JQ6 53  
JQ6 C52 C36 C 0 1 N N N 248.216 248.472 213.964 -17.634 -0.799 -0.747 C52 JQ6 54  
JQ6 C53 C37 C 0 1 N N N 247.610 249.247 215.109 -18.748 -1.116 -1.747 C53 JQ6 55  
JQ6 C54 C38 C 0 1 N N N 248.614 249.729 216.122 -20.101 -0.747 -1.137 C54 JQ6 56  
JQ6 C55 C39 C 0 1 N N N 247.998 250.206 217.410 -21.215 -1.064 -2.138 C55 JQ6 57  
JQ6 H1  H1  H 0 1 N N N 251.575 251.018 200.141 2.360   1.594  -1.068 H1  JQ6 58  
JQ6 H13 H2  H 0 1 N N N 250.765 248.136 196.955 0.481   6.189  0.550  H13 JQ6 59  
JQ6 H12 H3  H 0 1 N N N 251.769 248.027 195.470 -0.072  5.856  -1.109 H12 JQ6 60  
JQ6 H15 H4  H 0 1 N N N 251.205 250.068 194.821 1.484   8.325  -0.213 H15 JQ6 61  
JQ6 H14 H5  H 0 1 N N N 251.553 250.763 196.440 0.930   7.992  -1.872 H14 JQ6 62  
JQ6 H16 H6  H 0 1 N N N 249.244 251.113 195.606 -1.420  7.960  -1.080 H16 JQ6 63  
JQ6 H17 H7  H 0 1 N N N 249.000 249.335 195.677 -0.866  8.292  0.578  H17 JQ6 64  
JQ6 H19 H8  H 0 1 N N N 247.991 250.458 197.597 -1.605  10.375 -0.547 H19 JQ6 65  
JQ6 H36 H9  H 0 1 N N N 249.338 249.386 198.108 0.137   10.428 -0.184 H36 JQ6 66  
JQ6 H18 H10 H 0 1 N N N 249.583 251.164 198.037 -0.417  10.096 -1.843 H18 JQ6 67  
JQ6 H21 H11 H 0 1 N N N 249.709 255.638 194.750 5.284   -0.003 5.253  H21 JQ6 68  
JQ6 H20 H12 H 0 1 N N N 249.301 254.899 196.336 6.542   -0.473 4.085  H20 JQ6 69  
JQ6 H27 H13 H 0 1 N N N 253.182 257.199 202.012 -1.248  -1.022 0.136  H27 JQ6 70  
JQ6 H28 H14 H 0 1 N N N 251.791 257.059 203.140 -1.558  -2.649 0.787  H28 JQ6 71  
JQ6 H29 H15 H 0 1 N N N 254.699 248.736 201.137 6.484   -1.120 -3.605 H29 JQ6 72  
JQ6 H30 H16 H 0 1 N N N 255.389 249.785 202.421 6.030   -2.198 -2.263 H30 JQ6 73  
JQ6 H31 H17 H 0 1 N N N 255.140 247.679 203.455 8.643   -0.631 -2.411 H31 JQ6 74  
JQ6 H33 H18 H 0 1 N N N 252.910 247.314 201.637 8.124   -3.602 -2.870 H33 JQ6 75  
JQ6 H32 H19 H 0 1 N N N 252.398 246.986 203.327 8.434   -2.419 -4.163 H32 JQ6 76  
JQ6 H3  H20 H 0 1 N N N 251.008 252.124 198.225 3.641   2.272  1.617  H3  JQ6 77  
JQ6 H2  H21 H 0 1 N N N 252.716 252.343 197.715 1.897   2.372  1.276  H2  JQ6 78  
JQ6 H35 H22 H 0 1 N N N 252.235 243.153 201.906 12.346  -4.690 -2.665 H35 JQ6 79  
JQ6 H26 H23 H 0 1 N N N 253.100 243.500 203.442 12.592  -4.320 -4.388 H26 JQ6 80  
JQ6 H34 H24 H 0 1 N N N 251.721 244.533 202.935 12.637  -3.012 -3.181 H34 JQ6 81  
JQ6 H37 H25 H 0 1 N N N 255.243 250.795 206.290 7.697   -1.382 2.010  H37 JQ6 82  
JQ6 H42 H26 H 0 1 N N N 255.164 250.884 204.498 9.226   -2.188 1.586  H42 JQ6 83  
JQ6 H43 H27 H 0 1 N N N 253.675 251.120 205.475 9.214   -0.451 1.975  H43 JQ6 84  
JQ6 H5  H28 H 0 1 N N N 250.244 254.303 198.238 1.426   0.764  2.884  H5  JQ6 85  
JQ6 H6  H29 H 0 1 N N N 251.979 255.971 195.406 4.907   -0.042 2.226  H6  JQ6 86  
JQ6 H7  H30 H 0 1 N N N 251.343 257.873 196.293 5.208   -2.325 3.109  H7  JQ6 87  
JQ6 H8  H31 H 0 1 N N N 252.739 257.116 198.098 3.493   -1.977 1.374  H8  JQ6 88  
JQ6 H9  H32 H 0 1 N N N 250.271 256.111 199.542 1.592   -1.548 3.727  H9  JQ6 89  
JQ6 H11 H33 H 0 1 N N N 253.225 247.711 197.307 2.277   5.888  -1.900 H11 JQ6 90  
JQ6 H10 H34 H 0 1 N N N 253.524 249.371 196.688 2.831   6.221  -0.242 H10 JQ6 91  
JQ6 H4  H35 H 0 1 N N N 251.859 248.838 199.105 1.241   3.887  -0.198 H4  JQ6 92  
JQ6 H25 H36 H 0 1 N N N 253.179 255.804 200.088 1.099   -2.026 0.896  H25 JQ6 93  
JQ6 H24 H37 H 0 1 N N N 251.727 258.342 199.796 3.615   -4.140 2.384  H24 JQ6 94  
JQ6 H73 H38 H 0 1 N N N 252.565 252.752 203.547 4.686   1.469  -3.628 H73 JQ6 95  
JQ6 H22 H39 H 0 1 N N N 249.716 253.320 194.689 6.668   1.846  4.645  H22 JQ6 96  
JQ6 H23 H40 H 0 1 N N N 249.410 258.086 197.557 4.581   -1.852 5.367  H23 JQ6 97  
JQ6 H38 H41 H 0 1 N N N 253.624 254.736 202.956 -3.033  -1.618 2.537  H38 JQ6 98  
JQ6 H39 H42 H 0 1 N N N 254.272 256.233 203.708 -2.789  -0.034 1.764  H39 JQ6 99  
JQ6 H40 H43 H 0 1 N N N 252.493 256.257 205.327 -3.788  -0.851 -0.318 H40 JQ6 100 
JQ6 H41 H44 H 0 1 N N N 251.683 254.873 204.518 -3.929  -2.491 0.359  H41 JQ6 101 
JQ6 H44 H45 H 0 1 N N N 253.942 253.652 205.020 -5.454  -1.634 2.116  H44 JQ6 102 
JQ6 H45 H46 H 0 1 N N N 254.121 254.942 206.257 -5.313  0.006  1.439  H45 JQ6 103 
JQ6 H46 H47 H 0 1 N N N 251.742 254.289 206.976 -6.255  -0.799 -0.708 H46 JQ6 104 
JQ6 H47 H48 H 0 1 N N N 252.018 252.800 206.010 -6.396  -2.439 -0.032 H47 JQ6 105 
JQ6 H48 H49 H 0 1 N N N 254.242 252.738 207.445 -7.921  -1.582 1.726  H48 JQ6 106 
JQ6 H49 H50 H 0 1 N N N 253.236 253.708 208.573 -7.780  0.058  1.049  H49 JQ6 107 
JQ6 H50 H51 H 0 1 N N N 252.248 251.105 207.425 -8.722  -0.747 -1.099 H50 JQ6 108 
JQ6 H51 H52 H 0 1 N N N 253.347 251.150 208.845 -8.864  -2.387 -0.422 H51 JQ6 109 
JQ6 H52 H53 H 0 1 N N N 251.780 252.308 210.154 -10.389 -1.531 1.336  H52 JQ6 110 
JQ6 H53 H54 H 0 1 N N N 250.764 252.707 208.728 -10.247 0.110  0.659  H53 JQ6 111 
JQ6 H54 H55 H 0 1 N N N 250.086 250.438 208.493 -11.189 -0.695 -1.489 H54 JQ6 112 
JQ6 H55 H56 H 0 1 N N N 251.248 249.908 209.756 -11.331 -2.336 -0.812 H55 JQ6 113 
JQ6 H56 H57 H 0 1 N N N 249.966 251.344 211.376 -12.856 -1.479 0.946  H56 JQ6 114 
JQ6 H57 H58 H 0 1 N N N 248.730 251.549 210.089 -12.715 0.162  0.269  H57 JQ6 115 
JQ6 H58 H59 H 0 1 N N N 248.512 249.077 209.990 -13.657 -0.643 -1.879 H58 JQ6 116 
JQ6 H59 H60 H 0 1 N N N 249.629 248.966 211.392 -13.798 -2.284 -1.202 H59 JQ6 117 
JQ6 H60 H61 H 0 1 N N N 247.907 250.580 212.505 -15.323 -1.427 0.555  H60 JQ6 118 
JQ6 H61 H62 H 0 1 N N N 246.805 249.942 211.237 -15.182 0.213  -0.121 H61 JQ6 119 
JQ6 H62 H63 H 0 1 N N N 246.358 248.512 212.935 -16.124 -0.592 -2.269 H62 JQ6 120 
JQ6 H63 H64 H 0 1 N N N 247.674 247.624 212.094 -16.265 -2.232 -1.592 H63 JQ6 121 
JQ6 H64 H65 H 0 1 N N N 248.304 247.420 214.272 -17.791 -1.375 0.165  H64 JQ6 122 
JQ6 H65 H66 H 0 1 N N N 249.218 248.881 213.766 -17.649 0.265  -0.512 H65 JQ6 123 
JQ6 H66 H67 H 0 1 N N N 247.088 250.123 214.696 -18.591 -0.540 -2.659 H66 JQ6 124 
JQ6 H67 H68 H 0 1 N N N 246.886 248.597 215.622 -18.733 -2.180 -1.983 H67 JQ6 125 
JQ6 H68 H69 H 0 1 N N N 249.300 248.900 216.352 -20.258 -1.323 -0.225 H68 JQ6 126 
JQ6 H69 H70 H 0 1 N N N 249.180 250.562 215.679 -20.116 0.317  -0.902 H69 JQ6 127 
JQ6 H72 H71 H 0 1 N N N 248.791 250.540 218.095 -21.200 -2.128 -2.373 H72 JQ6 128 
JQ6 H70 H72 H 0 1 N N N 247.316 251.044 217.202 -22.179 -0.802 -1.703 H70 JQ6 129 
JQ6 H71 H73 H 0 1 N N N 247.436 249.383 217.874 -21.059 -0.488 -3.050 H71 JQ6 130 
# 
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 
JQ6 O8  C14 SING N N 1   
JQ6 C14 C5  SING N N 2   
JQ6 C11 C12 SING N N 3   
JQ6 C11 C10 SING N N 4   
JQ6 C12 C13 SING N N 5   
JQ6 C5  C6  SING N N 6   
JQ6 C5  O6  SING N N 7   
JQ6 C10 C9  SING N N 8   
JQ6 C6  O9  SING N N 9   
JQ6 C6  C7  SING N N 10  
JQ6 O6  C4  SING N N 11  
JQ6 C9  N1  SING N N 12  
JQ6 C7  O10 SING N N 13  
JQ6 C7  C8  SING N N 14  
JQ6 C4  O5  SING N N 15  
JQ6 C4  C8  SING N N 16  
JQ6 N1  C3  SING N N 17  
JQ6 C2  O5  SING N N 18  
JQ6 C2  C1  SING N N 19  
JQ6 O7  C3  DOUB N N 20  
JQ6 C3  C1  SING N N 21  
JQ6 C8  N2  SING N N 22  
JQ6 C1  O1  SING N N 23  
JQ6 N2  C15 SING N N 24  
JQ6 O1  P1  SING N N 25  
JQ6 O15 C20 DOUB N N 26  
JQ6 C15 O11 DOUB N N 27  
JQ6 C15 C16 SING N N 28  
JQ6 C20 C21 SING N N 29  
JQ6 C20 O13 SING N N 30  
JQ6 O4  P1  SING N N 31  
JQ6 O4  C17 SING N N 32  
JQ6 P1  O2  DOUB N N 33  
JQ6 P1  O3  SING N N 34  
JQ6 C17 C18 SING N N 35  
JQ6 C16 C28 SING N N 36  
JQ6 O13 C19 SING N N 37  
JQ6 C19 C18 SING N N 38  
JQ6 C18 O12 SING N N 39  
JQ6 C28 C29 SING N N 40  
JQ6 O12 C25 SING N N 41  
JQ6 C29 C30 SING N N 42  
JQ6 C25 C26 SING N N 43  
JQ6 C25 O14 DOUB N N 44  
JQ6 C30 C31 SING N N 45  
JQ6 C31 C32 SING N N 46  
JQ6 C32 C33 SING N N 47  
JQ6 C33 C34 SING N N 48  
JQ6 C34 C35 SING N N 49  
JQ6 C35 C36 SING N N 50  
JQ6 C36 C37 SING N N 51  
JQ6 C37 C50 SING N N 52  
JQ6 C50 C51 SING N N 53  
JQ6 C51 C52 SING N N 54  
JQ6 C52 C53 SING N N 55  
JQ6 C53 C54 SING N N 56  
JQ6 C54 C55 SING N N 57  
JQ6 C1  H1  SING N N 58  
JQ6 C10 H13 SING N N 59  
JQ6 C10 H12 SING N N 60  
JQ6 C11 H15 SING N N 61  
JQ6 C11 H14 SING N N 62  
JQ6 C12 H16 SING N N 63  
JQ6 C12 H17 SING N N 64  
JQ6 C13 H19 SING N N 65  
JQ6 C13 H36 SING N N 66  
JQ6 C13 H18 SING N N 67  
JQ6 C14 H21 SING N N 68  
JQ6 C14 H20 SING N N 69  
JQ6 C16 H27 SING N N 70  
JQ6 C16 H28 SING N N 71  
JQ6 C17 H29 SING N N 72  
JQ6 C17 H30 SING N N 73  
JQ6 C18 H31 SING N N 74  
JQ6 C19 H33 SING N N 75  
JQ6 C19 H32 SING N N 76  
JQ6 C2  H3  SING N N 77  
JQ6 C2  H2  SING N N 78  
JQ6 C21 H35 SING N N 79  
JQ6 C21 H26 SING N N 80  
JQ6 C21 H34 SING N N 81  
JQ6 C26 H37 SING N N 82  
JQ6 C26 H42 SING N N 83  
JQ6 C26 H43 SING N N 84  
JQ6 C4  H5  SING N N 85  
JQ6 C5  H6  SING N N 86  
JQ6 C6  H7  SING N N 87  
JQ6 C7  H8  SING N N 88  
JQ6 C8  H9  SING N N 89  
JQ6 C9  H11 SING N N 90  
JQ6 C9  H10 SING N N 91  
JQ6 N1  H4  SING N N 92  
JQ6 N2  H25 SING N N 93  
JQ6 O10 H24 SING N N 94  
JQ6 O3  H73 SING N N 95  
JQ6 O8  H22 SING N N 96  
JQ6 O9  H23 SING N N 97  
JQ6 C28 H38 SING N N 98  
JQ6 C28 H39 SING N N 99  
JQ6 C29 H40 SING N N 100 
JQ6 C29 H41 SING N N 101 
JQ6 C30 H44 SING N N 102 
JQ6 C30 H45 SING N N 103 
JQ6 C31 H46 SING N N 104 
JQ6 C31 H47 SING N N 105 
JQ6 C32 H48 SING N N 106 
JQ6 C32 H49 SING N N 107 
JQ6 C33 H50 SING N N 108 
JQ6 C33 H51 SING N N 109 
JQ6 C34 H52 SING N N 110 
JQ6 C34 H53 SING N N 111 
JQ6 C35 H54 SING N N 112 
JQ6 C35 H55 SING N N 113 
JQ6 C36 H56 SING N N 114 
JQ6 C36 H57 SING N N 115 
JQ6 C37 H58 SING N N 116 
JQ6 C37 H59 SING N N 117 
JQ6 C50 H60 SING N N 118 
JQ6 C50 H61 SING N N 119 
JQ6 C51 H62 SING N N 120 
JQ6 C51 H63 SING N N 121 
JQ6 C52 H64 SING N N 122 
JQ6 C52 H65 SING N N 123 
JQ6 C53 H66 SING N N 124 
JQ6 C53 H67 SING N N 125 
JQ6 C54 H68 SING N N 126 
JQ6 C54 H69 SING N N 127 
JQ6 C55 H72 SING N N 128 
JQ6 C55 H70 SING N N 129 
JQ6 C55 H71 SING N N 130 
# 
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 
JQ6 InChI            InChI                1.06  "InChI=1S/C39H73N2O15P/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-34(45)41-35-37(47)36(46)32(25-42)55-39(35)52-28-33(38(48)40-24-22-8-6-2)56-57(49,50)53-27-31(54-30(4)44)26-51-29(3)43/h31-33,35-37,39,42,46-47H,5-28H2,1-4H3,(H,40,48)(H,41,45)(H,49,50)/t31-,32-,33-,35-,36+,37-,39+/m0/s1" 
JQ6 InChIKey         InChI                1.06  ZPGLDLNPYVCZJR-XTLGHBECSA-N                                                                                                                                                                                                                                                                         
JQ6 SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCCCCCCCCC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1OC[C@H](O[P](O)(=O)OC[C@H](COC(C)=O)OC(C)=O)C(=O)NCCCCC"                                                                                                                                                                              
JQ6 SMILES           CACTVS               3.385 "CCCCCCCCCCCCCCCCCC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1OC[CH](O[P](O)(=O)OC[CH](COC(C)=O)OC(C)=O)C(=O)NCCCCC"                                                                                                                                                                                     
JQ6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCCCC(=O)N[C@H]1[C@@H]([C@@H]([C@@H](O[C@H]1OC[C@@H](C(=O)NCCCCC)OP(=O)(O)OC[C@H](COC(=O)C)OC(=O)C)CO)O)O"                                                                                                                                                                            
JQ6 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCCCC(=O)NC1C(C(C(OC1OCC(C(=O)NCCCCC)OP(=O)(O)OCC(COC(=O)C)OC(=O)C)CO)O)O"                                                                                                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           JQ6 
_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~{S})-2-acetyloxy-3-[[(2~{S})-3-[(2~{R},3~{S},4~{S},5~{S},6~{S})-6-(hydroxymethyl)-3-(octadecanoylamino)-4,5-bis(oxidanyl)oxan-2-yl]oxy-1-oxidanylidene-1-(pentylamino)propan-2-yl]oxy-oxidanyl-phosphoryl]oxy-propyl] ethanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JQ6 "Create component"  2022-05-06 PDBE 
JQ6 "Initial release"   2022-07-13 RCSB 
JQ6 "Modify descriptor" 2022-08-22 RCSB 
# 
