data_XP2
# 
_chem_comp.id                                    XP2 
_chem_comp.name                                  "(2R)-3-{[(R)-hydroxy({(1S,2R,3R,4R,5S,6S)-3,4,5-trihydroxy-2-(alpha-D-mannopyranosyloxy)-6-[(6-O-undecanoyl-beta-D-mannopyranosyl)oxy]cyclohexyl}oxy)phosphoryl]oxy}-2-(octanoyloxy)propyl undecanoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C51 H93 O24 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-29 
_chem_comp.pdbx_modified_date                    2022-10-07 
_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                        1121.243 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XP2 
_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        8E9G 
_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 
XP2 C02 C1  C 0 1 N N R 218.494 187.216 302.795 3.846   2.865  -0.337 C02 XP2 1   
XP2 C03 C2  C 0 1 N N R 217.317 188.211 302.935 4.596   1.549  -0.551 C03 XP2 2   
XP2 C05 C3  C 0 1 N N S 217.396 189.400 303.928 3.905   0.741  -1.651 C05 XP2 3   
XP2 C07 C4  C 0 1 N N S 218.843 189.655 304.288 2.463   0.443  -1.236 C07 XP2 4   
XP2 C09 C5  C 0 1 N N S 218.163 191.242 305.807 1.947   -1.727 -2.113 C09 XP2 5   
XP2 C11 C6  C 0 1 N N R 215.950 192.209 306.423 3.566   -3.496 -2.092 C11 XP2 6   
XP2 C12 C7  C 0 1 N N N 215.441 193.539 306.925 5.065   -3.770 -2.232 C12 XP2 7   
XP2 C14 C8  C 0 1 N N N 216.486 195.015 308.583 7.112   -3.274 -1.117 C14 XP2 8   
XP2 C15 C9  C 0 1 N N N 215.245 195.869 308.911 7.919   -2.637 -0.015 C15 XP2 9   
XP2 C16 C10 C 0 1 N N N 215.154 196.256 310.408 9.401   -2.953 -0.221 C16 XP2 10  
XP2 C17 C11 C 0 1 N N N 215.322 197.764 310.647 10.221  -2.307 0.898  C17 XP2 11  
XP2 C18 C12 C 0 1 N N N 214.227 198.350 311.539 11.704  -2.623 0.692  C18 XP2 12  
XP2 C19 C13 C 0 1 N N N 212.793 198.162 310.967 12.523  -1.977 1.811  C19 XP2 13  
XP2 C20 C14 C 0 1 N N N 211.855 197.529 312.013 14.006  -2.293 1.605  C20 XP2 14  
XP2 C21 C15 C 0 1 N N N 211.609 198.465 313.269 14.825  -1.647 2.724  C21 XP2 15  
XP2 C22 C16 C 0 1 N N N 210.970 199.837 312.879 16.308  -1.963 2.518  C22 XP2 16  
XP2 C23 C17 C 0 1 N N N 209.720 200.212 313.743 17.127  -1.316 3.637  C23 XP2 17  
XP2 C24 C18 C 0 1 N N N 210.053 201.232 314.847 18.610  -1.632 3.431  C24 XP2 18  
XP2 C26 C19 C 0 1 N N S 216.024 191.220 307.610 2.802   -4.272 -3.168 C26 XP2 19  
XP2 C28 C20 C 0 1 N N S 217.417 191.015 308.125 1.310   -3.946 -3.060 C28 XP2 20  
XP2 C30 C21 C 0 1 N N S 218.278 190.412 307.081 1.118   -2.432 -3.190 C30 XP2 21  
XP2 C32 C22 C 0 1 N N S 219.727 189.428 303.058 1.712   1.759  -1.021 C32 XP2 22  
XP2 C36 C23 C 0 1 N N N 220.495 193.576 301.429 -3.547  1.543  -1.413 C36 XP2 23  
XP2 C37 C24 C 0 1 N N R 219.178 194.383 301.426 -4.596  0.853  -0.539 C37 XP2 24  
XP2 C39 C25 C 0 1 N N N 218.280 196.386 300.523 -4.715  -1.255 0.566  C39 XP2 25  
XP2 C40 C26 C 0 1 N N N 217.912 197.842 300.976 -4.500  -2.745 0.640  C40 XP2 26  
XP2 C41 C27 C 0 1 N N N 216.463 198.194 300.595 -4.988  -3.265 1.994  C41 XP2 27  
XP2 C42 C28 C 0 1 N N N 216.144 199.746 300.676 -4.769  -4.777 2.069  C42 XP2 28  
XP2 C43 C29 C 0 1 N N N 216.388 200.366 302.123 -5.258  -5.296 3.423  C43 XP2 29  
XP2 C44 C30 C 0 1 N N N 215.507 201.642 302.380 -5.039  -6.809 3.498  C44 XP2 30  
XP2 C45 C31 C 0 1 N N N 214.660 201.520 303.670 -5.527  -7.328 4.852  C45 XP2 31  
XP2 C46 C32 C 0 1 N N N 213.676 202.694 303.842 -5.308  -8.840 4.927  C46 XP2 32  
XP2 C48 C33 C 0 1 N N N 218.531 194.370 302.815 -5.992  1.138  -1.096 C48 XP2 33  
XP2 C50 C34 C 0 1 N N N 218.059 195.943 304.586 -8.279  0.750  -0.549 C50 XP2 34  
XP2 C51 C35 C 0 1 N N N 216.571 196.283 304.311 -9.373  0.201  0.330  C51 XP2 35  
XP2 C52 C36 C 0 1 N N N 215.913 197.036 305.500 -10.735 0.524  -0.289 C52 XP2 36  
XP2 C53 C37 C 0 1 N N N 216.097 198.592 305.384 -11.846 -0.032 0.603  C53 XP2 37  
XP2 C54 C38 C 0 1 N N N 216.143 199.298 306.771 -13.207 0.291  -0.016 C54 XP2 38  
XP2 C55 C39 C 0 1 N N N 214.750 199.792 307.234 -14.318 -0.266 0.877  C55 XP2 39  
XP2 C56 C40 C 0 1 N N N 214.816 201.091 308.045 -15.680 0.057  0.258  C56 XP2 40  
XP2 C57 C41 C 0 1 N N N 213.489 201.928 307.933 -16.791 -0.499 1.150  C57 XP2 41  
XP2 C58 C42 C 0 1 N N N 212.979 202.378 309.317 -18.152 -0.177 0.531  C58 XP2 42  
XP2 C59 C43 C 0 1 N N N 212.069 203.696 309.251 -19.263 -0.733 1.424  C59 XP2 43  
XP2 C60 C44 C 0 1 N N N 211.220 203.878 310.556 -20.625 -0.410 0.804  C60 XP2 44  
XP2 C64 C45 C 0 1 N N R 219.845 187.906 302.772 2.404   2.567  0.079  C64 XP2 45  
XP2 C66 C46 C 0 1 N N R 221.785 187.292 301.539 1.778   4.298  1.615  C66 XP2 46  
XP2 C67 C47 C 0 1 N N S 221.930 185.903 302.184 0.802   5.465  1.778  C67 XP2 47  
XP2 C69 C48 C 0 1 N N S 222.715 185.877 303.470 1.210   6.599  0.832  C69 XP2 48  
XP2 C71 C49 C 0 1 N N S 223.928 186.688 303.391 2.656   7.004  1.134  C71 XP2 49  
XP2 C73 C50 C 0 1 N N R 223.957 187.918 302.502 3.561   5.778  0.995  C73 XP2 50  
XP2 C74 C51 C 0 1 N N N 224.678 187.604 301.252 4.999   6.161  1.353  C74 XP2 51  
XP2 O01 O1  O 0 1 N N N 218.338 186.500 301.592 3.846   3.617  -1.552 O01 XP2 52  
XP2 O04 O2  O 0 1 N N N 216.060 187.855 302.409 4.596   0.797  0.664  O04 XP2 53  
XP2 O06 O3  O 0 1 N N N 216.850 190.549 303.321 3.906   1.493  -2.866 O06 XP2 54  
XP2 O08 O4  O 0 1 N N N 219.015 191.027 304.793 1.817   -0.311 -2.263 O08 XP2 55  
XP2 O10 O5  O 0 1 N N N 217.242 192.445 305.753 3.320   -2.097 -2.251 O10 XP2 56  
XP2 O13 O6  O 0 1 N N N 216.600 194.330 307.322 5.777   -3.129 -1.141 O13 XP2 57  
XP2 O25 O7  O 0 1 N N N 217.376 194.917 309.378 7.666   -3.915 -1.979 O25 XP2 58  
XP2 O27 O8  O 0 1 N N N 215.512 189.950 307.185 3.000   -5.674 -2.976 O27 XP2 59  
XP2 O29 O9  O 0 1 N N N 217.969 192.317 308.505 0.598   -4.609 -4.107 O29 XP2 60  
XP2 O31 O10 O 0 1 N N N 219.647 190.392 307.523 1.553   -2.005 -4.483 O31 XP2 61  
XP2 O33 O11 O 0 1 N N N 221.019 189.988 303.309 0.365   1.482  -0.633 O33 XP2 62  
XP2 O35 O12 O 0 1 N N N 220.246 192.304 302.065 -2.254  1.374  -0.829 O35 XP2 63  
XP2 O38 O13 O 0 1 N N N 219.430 195.708 301.077 -4.359  -0.580 -0.538 O38 XP2 64  
XP2 O47 O14 O 0 1 N N N 217.615 195.849 299.719 -5.209  -0.669 1.500  O47 XP2 65  
XP2 O49 O15 O 0 1 N N N 218.933 195.571 303.499 -6.993  0.584  -0.202 O49 XP2 66  
XP2 O61 O16 O 0 1 N N N 218.480 195.989 305.686 -8.559  1.338  -1.567 O61 XP2 67  
XP2 O62 O17 O 0 1 N N N 222.042 190.745 301.033 -0.787  1.495  -2.879 O62 XP2 68  
XP2 O63 O18 O 0 1 N N N 222.624 192.020 303.043 -0.978  3.581  -1.471 O63 XP2 69  
XP2 O65 O19 O 0 1 N N N 220.411 187.682 301.495 1.703   3.796  0.279  O65 XP2 70  
XP2 O68 O20 O 0 1 N N N 222.587 185.059 301.258 0.838   5.933  3.128  O68 XP2 71  
XP2 O70 O21 O 0 1 N N N 223.104 184.495 303.762 0.348   7.721  1.031  O70 XP2 72  
XP2 O72 O22 O 0 1 N N N 224.983 186.476 304.348 3.072   8.012  0.209  O72 XP2 73  
XP2 O75 O23 O 0 1 N N N 224.172 188.447 300.219 5.862   5.048  1.112  O75 XP2 74  
XP2 O76 O24 O 0 1 N N N 222.547 188.340 302.189 3.108   4.751  1.879  O76 XP2 75  
XP2 P34 P1  P 0 1 N N N 221.535 191.271 302.345 -0.911  1.972  -1.484 P34 XP2 76  
XP2 H1  H1  H 0 1 N N N 218.466 186.527 303.652 4.338   3.441  0.447  H1  XP2 77  
XP2 H2  H2  H 0 1 N N N 217.613 188.812 302.063 5.624   1.761  -0.847 H2  XP2 78  
XP2 H3  H3  H 0 1 N N N 216.837 189.138 304.838 4.440   -0.197 -1.804 H3  XP2 79  
XP2 H4  H4  H 0 1 N N N 219.143 188.941 305.069 2.463   -0.130 -0.309 H4  XP2 80  
XP2 H5  H5  H 0 1 N N N 217.399 190.575 305.382 1.588   -2.022 -1.127 H5  XP2 81  
XP2 H6  H6  H 0 1 N N N 215.232 191.812 305.690 3.228   -3.815 -1.106 H6  XP2 82  
XP2 H7  H7  H 0 1 N N N 214.889 194.056 306.126 5.242   -4.845 -2.201 H7  XP2 83  
XP2 H8  H8  H 0 1 N N N 214.777 193.385 307.789 5.420   -3.371 -3.182 H8  XP2 84  
XP2 H9  H9  H 0 1 N N N 215.286 196.791 308.313 7.771   -1.558 -0.034 H9  XP2 85  
XP2 H10 H10 H 0 1 N N N 214.345 195.297 308.642 7.594   -3.032 0.948  H10 XP2 86  
XP2 H11 H11 H 0 1 N N N 214.170 195.947 310.791 9.549   -4.033 -0.202 H11 XP2 87  
XP2 H12 H12 H 0 1 N N N 215.945 195.723 310.957 9.727   -2.559 -1.184 H12 XP2 88  
XP2 H13 H13 H 0 1 N N N 216.296 197.937 311.128 10.073  -1.227 0.879  H13 XP2 89  
XP2 H14 H14 H 0 1 N N N 215.296 198.279 309.675 9.896   -2.701 1.861  H14 XP2 90  
XP2 H15 H15 H 0 1 N N N 214.277 197.857 312.521 11.851  -3.703 0.711  H15 XP2 91  
XP2 H16 H16 H 0 1 N N N 214.415 199.427 311.659 12.029  -2.229 -0.271 H16 XP2 92  
XP2 H17 H17 H 0 1 N N N 212.392 199.143 310.673 12.376  -0.897 1.792  H17 XP2 93  
XP2 H18 H18 H 0 1 N N N 212.841 197.506 310.085 12.198  -2.371 2.774  H18 XP2 94  
XP2 H19 H19 H 0 1 N N N 210.886 197.321 311.535 14.153  -3.373 1.624  H19 XP2 95  
XP2 H20 H20 H 0 1 N N N 212.302 196.586 312.360 14.331  -1.899 0.642  H20 XP2 96  
XP2 H21 H21 H 0 1 N N N 210.934 197.948 313.967 14.678  -0.567 2.705  H21 XP2 97  
XP2 H22 H22 H 0 1 N N N 212.574 198.653 313.763 14.500  -2.041 3.687  H22 XP2 98  
XP2 H23 H23 H 0 1 N N N 211.729 200.623 313.005 16.455  -3.043 2.537  H23 XP2 99  
XP2 H24 H24 H 0 1 N N N 210.663 199.790 311.824 16.633  -1.568 1.555  H24 XP2 100 
XP2 H25 H25 H 0 1 N N N 208.952 200.643 313.084 16.980  -0.237 3.618  H25 XP2 101 
XP2 H26 H26 H 0 1 N N N 209.329 199.298 314.213 16.802  -1.711 4.599  H26 XP2 102 
XP2 H27 H27 H 0 1 N N N 209.144 201.460 315.422 18.757  -2.712 3.450  H27 XP2 103 
XP2 H28 H28 H 0 1 N N N 210.815 200.810 315.518 18.935  -1.238 2.468  H28 XP2 104 
XP2 H29 H29 H 0 1 N N N 210.438 202.155 314.389 19.194  -1.172 4.228  H29 XP2 105 
XP2 H30 H30 H 0 1 N N N 215.400 191.616 308.425 3.168   -3.984 -4.154 H30 XP2 106 
XP2 H31 H31 H 0 1 N N N 217.386 190.353 309.003 0.932   -4.281 -2.094 H31 XP2 107 
XP2 H32 H32 H 0 1 N N N 217.935 189.388 306.870 0.065   -2.184 -3.059 H32 XP2 108 
XP2 H33 H33 H 0 1 N N N 219.261 189.915 302.189 1.713   2.333  -1.948 H33 XP2 109 
XP2 H34 H34 H 0 1 N N N 220.835 193.415 300.395 -3.556  1.100  -2.409 H34 XP2 110 
XP2 H35 H35 H 0 1 N N N 221.267 194.126 301.987 -3.777  2.605  -1.486 H35 XP2 111 
XP2 H36 H36 H 0 1 N N N 218.485 193.918 300.710 -4.527  1.233  0.480  H36 XP2 112 
XP2 H37 H37 H 0 1 N N N 218.024 197.917 302.068 -5.058  -3.233 -0.159 H37 XP2 113 
XP2 H38 H38 H 0 1 N N N 218.594 198.553 300.487 -3.438  -2.965 0.528  H38 XP2 114 
XP2 H39 H39 H 0 1 N N N 215.785 197.663 301.279 -4.430  -2.777 2.793  H39 XP2 115 
XP2 H40 H40 H 0 1 N N N 216.282 197.855 299.564 -6.050  -3.045 2.106  H40 XP2 116 
XP2 H41 H41 H 0 1 N N N 216.789 200.273 299.957 -5.327  -5.265 1.270  H41 XP2 117 
XP2 H42 H42 H 0 1 N N N 215.089 199.900 300.404 -3.707  -4.996 1.957  H42 XP2 118 
XP2 H43 H43 H 0 1 N N N 216.141 199.607 302.880 -4.699  -4.808 4.222  H43 XP2 119 
XP2 H44 H44 H 0 1 N N N 217.448 200.644 302.215 -6.319  -5.077 3.534  H44 XP2 120 
XP2 H45 H45 H 0 1 N N N 216.168 202.516 302.472 -5.597  -7.297 2.699  H45 XP2 121 
XP2 H46 H46 H 0 1 N N N 214.830 201.783 301.524 -3.977  -7.028 3.386  H46 XP2 122 
XP2 H47 H47 H 0 1 N N N 214.087 200.582 303.628 -4.969  -6.840 5.651  H47 XP2 123 
XP2 H48 H48 H 0 1 N N N 215.338 201.498 304.536 -6.589  -7.109 4.964  H48 XP2 124 
XP2 H49 H49 H 0 1 N N N 213.101 202.559 304.770 -5.656  -9.210 5.891  H49 XP2 125 
XP2 H50 H50 H 0 1 N N N 214.238 203.638 303.893 -5.866  -9.328 4.128  H50 XP2 126 
XP2 H51 H51 H 0 1 N N N 212.987 202.723 302.985 -4.246  -9.060 4.815  H51 XP2 127 
XP2 H52 H52 H 0 1 N N N 217.436 194.344 302.717 -6.137  2.215  -1.180 H52 XP2 128 
XP2 H53 H53 H 0 1 N N N 218.870 193.488 303.378 -6.091  0.681  -2.081 H53 XP2 129 
XP2 H54 H54 H 0 1 N N N 216.512 196.917 303.414 -9.262  -0.879 0.418  H54 XP2 130 
XP2 H55 H55 H 0 1 N N N 216.020 195.347 304.136 -9.307  0.656  1.319  H55 XP2 131 
XP2 H56 H56 H 0 1 N N N 214.838 196.806 305.515 -10.847 1.605  -0.378 H56 XP2 132 
XP2 H57 H57 H 0 1 N N N 216.375 196.692 306.437 -10.801 0.070  -1.278 H57 XP2 133 
XP2 H58 H58 H 0 1 N N N 217.039 198.796 304.854 -11.734 -1.113 0.692  H58 XP2 134 
XP2 H59 H59 H 0 1 N N N 215.255 199.004 304.808 -11.780 0.422  1.592  H59 XP2 135 
XP2 H60 H60 H 0 1 N N N 216.530 198.587 307.516 -13.319 1.371  -0.104 H60 XP2 136 
XP2 H61 H61 H 0 1 N N N 216.819 200.163 306.704 -13.274 -0.163 -1.005 H61 XP2 137 
XP2 H62 H62 H 0 1 N N N 214.126 199.965 306.345 -14.207 -1.346 0.965  H62 XP2 138 
XP2 H63 H63 H 0 1 N N N 214.291 199.012 307.858 -14.252 0.188  1.865  H63 XP2 139 
XP2 H64 H64 H 0 1 N N N 214.989 200.841 309.102 -15.792 1.138  0.169  H64 XP2 140 
XP2 H65 H65 H 0 1 N N N 215.652 201.700 307.671 -15.746 -0.397 -0.731 H65 XP2 141 
XP2 H66 H66 H 0 1 N N N 213.681 202.819 307.317 -16.679 -1.580 1.238  H66 XP2 142 
XP2 H67 H67 H 0 1 N N N 212.717 201.309 307.453 -16.724 -0.045 2.139  H67 XP2 143 
XP2 H68 H68 H 0 1 N N N 212.384 201.562 309.753 -18.264 0.904  0.443  H68 XP2 144 
XP2 H69 H69 H 0 1 N N N 213.847 202.583 309.961 -18.219 -0.631 -0.458 H69 XP2 145 
XP2 H70 H70 H 0 1 N N N 212.720 204.573 309.124 -19.151 -1.814 1.512  H70 XP2 146 
XP2 H71 H71 H 0 1 N N N 211.388 203.617 308.391 -19.197 -0.279 2.412  H71 XP2 147 
XP2 H72 H72 H 0 1 N N N 210.611 204.790 310.473 -20.736 0.670  0.716  H72 XP2 148 
XP2 H73 H73 H 0 1 N N N 210.561 203.008 310.689 -20.691 -0.864 -0.184 H73 XP2 149 
XP2 H74 H74 H 0 1 N N N 211.893 203.964 311.422 -21.416 -0.807 1.440  H74 XP2 150 
XP2 H75 H75 H 0 1 N N N 220.481 187.459 303.550 2.403   1.994  1.006  H75 XP2 151 
XP2 H76 H76 H 0 1 N N N 222.149 187.202 300.505 1.518   3.505  2.316  H76 XP2 152 
XP2 H77 H77 H 0 1 N N N 220.921 185.515 302.386 -0.207  5.133  1.534  H77 XP2 153 
XP2 H78 H78 H 0 1 N N N 222.076 186.254 304.282 1.133   6.258  -0.200 H78 XP2 154 
XP2 H79 H79 H 0 1 N N N 224.393 186.044 302.630 2.721   7.393  2.150  H79 XP2 155 
XP2 H80 H80 H 0 1 N N N 224.471 188.733 303.032 3.527   5.414  -0.032 H80 XP2 156 
XP2 H81 H81 H 0 1 N N N 224.516 186.549 300.984 5.313   7.005  0.738  H81 XP2 157 
XP2 H82 H82 H 0 1 N N N 225.754 187.787 301.387 5.049   6.439  2.405  H82 XP2 158 
XP2 H83 H83 H 0 1 N N N 217.495 186.061 301.591 4.730   3.841  -1.875 H83 XP2 159 
XP2 H84 H84 H 0 1 N N N 215.440 188.557 302.567 5.019   1.249  1.407  H84 XP2 160 
XP2 H85 H85 H 0 1 N N N 216.896 191.280 303.926 4.789   1.717  -3.189 H85 XP2 161 
XP2 H86 H86 H 0 1 N N N 215.553 189.334 307.907 2.544   -6.228 -3.624 H86 XP2 162 
XP2 H87 H87 H 0 1 N N N 217.261 192.905 308.741 -0.355  -4.447 -4.099 H87 XP2 163 
XP2 H88 H88 H 0 1 N N N 219.716 189.874 308.317 1.464   -1.054 -4.633 H88 XP2 164 
XP2 H89 H89 H 0 1 N N N 223.410 192.007 302.510 -1.060  3.964  -0.587 H89 XP2 165 
XP2 H90 H90 H 0 1 N N N 222.688 184.193 301.635 0.595   5.265  3.783  H90 XP2 166 
XP2 H91 H91 H 0 1 N N N 223.600 184.469 304.572 -0.586  7.534  0.864  H91 XP2 167 
XP2 H92 H92 H 0 1 N N N 224.822 185.669 304.824 2.538   8.817  0.239  H92 XP2 168 
XP2 H93 H93 H 0 1 N N N 224.625 188.259 299.406 6.792   5.220  1.318  H93 XP2 169 
# 
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 
XP2 O47 C39 DOUB N N 1   
XP2 O75 C74 SING N N 2   
XP2 C39 C40 SING N N 3   
XP2 C39 O38 SING N N 4   
XP2 C41 C42 SING N N 5   
XP2 C41 C40 SING N N 6   
XP2 C42 C43 SING N N 7   
XP2 O62 P34 DOUB N N 8   
XP2 O38 C37 SING N N 9   
XP2 C74 C73 SING N N 10  
XP2 O68 C67 SING N N 11  
XP2 C37 C36 SING N N 12  
XP2 C37 C48 SING N N 13  
XP2 C36 O35 SING N N 14  
XP2 O65 C66 SING N N 15  
XP2 O65 C64 SING N N 16  
XP2 C66 C67 SING N N 17  
XP2 C66 O76 SING N N 18  
XP2 O01 C02 SING N N 19  
XP2 O35 P34 SING N N 20  
XP2 C43 C44 SING N N 21  
XP2 C67 C69 SING N N 22  
XP2 O76 C73 SING N N 23  
XP2 P34 O63 SING N N 24  
XP2 P34 O33 SING N N 25  
XP2 C44 C45 SING N N 26  
XP2 O04 C03 SING N N 27  
XP2 C73 C71 SING N N 28  
XP2 C64 C02 SING N N 29  
XP2 C64 C32 SING N N 30  
XP2 C02 C03 SING N N 31  
XP2 C48 O49 SING N N 32  
XP2 C03 C05 SING N N 33  
XP2 C32 O33 SING N N 34  
XP2 C32 C07 SING N N 35  
XP2 O06 C05 SING N N 36  
XP2 C71 C69 SING N N 37  
XP2 C71 O72 SING N N 38  
XP2 C69 O70 SING N N 39  
XP2 O49 C50 SING N N 40  
XP2 C45 C46 SING N N 41  
XP2 C05 C07 SING N N 42  
XP2 C07 O08 SING N N 43  
XP2 C51 C50 SING N N 44  
XP2 C51 C52 SING N N 45  
XP2 C50 O61 DOUB N N 46  
XP2 O08 C09 SING N N 47  
XP2 C53 C52 SING N N 48  
XP2 C53 C54 SING N N 49  
XP2 O10 C09 SING N N 50  
XP2 O10 C11 SING N N 51  
XP2 C09 C30 SING N N 52  
XP2 C11 C12 SING N N 53  
XP2 C11 C26 SING N N 54  
XP2 C54 C55 SING N N 55  
XP2 C12 O13 SING N N 56  
XP2 C30 O31 SING N N 57  
XP2 C30 C28 SING N N 58  
XP2 O27 C26 SING N N 59  
XP2 C55 C56 SING N N 60  
XP2 O13 C14 SING N N 61  
XP2 C26 C28 SING N N 62  
XP2 C57 C56 SING N N 63  
XP2 C57 C58 SING N N 64  
XP2 C28 O29 SING N N 65  
XP2 C14 C15 SING N N 66  
XP2 C14 O25 DOUB N N 67  
XP2 C15 C16 SING N N 68  
XP2 C59 C58 SING N N 69  
XP2 C59 C60 SING N N 70  
XP2 C16 C17 SING N N 71  
XP2 C17 C18 SING N N 72  
XP2 C19 C18 SING N N 73  
XP2 C19 C20 SING N N 74  
XP2 C20 C21 SING N N 75  
XP2 C22 C21 SING N N 76  
XP2 C22 C23 SING N N 77  
XP2 C23 C24 SING N N 78  
XP2 C02 H1  SING N N 79  
XP2 C03 H2  SING N N 80  
XP2 C05 H3  SING N N 81  
XP2 C07 H4  SING N N 82  
XP2 C09 H5  SING N N 83  
XP2 C11 H6  SING N N 84  
XP2 C12 H7  SING N N 85  
XP2 C12 H8  SING N N 86  
XP2 C15 H9  SING N N 87  
XP2 C15 H10 SING N N 88  
XP2 C16 H11 SING N N 89  
XP2 C16 H12 SING N N 90  
XP2 C17 H13 SING N N 91  
XP2 C17 H14 SING N N 92  
XP2 C18 H15 SING N N 93  
XP2 C18 H16 SING N N 94  
XP2 C19 H17 SING N N 95  
XP2 C19 H18 SING N N 96  
XP2 C20 H19 SING N N 97  
XP2 C20 H20 SING N N 98  
XP2 C21 H21 SING N N 99  
XP2 C21 H22 SING N N 100 
XP2 C22 H23 SING N N 101 
XP2 C22 H24 SING N N 102 
XP2 C23 H25 SING N N 103 
XP2 C23 H26 SING N N 104 
XP2 C24 H27 SING N N 105 
XP2 C24 H28 SING N N 106 
XP2 C24 H29 SING N N 107 
XP2 C26 H30 SING N N 108 
XP2 C28 H31 SING N N 109 
XP2 C30 H32 SING N N 110 
XP2 C32 H33 SING N N 111 
XP2 C36 H34 SING N N 112 
XP2 C36 H35 SING N N 113 
XP2 C37 H36 SING N N 114 
XP2 C40 H37 SING N N 115 
XP2 C40 H38 SING N N 116 
XP2 C41 H39 SING N N 117 
XP2 C41 H40 SING N N 118 
XP2 C42 H41 SING N N 119 
XP2 C42 H42 SING N N 120 
XP2 C43 H43 SING N N 121 
XP2 C43 H44 SING N N 122 
XP2 C44 H45 SING N N 123 
XP2 C44 H46 SING N N 124 
XP2 C45 H47 SING N N 125 
XP2 C45 H48 SING N N 126 
XP2 C46 H49 SING N N 127 
XP2 C46 H50 SING N N 128 
XP2 C46 H51 SING N N 129 
XP2 C48 H52 SING N N 130 
XP2 C48 H53 SING N N 131 
XP2 C51 H54 SING N N 132 
XP2 C51 H55 SING N N 133 
XP2 C52 H56 SING N N 134 
XP2 C52 H57 SING N N 135 
XP2 C53 H58 SING N N 136 
XP2 C53 H59 SING N N 137 
XP2 C54 H60 SING N N 138 
XP2 C54 H61 SING N N 139 
XP2 C55 H62 SING N N 140 
XP2 C55 H63 SING N N 141 
XP2 C56 H64 SING N N 142 
XP2 C56 H65 SING N N 143 
XP2 C57 H66 SING N N 144 
XP2 C57 H67 SING N N 145 
XP2 C58 H68 SING N N 146 
XP2 C58 H69 SING N N 147 
XP2 C59 H70 SING N N 148 
XP2 C59 H71 SING N N 149 
XP2 C60 H72 SING N N 150 
XP2 C60 H73 SING N N 151 
XP2 C60 H74 SING N N 152 
XP2 C64 H75 SING N N 153 
XP2 C66 H76 SING N N 154 
XP2 C67 H77 SING N N 155 
XP2 C69 H78 SING N N 156 
XP2 C71 H79 SING N N 157 
XP2 C73 H80 SING N N 158 
XP2 C74 H81 SING N N 159 
XP2 C74 H82 SING N N 160 
XP2 O01 H83 SING N N 161 
XP2 O04 H84 SING N N 162 
XP2 O06 H85 SING N N 163 
XP2 O27 H86 SING N N 164 
XP2 O29 H87 SING N N 165 
XP2 O31 H88 SING N N 166 
XP2 O63 H89 SING N N 167 
XP2 O68 H90 SING N N 168 
XP2 O70 H91 SING N N 169 
XP2 O72 H92 SING N N 170 
XP2 O75 H93 SING N N 171 
# 
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 
XP2 SMILES           ACDLabs              12.01 "CCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCC)COP(=O)(O)OC1C(OC2OC(COC(=O)CCCCCCCCCC)C(O)C(O)C2O)C(O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O"                                                                                                                                                                                                                                                         
XP2 InChI            InChI                1.06  "InChI=1S/C51H93O24P/c1-4-7-10-13-15-17-20-22-25-35(53)67-29-32(70-37(55)27-24-19-12-9-6-3)30-69-76(65,66)75-49-47(73-50-45(63)40(58)38(56)33(28-52)71-50)43(61)42(60)44(62)48(49)74-51-46(64)41(59)39(57)34(72-51)31-68-36(54)26-23-21-18-16-14-11-8-5-2/h32-34,38-52,56-64H,4-31H2,1-3H3,(H,65,66)/t32-,33-,34-,38-,39-,40+,41+,42-,43-,44+,45+,46+,47-,48+,49+,50-,51+/m1/s1" 
XP2 InChIKey         InChI                1.06  QGXVEMBXLAEQBM-PUGXMYIYSA-N                                                                                                                                                                                                                                                                                                                                                      
XP2 SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]3O[C@H](COC(=O)CCCCCCCCCC)[C@@H](O)[C@H](O)[C@@H]3O)OC(=O)CCCCCCC"                                                                                                                                                                            
XP2 SMILES           CACTVS               3.385 "CCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH](O)[CH]1O[CH]3O[CH](COC(=O)CCCCCCCCCC)[CH](O)[CH](O)[CH]3O)OC(=O)CCCCCCC"                                                                                                                                                                                                    
XP2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H](C(O1)O[C@H]2[C@H]([C@@H]([C@H]([C@H]([C@@H]2OP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC)OC(=O)CCCCCCC)O[C@@H]3[C@H]([C@H](C([C@H](O3)CO)O)O)O)O)O)O)O)O)O"                                                                                                                                                                                  
XP2 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2C(C(C(C(C2OP(=O)(O)OCC(COC(=O)CCCCCCCCCC)OC(=O)CCCCCCC)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)O)O"                                                                                                                                                                                                                                                     
# 
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 
XP2 "SYSTEMATIC NAME" ACDLabs              12.01 "(2R)-3-{[(R)-hydroxy({(1S,2R,3R,4R,5S,6S)-3,4,5-trihydroxy-2-(alpha-D-mannopyranosyloxy)-6-[(6-O-undecanoyl-beta-D-mannopyranosyl)oxy]cyclohexyl}oxy)phosphoryl]oxy}-2-(octanoyloxy)propyl undecanoate"                                                                                                              
XP2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(2~{R},3~{S},4~{S},5~{S})-6-[(1~{S},2~{S},3~{R},4~{R},5~{R},6~{S})-3-[(2~{R},3~{S},4~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-[[(2~{R})-2-octanoyloxy-3-undecanoyloxy-propoxy]-oxidanyl-phosphoryl]oxy-4,5,6-tris(oxidanyl)cyclohexyl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methyl undecanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
XP2 "Create component" 2022-08-29 RCSB 
XP2 "Initial release"  2022-10-12 RCSB 
# 
