data_JTD
# 
_chem_comp.id                                    JTD 
_chem_comp.name                                  "N-[(2S,3S,4R)-1-{[4-O-(cyclopropylmethyl)-alpha-D-galactopyranosyl]oxy}-3,4-dihydroxyoctadecan-2-yl]hexacosanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C54 H105 N O9" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-09-21 
_chem_comp.pdbx_modified_date                    2019-01-04 
_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                        912.413 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JTD 
_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        6MJI 
_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 
JTD C1   C1   C 0 1 N N S 96.093  220.008 322.287 6.222   -5.792  0.936  C1   JTD 1   
JTD C2   C2   C 0 1 N N N 96.672  217.401 324.840 2.622   -6.584  0.369  C2   JTD 2   
JTD C3   C3   C 0 1 N N R 96.567  217.961 323.416 3.989   -5.962  0.078  C3   JTD 3   
JTD C4   C4   C 0 1 N N R 97.847  217.744 322.612 4.497   -6.457  -1.279 C4   JTD 4   
JTD C5   C5   C 0 1 N N R 97.697  218.432 321.261 5.891   -5.878  -1.536 C5   JTD 5   
JTD C6   C6   C 0 1 N N R 97.334  219.894 321.439 6.819   -6.280  -0.386 C6   JTD 6   
JTD CBT  C7   C 0 1 N N N 83.901  223.960 310.282 16.653  14.066  -1.643 CBT  JTD 7   
JTD CBS  C8   C 0 1 N N N 84.911  222.808 310.234 16.610  12.541  -1.756 CBS  JTD 8   
JTD CBR  C9   C 0 1 N N N 84.209  221.476 310.462 15.284  12.025  -1.194 CBR  JTD 9   
JTD CBQ  C10  C 0 1 N N N 85.213  220.303 310.367 15.241  10.499  -1.308 CBQ  JTD 10  
JTD CBP  C11  C 0 1 N N N 85.587  219.818 311.767 13.914  9.983   -0.746 CBP  JTD 11  
JTD CBO  C12  C 0 1 N N N 86.174  218.399 311.741 13.871  8.458   -0.859 CBO  JTD 12  
JTD CBN  C13  C 0 1 N N N 86.177  217.893 313.193 12.545  7.942   -0.298 CBN  JTD 13  
JTD CBM  C14  C 0 1 N N N 87.136  216.712 313.368 12.502  6.417   -0.411 CBM  JTD 14  
JTD CBL  C15  C 0 1 N N N 87.146  216.294 314.849 11.176  5.901   0.151  CBL  JTD 15  
JTD CBK  C16  C 0 1 N N N 88.235  217.063 315.617 11.133  4.376   0.038  CBK  JTD 16  
JTD CBJ  C17  C 0 1 N N N 88.456  216.403 316.981 9.806   3.860   0.599  CBJ  JTD 17  
JTD CBI  C18  C 0 1 N N N 89.689  217.009 317.676 9.764   2.335   0.486  CBI  JTD 18  
JTD CBH  C19  C 0 1 N N N 89.362  218.401 318.247 8.437   1.819   1.048  CBH  JTD 19  
JTD CBG  C20  C 0 1 N N N 90.337  218.786 319.379 8.394   0.294   0.934  CBG  JTD 20  
JTD CAQ  C21  C 0 1 N N R 91.791  218.795 318.892 7.068   -0.222  1.496  CAQ  JTD 21  
JTD OAR  O1   O 0 1 N N N 91.897  219.482 317.630 5.991   0.248   0.682  OAR  JTD 22  
JTD CAP  C22  C 0 1 N N S 92.718  219.505 319.887 7.076   -1.752  1.498  CAP  JTD 23  
JTD OAS  O2   O 0 1 N N N 92.302  220.859 320.052 8.152   -2.222  2.312  OAS  JTD 24  
JTD CAN  C23  C 0 1 N N S 92.731  218.835 321.262 5.749   -2.268  2.060  CAN  JTD 25  
JTD CAM  C24  C 0 1 N N N 93.744  219.547 322.172 5.808   -3.792  2.190  CAM  JTD 26  
JTD O1   O3   O 0 1 N N N 95.022  219.411 321.565 6.141   -4.365  0.924  O1   JTD 27  
JTD O5   O4   O 0 1 N N N 97.079  220.490 320.151 8.104   -5.685  -0.579 O5   JTD 28  
JTD O3   O5   O 0 1 N N N 98.920  218.363 320.547 6.404   -6.393  -2.767 O3   JTD 29  
JTD O2   O6   O 0 1 N N N 96.310  219.364 323.554 4.914   -6.343  1.099  O2   JTD 30  
JTD O6   O7   O 0 1 N N N 96.839  215.987 324.765 2.097   -6.034  1.579  O6   JTD 31  
JTD O4   O8   O 0 1 N N N 98.974  218.321 323.287 4.567   -7.884  -1.271 O4   JTD 32  
JTD CAT  C25  C 0 1 N N N 99.767  217.423 324.061 4.359   -8.484  -2.551 CAT  JTD 33  
JTD CAU  C26  C 0 1 N N N 101.011 217.015 323.282 4.455   -10.005 -2.424 CAU  JTD 34  
JTD CAV  C27  C 0 1 N N N 100.952 215.719 322.495 5.587   -10.707 -3.176 CAV  JTD 35  
JTD CAW  C28  C 0 1 N N N 101.724 215.763 323.795 4.144   -10.840 -3.668 CAW  JTD 36  
JTD NAO  N1   N 0 1 N N N 93.149  217.439 321.141 4.658   -1.898  1.154  NAO  JTD 37  
JTD CBE  C29  C 0 1 N N N 92.818  216.565 322.089 3.402   -1.777  1.627  CBE  JTD 38  
JTD OBF  O9   O 0 1 N N N 92.156  216.861 323.080 3.174   -1.975  2.802  OBF  JTD 39  
JTD CBU  C30  C 0 1 N N N 93.354  215.150 321.879 2.280   -1.396  0.696  CBU  JTD 40  
JTD CBV  C31  C 0 1 N N N 92.265  214.113 322.113 0.968   -1.328  1.479  CBV  JTD 41  
JTD CBW  C32  C 0 1 N N N 91.291  214.053 320.941 -0.171  -0.941  0.534  CBW  JTD 42  
JTD CBX  C33  C 0 1 N N N 90.148  213.147 321.397 -1.484  -0.874  1.317  CBX  JTD 43  
JTD CBY  C34  C 0 1 N N N 89.160  212.852 320.267 -2.623  -0.487  0.372  CBY  JTD 44  
JTD CBZ  C35  C 0 1 N N N 88.011  212.075 320.918 -3.935  -0.419  1.156  CBZ  JTD 45  
JTD CCA  C36  C 0 1 N N N 86.972  211.654 319.891 -5.074  -0.032  0.210  CCA  JTD 46  
JTD CCB  C37  C 0 1 N N N 85.843  210.885 320.608 -6.387  0.035   0.994  CCB  JTD 47  
JTD CCC  C38  C 0 1 N N N 84.724  211.865 320.981 -7.526  0.422   0.049  CCC  JTD 48  
JTD CCD  C39  C 0 1 N N N 83.700  211.221 321.922 -8.838  0.489   0.832  CCD  JTD 49  
JTD CCE  C40  C 0 1 N N N 83.534  212.110 323.156 -9.977  0.877   -0.113 CCE  JTD 50  
JTD CCF  C41  C 0 1 N N N 82.334  211.667 323.999 -11.290 0.944   0.670  CCF  JTD 51  
JTD CCG  C42  C 0 1 N N N 82.686  210.438 324.834 -12.429 1.331   -0.275 CCG  JTD 52  
JTD CCH  C43  C 0 1 N N N 82.962  210.813 326.295 -13.741 1.398   0.508  CCH  JTD 53  
JTD CCI  C44  C 0 1 N N N 82.740  209.594 327.203 -14.880 1.785   -0.437 CCI  JTD 54  
JTD CCJ  C45  C 0 1 N N N 83.776  208.511 326.907 -16.192 1.853   0.347  CCJ  JTD 55  
JTD CCK  C46  C 0 1 N N N 83.489  207.255 327.749 -17.332 2.240   -0.599 CCK  JTD 56  
JTD CCL  C47  C 0 1 N N N 84.797  206.632 328.248 -18.644 2.307   0.185  CCL  JTD 57  
JTD CCM  C48  C 0 1 N N N 85.211  205.417 327.414 -19.783 2.694   -0.761 CCM  JTD 58  
JTD CCN  C49  C 0 1 N N N 85.888  205.825 326.105 -21.096 2.762   0.023  CCN  JTD 59  
JTD CCO  C50  C 0 1 N N N 87.267  205.158 325.995 -22.235 3.149   -0.923 CCO  JTD 60  
JTD CCP  C51  C 0 1 N N N 87.500  204.642 324.571 -23.547 3.216   -0.139 CCP  JTD 61  
JTD CCQ  C52  C 0 1 N N N 87.797  205.794 323.614 -24.686 3.603   -1.084 CCQ  JTD 62  
JTD CCR  C53  C 0 1 N N N 86.744  205.863 322.520 -25.998 3.671   -0.301 CCR  JTD 63  
JTD CCS  C54  C 0 1 N N N 87.108  206.988 321.542 -27.138 4.058   -1.246 CCS  JTD 64  
JTD H1   H1   H 0 1 N N N 95.879  221.075 322.451 6.857   -6.113  1.762  H1   JTD 65  
JTD H2   H2   H 0 1 N N N 97.537  217.849 325.351 1.941   -6.367  -0.454 H2   JTD 66  
JTD H3   H3   H 0 1 N N N 95.754  217.636 325.399 2.730   -7.663  0.477  H3   JTD 67  
JTD H4   H4   H 0 1 N N N 95.731  217.468 322.899 3.898   -4.876  0.057  H4   JTD 68  
JTD H5   H5   H 0 1 N N N 98.000  216.666 322.457 3.815   -6.130  -2.064 H5   JTD 69  
JTD H6   H6   H 0 1 N N N 96.897  217.932 320.695 5.830   -4.791  -1.592 H6   JTD 70  
JTD H7   H7   H 0 1 N N N 98.164  220.413 321.940 6.920   -7.365  -0.362 H7   JTD 71  
JTD H8   H8   H 0 1 N N N 84.424  224.914 310.116 16.565  14.355  -0.596 H8   JTD 72  
JTD H9   H9   H 0 1 N N N 83.143  223.816 309.498 17.598  14.433  -2.043 H9   JTD 73  
JTD H10  H10  H 0 1 N N N 83.411  223.977 311.267 15.827  14.496  -2.209 H10  JTD 74  
JTD H11  H11  H 0 1 N N N 85.400  222.796 309.249 16.698  12.251  -2.803 H11  JTD 75  
JTD H12  H12  H 0 1 N N N 85.668  222.957 311.018 17.436  12.111  -1.190 H12  JTD 76  
JTD H13  H13  H 0 1 N N N 83.749  221.477 311.461 15.195  12.314  -0.147 H13  JTD 77  
JTD H14  H14  H 0 1 N N N 83.428  221.345 309.699 14.458  12.454  -1.761 H14  JTD 78  
JTD H15  H15  H 0 1 N N N 84.754  219.476 309.806 15.329  10.210  -2.355 H15  JTD 79  
JTD H16  H16  H 0 1 N N N 86.120  220.642 309.845 16.067  10.070  -0.741 H16  JTD 80  
JTD H17  H17  H 0 1 N N N 86.333  220.504 312.194 13.826  10.273  0.301  H17  JTD 81  
JTD H18  H18  H 0 1 N N N 84.685  219.819 312.397 13.088  10.413  -1.313 H18  JTD 82  
JTD H19  H19  H 0 1 N N N 85.553  217.744 311.113 13.960  8.169   -1.906 H19  JTD 83  
JTD H20  H20  H 0 1 N N N 87.200  218.421 311.345 14.698  8.028   -0.293 H20  JTD 84  
JTD H21  H21  H 0 1 N N N 86.491  218.712 313.857 12.457  8.232   0.749  H21  JTD 85  
JTD H22  H22  H 0 1 N N N 85.160  217.572 313.463 11.719  8.372   -0.864 H22  JTD 86  
JTD H23  H23  H 0 1 N N N 86.799  215.868 312.748 12.590  6.128   -1.458 H23  JTD 87  
JTD H24  H24  H 0 1 N N N 88.149  217.011 313.062 13.328  5.987   0.156  H24  JTD 88  
JTD H25  H25  H 0 1 N N N 86.165  216.514 315.294 11.087  6.190   1.198  H25  JTD 89  
JTD H26  H26  H 0 1 N N N 87.347  215.215 314.919 10.350  6.331   -0.416 H26  JTD 90  
JTD H27  H27  H 0 1 N N N 89.173  217.043 315.043 11.221  4.087   -1.010 H27  JTD 91  
JTD H28  H28  H 0 1 N N N 87.916  218.106 315.761 11.959  3.946   0.604  H28  JTD 92  
JTD H29  H29  H 0 1 N N N 87.569  216.565 317.610 9.718   4.149   1.646  H29  JTD 93  
JTD H30  H30  H 0 1 N N N 88.613  215.323 316.840 8.980   4.290   0.033  H30  JTD 94  
JTD H31  H31  H 0 1 N N N 90.003  216.347 318.496 9.852   2.046   -0.561 H31  JTD 95  
JTD H32  H32  H 0 1 N N N 90.506  217.101 316.946 10.590  1.905   1.053  H32  JTD 96  
JTD H33  H33  H 0 1 N N N 89.437  219.146 317.441 8.349   2.108   2.095  H33  JTD 97  
JTD H34  H34  H 0 1 N N N 88.336  218.393 318.645 7.611   2.249   0.481  H34  JTD 98  
JTD H35  H35  H 0 1 N N N 90.078  219.789 319.748 8.483   0.004   -0.113 H35  JTD 99  
JTD H36  H36  H 0 1 N N N 90.239  218.058 320.198 9.220   -0.136  1.501  H36  JTD 100 
JTD H37  H37  H 0 1 N N N 92.129  217.754 318.780 6.939   0.142   2.515  H37  JTD 101 
JTD H38  H38  H 0 1 N N N 92.802  219.479 317.342 6.041   -0.039  -0.240 H38  JTD 102 
JTD H39  H39  H 0 1 N N N 93.740  219.480 319.482 7.205   -2.116  0.479  H39  JTD 103 
JTD H40  H40  H 0 1 N N N 92.878  221.295 320.669 8.144   -1.875  3.214  H40  JTD 104 
JTD H41  H41  H 0 1 N N N 91.729  218.898 321.711 5.573   -1.826  3.040  H41  JTD 105 
JTD H42  H42  H 0 1 N N N 93.483  220.611 322.266 6.568   -4.064  2.923  H42  JTD 106 
JTD H43  H43  H 0 1 N N N 93.748  219.081 323.168 4.838   -4.167  2.515  H43  JTD 107 
JTD H44  H44  H 0 1 N N N 96.852  221.405 320.265 8.744   -5.898  0.114  H44  JTD 108 
JTD H45  H45  H 0 1 N N N 99.165  217.453 320.425 7.288   -6.073  -2.990 H45  JTD 109 
JTD H46  H46  H 0 1 N N N 96.905  215.629 325.642 1.230   -6.384  1.826  H46  JTD 110 
JTD H47  H47  H 0 1 N N N 99.175  216.526 324.296 3.371   -8.212  -2.923 H47  JTD 111 
JTD H48  H48  H 0 1 N N N 100.070 217.918 324.995 5.119   -8.129  -3.247 H48  JTD 112 
JTD H49  H49  H 0 1 N N N 101.641 217.822 322.880 4.163   -10.415 -1.457 H49  JTD 113 
JTD H50  H50  H 0 1 N N N 100.009 215.156 322.436 6.264   -10.085 -3.762 H50  JTD 114 
JTD H51  H51  H 0 1 N N N 101.491 215.633 321.540 6.040   -11.579 -2.704 H51  JTD 115 
JTD H52  H52  H 0 1 N N N 101.341 215.235 324.681 3.648   -11.799 -3.520 H52  JTD 116 
JTD H53  H53  H 0 1 N N N 102.823 215.712 323.785 3.872   -10.305 -4.577 H53  JTD 117 
JTD H54  H54  H 0 1 N N N 93.682  217.142 320.349 4.840   -1.739  0.215  H54  JTD 118 
JTD H55  H55  H 0 1 N N N 93.725  215.055 320.848 2.490   -0.422  0.254  H55  JTD 119 
JTD H56  H56  H 0 1 N N N 94.179  214.970 322.584 2.194   -2.142  -0.094 H56  JTD 120 
JTD H57  H57  H 0 1 N N N 91.710  214.376 323.026 0.758   -2.302  1.921  H57  JTD 121 
JTD H58  H58  H 0 1 N N N 92.733  213.126 322.240 1.054   -0.582  2.269  H58  JTD 122 
JTD H59  H59  H 0 1 N N N 91.785  213.630 320.054 0.038   0.033   0.092  H59  JTD 123 
JTD H60  H60  H 0 1 N N N 90.912  215.059 320.706 -0.258  -1.688  -0.256 H60  JTD 124 
JTD H61  H61  H 0 1 N N N 89.609  213.642 322.219 -1.694  -1.848  1.760  H61  JTD 125 
JTD H62  H62  H 0 1 N N N 90.570  212.197 321.756 -1.398  -0.127  2.107  H62  JTD 126 
JTD H63  H63  H 0 1 N N N 89.640  212.245 319.486 -2.413  0.487   -0.070 H63  JTD 127 
JTD H64  H64  H 0 1 N N N 88.789  213.789 319.827 -2.709  -1.233  -0.417 H64  JTD 128 
JTD H65  H65  H 0 1 N N N 87.529  212.714 321.673 -4.145  -1.393  1.598  H65  JTD 129 
JTD H66  H66  H 0 1 N N N 88.418  211.176 321.404 -3.849  0.327   1.945  H66  JTD 130 
JTD H67  H67  H 0 1 N N N 87.440  211.004 319.137 -4.865  0.942   -0.232 H67  JTD 131 
JTD H68  H68  H 0 1 N N N 86.557  212.546 319.399 -5.161  -0.779  -0.579 H68  JTD 132 
JTD H69  H69  H 0 1 N N N 85.444  210.108 319.939 -6.596  -0.939  1.436  H69  JTD 133 
JTD H70  H70  H 0 1 N N N 86.240  210.415 321.520 -6.300  0.781   1.783  H70  JTD 134 
JTD H71  H71  H 0 1 N N N 85.167  212.739 321.480 -7.316  1.396   -0.394 H71  JTD 135 
JTD H72  H72  H 0 1 N N N 84.211  212.188 320.063 -7.612  -0.324  -0.741 H72  JTD 136 
JTD H73  H73  H 0 1 N N N 82.734  211.123 321.405 -9.048  -0.484  1.274  H73  JTD 137 
JTD H74  H74  H 0 1 N N N 84.055  210.226 322.229 -8.752  1.236   1.622  H74  JTD 138 
JTD H75  H75  H 0 1 N N N 84.446  212.048 323.769 -9.767  1.850   -0.555 H75  JTD 139 
JTD H76  H76  H 0 1 N N N 83.381  213.150 322.831 -10.064 0.130   -0.903 H76  JTD 140 
JTD H77  H77  H 0 1 N N N 82.041  212.488 324.670 -11.499 -0.030  1.112  H77  JTD 141 
JTD H78  H78  H 0 1 N N N 81.495  211.422 323.332 -11.203 1.690   1.460  H78  JTD 142 
JTD H79  H79  H 0 1 N N N 81.845  209.729 324.799 -12.219 2.305   -0.717 H79  JTD 143 
JTD H80  H80  H 0 1 N N N 83.584  209.963 324.411 -12.515 0.585   -1.065 H80  JTD 144 
JTD H81  H81  H 0 1 N N N 84.003  211.155 326.393 -13.951 0.424   0.950  H81  JTD 145 
JTD H82  H82  H 0 1 N N N 82.281  211.622 326.598 -13.655 2.145   1.298  H82  JTD 146 
JTD H83  H83  H 0 1 N N N 82.831  209.904 328.254 -14.670 2.759   -0.879 H83  JTD 147 
JTD H84  H84  H 0 1 N N N 81.733  209.189 327.026 -14.966 1.039   -1.227 H84  JTD 148 
JTD H85  H85  H 0 1 N N N 83.734  208.250 325.839 -16.402 0.879   0.789  H85  JTD 149 
JTD H86  H86  H 0 1 N N N 84.779  208.891 327.152 -16.106 2.599   1.136  H86  JTD 150 
JTD H87  H87  H 0 1 N N N 82.868  207.533 328.613 -17.122 3.214   -1.041 H87  JTD 151 
JTD H88  H88  H 0 1 N N N 82.951  206.521 327.132 -17.418 1.493   -1.388 H88  JTD 152 
JTD H89  H89  H 0 1 N N N 84.663  206.316 329.293 -18.854 1.333   0.627  H89  JTD 153 
JTD H90  H90  H 0 1 N N N 85.594  207.388 328.193 -18.558 3.054   0.974  H90  JTD 154 
JTD H91  H91  H 0 1 N N N 84.314  204.824 327.180 -19.573 3.668   -1.203 H91  JTD 155 
JTD H92  H92  H 0 1 N N N 85.912  204.805 328.001 -19.869 1.948   -1.550 H92  JTD 156 
JTD H93  H93  H 0 1 N N N 86.010  206.918 326.083 -21.305 1.788   0.465  H93  JTD 157 
JTD H94  H94  H 0 1 N N N 85.262  205.509 325.258 -21.009 3.508   0.812  H94  JTD 158 
JTD H95  H95  H 0 1 N N N 87.319  204.314 326.699 -22.025 4.123   -1.365 H95  JTD 159 
JTD H96  H96  H 0 1 N N N 88.046  205.893 326.246 -22.321 2.402   -1.712 H96  JTD 160 
JTD H97  H97  H 0 1 N N N 86.599  204.113 324.228 -23.757 2.242   0.303  H97  JTD 161 
JTD H98  H98  H 0 1 N N N 88.354  203.948 324.575 -23.461 3.963   0.651  H98  JTD 162 
JTD H99  H99  H 0 1 N N N 88.785  205.638 323.156 -24.476 4.577   -1.526 H99  JTD 163 
JTD H100 H100 H 0 0 N N N 87.798  206.740 324.176 -24.772 2.857   -1.874 H100 JTD 164 
JTD H101 H101 H 0 0 N N N 85.761  206.068 322.968 -26.208 2.697   0.141  H101 JTD 165 
JTD H102 H102 H 0 0 N N N 86.709  204.904 321.982 -25.912 4.417   0.489  H102 JTD 166 
JTD H103 H103 H 0 0 N N N 86.349  207.043 320.747 -28.072 4.106   -0.688 H103 JTD 167 
JTD H104 H104 H 0 0 N N N 87.144  207.946 322.082 -26.928 5.032   -1.688 H104 JTD 168 
JTD H105 H105 H 0 0 N N N 88.092  206.782 321.096 -27.224 3.311   -2.036 H105 JTD 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 
JTD CBS CBT  SING N N 1   
JTD CBS CBR  SING N N 2   
JTD CBQ CBR  SING N N 3   
JTD CBQ CBP  SING N N 4   
JTD CBO CBP  SING N N 5   
JTD CBO CBN  SING N N 6   
JTD CBN CBM  SING N N 7   
JTD CBM CBL  SING N N 8   
JTD CBL CBK  SING N N 9   
JTD CBK CBJ  SING N N 10  
JTD CBJ CBI  SING N N 11  
JTD OAR CAQ  SING N N 12  
JTD CBI CBH  SING N N 13  
JTD CBH CBG  SING N N 14  
JTD CAQ CBG  SING N N 15  
JTD CAQ CAP  SING N N 16  
JTD CAP OAS  SING N N 17  
JTD CAP CAN  SING N N 18  
JTD CCA CCB  SING N N 19  
JTD CCA CBZ  SING N N 20  
JTD O5  C6   SING N N 21  
JTD CBY CBZ  SING N N 22  
JTD CBY CBX  SING N N 23  
JTD O3  C5   SING N N 24  
JTD CCB CCC  SING N N 25  
JTD CBW CBX  SING N N 26  
JTD CBW CBV  SING N N 27  
JTD CCC CCD  SING N N 28  
JTD NAO CAN  SING N N 29  
JTD NAO CBE  SING N N 30  
JTD C5  C6   SING N N 31  
JTD C5  C4   SING N N 32  
JTD CAN CAM  SING N N 33  
JTD C6  C1   SING N N 34  
JTD CCS CCR  SING N N 35  
JTD O1  CAM  SING N N 36  
JTD O1  C1   SING N N 37  
JTD CBU CBE  SING N N 38  
JTD CBU CBV  SING N N 39  
JTD CCD CCE  SING N N 40  
JTD CBE OBF  DOUB N N 41  
JTD C1  O2   SING N N 42  
JTD CAV CAU  SING N N 43  
JTD CAV CAW  SING N N 44  
JTD CCR CCQ  SING N N 45  
JTD C4  O4   SING N N 46  
JTD C4  C3   SING N N 47  
JTD CCE CCF  SING N N 48  
JTD CAU CAW  SING N N 49  
JTD CAU CAT  SING N N 50  
JTD O4  CAT  SING N N 51  
JTD C3  O2   SING N N 52  
JTD C3  C2   SING N N 53  
JTD CCQ CCP  SING N N 54  
JTD CCF CCG  SING N N 55  
JTD CCP CCO  SING N N 56  
JTD O6  C2   SING N N 57  
JTD CCG CCH  SING N N 58  
JTD CCO CCN  SING N N 59  
JTD CCN CCM  SING N N 60  
JTD CCH CCI  SING N N 61  
JTD CCJ CCI  SING N N 62  
JTD CCJ CCK  SING N N 63  
JTD CCM CCL  SING N N 64  
JTD CCK CCL  SING N N 65  
JTD C1  H1   SING N N 66  
JTD C2  H2   SING N N 67  
JTD C2  H3   SING N N 68  
JTD C3  H4   SING N N 69  
JTD C4  H5   SING N N 70  
JTD C5  H6   SING N N 71  
JTD C6  H7   SING N N 72  
JTD CBT H8   SING N N 73  
JTD CBT H9   SING N N 74  
JTD CBT H10  SING N N 75  
JTD CBS H11  SING N N 76  
JTD CBS H12  SING N N 77  
JTD CBR H13  SING N N 78  
JTD CBR H14  SING N N 79  
JTD CBQ H15  SING N N 80  
JTD CBQ H16  SING N N 81  
JTD CBP H17  SING N N 82  
JTD CBP H18  SING N N 83  
JTD CBO H19  SING N N 84  
JTD CBO H20  SING N N 85  
JTD CBN H21  SING N N 86  
JTD CBN H22  SING N N 87  
JTD CBM H23  SING N N 88  
JTD CBM H24  SING N N 89  
JTD CBL H25  SING N N 90  
JTD CBL H26  SING N N 91  
JTD CBK H27  SING N N 92  
JTD CBK H28  SING N N 93  
JTD CBJ H29  SING N N 94  
JTD CBJ H30  SING N N 95  
JTD CBI H31  SING N N 96  
JTD CBI H32  SING N N 97  
JTD CBH H33  SING N N 98  
JTD CBH H34  SING N N 99  
JTD CBG H35  SING N N 100 
JTD CBG H36  SING N N 101 
JTD CAQ H37  SING N N 102 
JTD OAR H38  SING N N 103 
JTD CAP H39  SING N N 104 
JTD OAS H40  SING N N 105 
JTD CAN H41  SING N N 106 
JTD CAM H42  SING N N 107 
JTD CAM H43  SING N N 108 
JTD O5  H44  SING N N 109 
JTD O3  H45  SING N N 110 
JTD O6  H46  SING N N 111 
JTD CAT H47  SING N N 112 
JTD CAT H48  SING N N 113 
JTD CAU H49  SING N N 114 
JTD CAV H50  SING N N 115 
JTD CAV H51  SING N N 116 
JTD CAW H52  SING N N 117 
JTD CAW H53  SING N N 118 
JTD NAO H54  SING N N 119 
JTD CBU H55  SING N N 120 
JTD CBU H56  SING N N 121 
JTD CBV H57  SING N N 122 
JTD CBV H58  SING N N 123 
JTD CBW H59  SING N N 124 
JTD CBW H60  SING N N 125 
JTD CBX H61  SING N N 126 
JTD CBX H62  SING N N 127 
JTD CBY H63  SING N N 128 
JTD CBY H64  SING N N 129 
JTD CBZ H65  SING N N 130 
JTD CBZ H66  SING N N 131 
JTD CCA H67  SING N N 132 
JTD CCA H68  SING N N 133 
JTD CCB H69  SING N N 134 
JTD CCB H70  SING N N 135 
JTD CCC H71  SING N N 136 
JTD CCC H72  SING N N 137 
JTD CCD H73  SING N N 138 
JTD CCD H74  SING N N 139 
JTD CCE H75  SING N N 140 
JTD CCE H76  SING N N 141 
JTD CCF H77  SING N N 142 
JTD CCF H78  SING N N 143 
JTD CCG H79  SING N N 144 
JTD CCG H80  SING N N 145 
JTD CCH H81  SING N N 146 
JTD CCH H82  SING N N 147 
JTD CCI H83  SING N N 148 
JTD CCI H84  SING N N 149 
JTD CCJ H85  SING N N 150 
JTD CCJ H86  SING N N 151 
JTD CCK H87  SING N N 152 
JTD CCK H88  SING N N 153 
JTD CCL H89  SING N N 154 
JTD CCL H90  SING N N 155 
JTD CCM H91  SING N N 156 
JTD CCM H92  SING N N 157 
JTD CCN H93  SING N N 158 
JTD CCN H94  SING N N 159 
JTD CCO H95  SING N N 160 
JTD CCO H96  SING N N 161 
JTD CCP H97  SING N N 162 
JTD CCP H98  SING N N 163 
JTD CCQ H99  SING N N 164 
JTD CCQ H100 SING N N 165 
JTD CCR H101 SING N N 166 
JTD CCR H102 SING N N 167 
JTD CCS H103 SING N N 168 
JTD CCS H104 SING N N 169 
JTD CCS H105 SING N N 170 
# 
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 
JTD SMILES           ACDLabs              12.01 "C2(OC(CO)C(OCC1CC1)C(C2O)O)OCC(C(C(CCCCCCCCCCCCCC)O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC" 
JTD InChI            InChI                1.03  
;InChI=1S/C54H105NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-49(58)55-46(50(59)47(57)38-36-34-32-30-28-16-14-12-10-8-6-4-2)44-63-54-52(61)51(60)53(48(42-56)64-54)62-43-45-40-41-45/h45-48,50-54,56-57,59-61H,3-44H2,1-2H3,(H,55,58)/t46-,47+,48+,50-,51+,52+,53-,54-/m0/s1
;
JTD InChIKey         InChI                1.03  CVKVQMALSPWMOL-KGOGAPLFSA-N 
JTD SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCC2CC2)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC" 
JTD SMILES           CACTVS               3.385 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](OCC2CC2)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCCCCCCCCCCC" 
JTD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC2CC2)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O" 
JTD SMILES           "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OCC2CC2)O)O)C(C(CCCCCCCCCCCCCC)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 
JTD "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(2S,3S,4R)-1-{[4-O-(cyclopropylmethyl)-alpha-D-galactopyranosyl]oxy}-3,4-dihydroxyoctadecan-2-yl]hexacosanamide"                                                                  
JTD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(2~{S},3~{S},4~{R})-1-[(2~{S},3~{R},4~{R},5~{R},6~{R})-5-(cyclopropylmethoxy)-6-(hydroxymethyl)-3,4-bis(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)octadecan-2-yl]hexacosanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JTD "Create component" 2018-09-21 RCSB 
JTD "Initial release"  2019-01-09 RCSB 
# 
