data_JTV
# 
_chem_comp.id                                    JTV 
_chem_comp.name                                  "N-{(2S,3S,4R)-1-[(4-O-benzyl-alpha-D-galactopyranosyl)oxy]-3,4-dihydroxyoctadecan-2-yl}hexacosanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C57 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                        948.445 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JTV 
_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        6MIY 
_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 
JTV C3   C1   C 0 1 N N R 171.918 28.951 209.303 -3.934  5.411   0.246  C3   JTV 1   
JTV C4   C2   C 0 1 N N R 173.217 28.698 208.488 -4.455  5.924   -1.100 C4   JTV 2   
JTV C5   C3   C 0 1 N N R 173.132 29.425 207.149 -5.838  5.322   -1.365 C5   JTV 3   
JTV C6   C4   C 0 1 N N R 172.695 30.876 207.312 -6.771  5.683   -0.205 C6   JTV 4   
JTV C1   C5   C 0 1 N N S 171.393 30.943 208.065 -6.161  5.180   1.106  C1   JTV 5   
JTV C2   C6   C 0 1 N N N 172.004 28.519 210.779 -2.579  6.055   0.547  C2   JTV 6   
JTV CBT  C7   C 0 1 N N N 159.539 35.017 195.912 -16.198 -14.825 -1.860 CBT  JTV 7   
JTV CBS  C8   C 0 1 N N N 160.435 33.795 196.156 -16.186 -13.298 -1.942 CBS  JTV 8   
JTV CBR  C9   C 0 1 N N N 159.591 32.518 196.133 -14.869 -12.767 -1.372 CBR  JTV 9   
JTV CBQ  C10  C 0 1 N N N 160.491 31.279 195.989 -14.857 -11.239 -1.455 CBQ  JTV 10  
JTV CBP  C11  C 0 1 N N N 161.137 30.920 197.332 -13.540 -10.708 -0.885 CBP  JTV 11  
JTV CBO  C12  C 0 1 N N N 161.622 29.462 197.326 -13.528 -9.181  -0.967 CBO  JTV 12  
JTV CBN  C13  C 0 1 N N N 161.769 28.995 198.779 -12.211 -8.650  -0.397 CBN  JTV 13  
JTV CBM  C14  C 0 1 N N N 162.575 27.693 198.853 -12.198 -7.122  -0.479 CBM  JTV 14  
JTV CBL  C15  C 0 1 N N N 162.610 27.176 200.303 -10.882 -6.591  0.091  CBL  JTV 15  
JTV CBK  C16  C 0 1 N N N 163.631 27.961 201.151 -10.869 -5.063  0.009  CBK  JTV 16  
JTV CBJ  C17  C 0 1 N N N 163.777 27.299 202.535 -9.552  -4.532  0.579  CBJ  JTV 17  
JTV CBI  C18  C 0 1 N N N 165.016 27.832 203.282 -9.540  -3.005  0.496  CBI  JTV 18  
JTV CBH  C19  C 0 1 N N N 164.823 29.303 203.672 -8.223  -2.474  1.066  CBH  JTV 19  
JTV CBG  C20  C 0 1 N N N 165.708 29.682 204.874 -8.211  -0.946  0.984  CBG  JTV 20  
JTV CAQ  C21  C 0 1 N N R 167.199 29.733 204.493 -6.894  -0.415  1.554  CAQ  JTV 21  
JTV OAR  O1   O 0 1 N N N 167.389 30.433 203.254 -5.810  -0.847  0.730  OAR  JTV 22  
JTV CAP  C22  C 0 1 N N S 168.028 30.469 205.565 -6.932  1.114   1.587  CAP  JTV 23  
JTV OAS  O2   O 0 1 N N N 167.512 31.794 205.739 -8.017  1.546   2.412  OAS  JTV 24  
JTV CAN  C23  C 0 1 N N S 168.044 29.746 206.926 -5.615  1.645   2.157  CAN  JTV 25  
JTV CAM  C24  C 0 1 N N N 169.049 30.443 207.850 -5.705  3.164   2.318  CAM  JTV 26  
JTV O1   O3   O 0 1 N N N 170.369 30.273 207.307 -6.051  3.756   1.065  O1   JTV 27  
JTV O5   O4   O 0 1 N N N 172.513 31.474 206.016 -8.045  5.066   -0.407 O5   JTV 28  
JTV O3   O5   O 0 1 N N N 174.410 29.421 206.526 -6.364  5.852   -2.584 O3   JTV 29  
JTV O2   O6   O 0 1 N N N 171.598 30.349 209.351 -4.863  5.754   1.276  O2   JTV 30  
JTV O6   O7   O 0 1 N N N 171.976 27.092 210.895 -2.039  5.492   1.744  O6   JTV 31  
JTV O4   O8   O 0 1 N N N 174.410 29.144 209.164 -4.553  7.349   -1.062 O4   JTV 32  
JTV CAT  C25  C 0 1 N N N 175.101 28.120 209.920 -4.361  7.978   -2.331 CAT  JTV 33  
JTV CAU  C26  C 0 1 Y N N 176.118 27.492 209.185 -4.485  9.472   -2.175 CAU  JTV 34  
JTV CAV  C27  C 0 1 Y N N 176.165 26.095 209.100 -3.367  10.232  -1.888 CAV  JTV 35  
JTV CAW  C28  C 0 1 Y N N 177.182 25.463 208.381 -3.481  11.602  -1.744 CAW  JTV 36  
JTV CAX  C29  C 0 1 Y N N 178.162 26.225 207.748 -4.713  12.212  -1.888 CAX  JTV 37  
JTV CAY  C30  C 0 1 Y N N 178.123 27.617 207.835 -5.831  11.451  -2.176 CAY  JTV 38  
JTV CAZ  C31  C 0 1 Y N N 177.107 28.248 208.554 -5.716  10.082  -2.325 CAZ  JTV 39  
JTV NAO  N1   N 0 1 N N N 168.469 28.342 206.772 -4.519  1.314   1.243  NAO  JTV 40  
JTV CBE  C32  C 0 1 N N N 168.222 27.415 207.717 -3.260  1.209   1.711  CBE  JTV 41  
JTV OBF  O9   O 0 1 N N N 167.631 27.645 208.772 -3.034  1.388   2.889  OBF  JTV 42  
JTV CBU  C33  C 0 1 N N N 168.743 26.005 207.394 -2.132  0.869   0.771  CBU  JTV 43  
JTV CBV  C34  C 0 1 N N N 167.680 24.933 207.657 -0.817  0.812   1.551  CBV  JTV 44  
JTV CBW  C35  C 0 1 N N N 166.576 24.962 206.592 0.328   0.468   0.597  CBW  JTV 45  
JTV CBX  C36  C 0 1 N N N 165.441 24.060 207.087 1.643   0.410   1.377  CBX  JTV 46  
JTV CBY  C37  C 0 1 N N N 164.487 23.676 205.956 2.787   0.065   0.422  CBY  JTV 47  
JTV CBZ  C38  C 0 1 N N N 163.562 22.565 206.476 4.102   0.008   1.202  CBZ  JTV 48  
JTV CCA  C39  C 0 1 N N N 162.320 22.438 205.587 5.247   -0.337  0.248  CCA  JTV 49  
JTV CCB  C40  C 0 1 N N N 161.167 21.791 206.373 6.562   -0.394  1.028  CCB  JTV 50  
JTV CCC  C41  C 0 1 N N N 160.448 22.844 207.237 7.707   -0.739  0.073  CCC  JTV 51  
JTV CCD  C42  C 0 1 N N N 158.938 22.563 207.338 9.022   -0.796  0.853  CCD  JTV 52  
JTV CCE  C43  C 0 1 N N N 158.592 21.822 208.638 10.167  -1.141  -0.101 CCE  JTV 53  
JTV CCF  C44  C 0 1 N N N 158.551 22.792 209.828 11.481  -1.198  0.679  CCF  JTV 54  
JTV CCG  C45  C 0 1 N N N 157.934 22.092 211.051 12.626  -1.543  -0.276 CCG  JTV 55  
JTV CCH  C46  C 0 1 N N N 159.017 21.354 211.844 13.941  -1.600  0.504  CCH  JTV 56  
JTV CCI  C47  C 0 1 N N N 158.443 20.099 212.512 15.086  -1.945  -0.450 CCI  JTV 57  
JTV CCJ  C48  C 0 1 N N N 159.595 19.264 213.077 16.401  -2.002  0.330  CCJ  JTV 58  
JTV CCK  C49  C 0 1 N N N 159.105 17.882 213.514 17.546  -2.347  -0.625 CCK  JTV 59  
JTV CCL  C50  C 0 1 N N N 160.316 16.969 213.755 18.861  -2.404  0.155  CCL  JTV 60  
JTV CCM  C51  C 0 1 N N N 160.847 16.389 212.429 20.005  -2.749  -0.799 CCM  JTV 61  
JTV CCN  C52  C 0 1 N N N 162.355 16.635 212.308 21.320  -2.806  -0.019 CCN  JTV 62  
JTV CCO  C53  C 0 1 N N N 163.035 15.624 211.367 22.465  -3.151  -0.974 CCO  JTV 63  
JTV CCP  C54  C 0 1 N N N 162.495 15.693 209.933 23.780  -3.208  -0.193 CCP  JTV 64  
JTV CCQ  C55  C 0 1 N N N 162.855 17.016 209.263 24.925  -3.553  -1.148 CCQ  JTV 65  
JTV CCR  C56  C 0 1 N N N 162.597 16.898 207.757 26.240  -3.611  -0.368 CCR  JTV 66  
JTV CCS  C57  C 0 1 N N N 162.758 18.268 207.088 27.385  -3.955  -1.322 CCS  JTV 67  
JTV H1   H1   H 0 1 N N N 171.097 28.396 208.825 -3.821  4.328   0.204  H1   JTV 68  
JTV H2   H2   H 0 1 N N N 173.290 27.618 208.291 -3.769  5.626   -1.893 H2   JTV 69  
JTV H3   H3   H 0 1 N N N 172.400 28.906 206.513 -5.756  4.238   -1.443 H3   JTV 70  
JTV H4   H4   H 0 1 N N N 173.467 31.421 207.875 -6.893  6.765   -0.159 H4   JTV 71  
JTV H5   H5   H 0 1 N N N 171.119 32.001 208.191 -6.800  5.472   1.940  H5   JTV 72  
JTV H6   H6   H 0 1 N N N 172.942 28.897 211.211 -1.896  5.868   -0.282 H6   JTV 73  
JTV H7   H7   H 0 1 N N N 171.150 28.942 211.329 -2.707  7.129   0.676  H7   JTV 74  
JTV H8   H8   H 0 1 N N N 160.151 35.931 195.930 -15.365 -15.227 -2.436 H8   JTV 75  
JTV H9   H9   H 0 1 N N N 159.050 34.923 194.931 -16.102 -15.134 -0.819 H9   JTV 76  
JTV H10  H10  H 0 1 N N N 158.773 35.073 196.700 -17.136 -15.204 -2.266 H10  JTV 77  
JTV H11  H11  H 0 1 N N N 161.200 33.741 195.368 -16.282 -12.989 -2.983 H11  JTV 78  
JTV H12  H12  H 0 1 N N N 160.924 33.891 197.136 -17.020 -12.896 -1.366 H12  JTV 79  
JTV H13  H13  H 0 1 N N N 158.894 32.560 195.283 -14.773 -13.075 -0.331 H13  JTV 80  
JTV H14  H14  H 0 1 N N N 159.021 32.444 197.071 -14.036 -13.168 -1.949 H14  JTV 81  
JTV H15  H15  H 0 1 N N N 159.884 30.430 195.642 -14.953 -10.931 -2.496 H15  JTV 82  
JTV H16  H16  H 0 1 N N N 161.281 31.490 195.253 -15.690 -10.838 -0.878 H16  JTV 83  
JTV H17  H17  H 0 1 N N N 161.995 31.586 197.510 -13.444 -11.017 0.156  H17  JTV 84  
JTV H18  H18  H 0 1 N N N 160.397 31.052 198.136 -12.706 -11.110 -1.461 H18  JTV 85  
JTV H19  H19  H 0 1 N N N 160.889 28.829 196.805 -13.623 -8.872  -2.008 H19  JTV 86  
JTV H20  H20  H 0 1 N N N 162.594 29.396 196.814 -14.361 -8.779  -0.391 H20  JTV 87  
JTV H21  H21  H 0 1 N N N 162.288 29.774 199.357 -12.115 -8.958  0.644  H21  JTV 88  
JTV H22  H22  H 0 1 N N N 160.770 28.825 199.206 -11.377 -9.051  -0.973 H22  JTV 89  
JTV H23  H23  H 0 1 N N N 162.105 26.936 198.208 -12.294 -6.813  -1.520 H23  JTV 90  
JTV H24  H24  H 0 1 N N N 163.603 27.881 198.508 -13.032 -6.720  0.097  H24  JTV 91  
JTV H25  H25  H 0 1 N N N 161.611 27.290 200.749 -10.786 -6.900  1.132  H25  JTV 92  
JTV H26  H26  H 0 1 N N N 162.890 26.112 200.298 -10.048 -6.993  -0.485 H26  JTV 93  
JTV H27  H27  H 0 1 N N N 164.606 27.961 200.641 -10.965 -4.755  -1.032 H27  JTV 94  
JTV H28  H28  H 0 1 N N N 163.282 28.997 201.276 -11.703 -4.662  0.585  H28  JTV 95  
JTV H29  H29  H 0 1 N N N 162.878 27.514 203.132 -9.457  -4.841  1.620  H29  JTV 96  
JTV H30  H30  H 0 1 N N N 163.878 26.212 202.403 -8.719  -4.934  0.002  H30  JTV 97  
JTV H31  H31  H 0 1 N N N 165.173 27.235 204.192 -9.636  -2.696  -0.545 H31  JTV 98  
JTV H32  H32  H 0 1 N N N 165.897 27.744 202.629 -10.374 -2.603  1.073  H32  JTV 99  
JTV H33  H33  H 0 1 N N N 165.090 29.939 202.815 -8.127  -2.783  2.107  H33  JTV 100 
JTV H34  H34  H 0 1 N N N 163.768 29.468 203.937 -7.390  -2.876  0.490  H34  JTV 101 
JTV H35  H35  H 0 1 N N N 165.401 30.671 205.244 -8.307  -0.638  -0.057 H35  JTV 102 
JTV H36  H36  H 0 1 N N N 165.569 28.934 205.668 -9.044  -0.545  1.560  H36  JTV 103 
JTV H37  H37  H 0 1 N N N 167.575 28.703 204.405 -6.756  -0.797  2.566  H37  JTV 104 
JTV H38  H38  H 0 1 N N N 168.314 30.452 203.039 -5.867  -0.543  -0.187 H38  JTV 105 
JTV H39  H39  H 0 1 N N N 169.065 30.529 205.204 -7.070  1.496   0.576  H39  JTV 106 
JTV H40  H40  H 0 1 N N N 168.022 32.249 206.399 -8.000  1.180   3.307  H40  JTV 107 
JTV H41  H41  H 0 1 N N N 167.041 29.793 207.375 -5.429  1.187   3.128  H41  JTV 108 
JTV H42  H42  H 0 1 N N N 168.811 31.515 207.915 -6.468  3.406   3.058  H42  JTV 109 
JTV H43  H43  H 0 1 N N N 169.001 29.995 208.854 -4.742  3.551   2.650  H43  JTV 110 
JTV H44  H44  H 0 1 N N N 172.241 32.378 206.119 -8.687  5.253   0.292  H44  JTV 111 
JTV H45  H45  H 0 1 N N N 174.705 28.525 206.413 -7.243  5.518   -2.811 H45  JTV 112 
JTV H46  H46  H 0 1 N N N 172.030 26.847 211.811 -1.179  5.854   1.996  H46  JTV 113 
JTV H47  H47  H 0 1 N N N 175.548 28.583 210.812 -3.369  7.734   -2.711 H47  JTV 114 
JTV H48  H48  H 0 1 N N N 174.370 27.359 210.229 -5.116  7.622   -3.032 H48  JTV 115 
JTV H49  H49  H 0 1 N N N 175.409 25.502 209.594 -2.404  9.756   -1.775 H49  JTV 116 
JTV H50  H50  H 0 1 N N N 177.209 24.385 208.316 -2.608  12.196  -1.520 H50  JTV 117 
JTV H51  H51  H 0 1 N N N 178.950 25.739 207.191 -4.803  13.282  -1.771 H51  JTV 118 
JTV H52  H52  H 0 1 N N N 178.882 28.208 207.344 -6.794  11.928  -2.288 H52  JTV 119 
JTV H53  H53  H 0 1 N N N 177.086 29.326 208.622 -6.590  9.488   -2.549 H53  JTV 120 
JTV H54  H54  H 0 1 N N N 168.955 28.070 205.941 -4.700  1.171   0.301  H54  JTV 121 
JTV H55  H55  H 0 1 N N N 169.622 25.797 208.022 -2.323  -0.099  0.310  H55  JTV 122 
JTV H56  H56  H 0 1 N N N 169.033 25.967 206.334 -2.062  1.633   -0.003 H56  JTV 123 
JTV H57  H57  H 0 1 N N N 167.229 25.112 208.644 -0.626  1.781   2.013  H57  JTV 124 
JTV H58  H58  H 0 1 N N N 168.160 23.943 207.647 -0.887  0.049   2.326  H58  JTV 125 
JTV H59  H59  H 0 1 N N N 166.966 24.585 205.635 0.137   -0.501  0.135  H59  JTV 126 
JTV H60  H60  H 0 1 N N N 166.209 25.990 206.459 0.398   1.231   -0.178 H60  JTV 127 
JTV H61  H61  H 0 1 N N N 164.875 24.594 207.864 1.834   1.379   1.838  H61  JTV 128 
JTV H62  H62  H 0 1 N N N 165.875 23.144 207.514 1.572   -0.354  2.151  H62  JTV 129 
JTV H63  H63  H 0 1 N N N 165.060 23.311 205.091 2.596   -0.904  -0.039 H63  JTV 130 
JTV H64  H64  H 0 1 N N N 163.890 24.550 205.657 2.857   0.829   -0.352 H64  JTV 131 
JTV H65  H65  H 0 1 N N N 163.249 22.806 207.503 4.293   0.977   1.664  H65  JTV 132 
JTV H66  H66  H 0 1 N N N 164.107 21.610 206.474 4.032   -0.756  1.977  H66  JTV 133 
JTV H67  H67  H 0 1 N N N 162.560 21.813 204.714 5.056   -1.306  -0.214 H67  JTV 134 
JTV H68  H68  H 0 1 N N N 162.012 23.438 205.248 5.317   0.427   -0.527 H68  JTV 135 
JTV H69  H69  H 0 1 N N N 160.449 21.351 205.666 6.753   0.575   1.489  H69  JTV 136 
JTV H70  H70  H 0 1 N N N 161.571 21.002 207.025 6.492   -1.158  1.802  H70  JTV 137 
JTV H71  H71  H 0 1 N N N 160.881 22.832 208.248 7.516   -1.708  -0.388 H71  JTV 138 
JTV H72  H72  H 0 1 N N N 160.597 23.836 206.786 7.777   0.025   -0.701 H72  JTV 139 
JTV H73  H73  H 0 1 N N N 158.394 23.519 207.315 9.213   0.173   1.315  H73  JTV 140 
JTV H74  H74  H 0 1 N N N 158.631 21.945 206.481 8.952   -1.560  1.628  H74  JTV 141 
JTV H75  H75  H 0 1 N N N 157.607 21.344 208.529 9.975   -2.110  -0.563 H75  JTV 142 
JTV H76  H76  H 0 1 N N N 159.354 21.052 208.827 10.236  -0.377  -0.876 H76  JTV 143 
JTV H77  H77  H 0 1 N N N 159.574 23.116 210.070 11.672  -0.229  1.140  H77  JTV 144 
JTV H78  H78  H 0 1 N N N 157.942 23.669 209.563 11.411  -1.962  1.453  H78  JTV 145 
JTV H79  H79  H 0 1 N N N 157.459 22.844 211.698 12.435  -2.512  -0.737 H79  JTV 146 
JTV H80  H80  H 0 1 N N N 157.177 21.370 210.712 12.696  -0.779  -1.050 H80  JTV 147 
JTV H81  H81  H 0 1 N N N 159.827 21.060 211.161 14.132  -0.631  0.966  H81  JTV 148 
JTV H82  H82  H 0 1 N N N 159.416 22.025 212.619 13.871  -2.364  1.279  H82  JTV 149 
JTV H83  H83  H 0 1 N N N 157.766 20.392 213.327 14.895  -2.914  -0.912 H83  JTV 150 
JTV H84  H84  H 0 1 N N N 157.888 19.507 211.769 15.156  -1.181  -1.225 H84  JTV 151 
JTV H85  H85  H 0 1 N N N 160.367 19.144 212.302 16.592  -1.033  0.791  H85  JTV 152 
JTV H86  H86  H 0 1 N N N 160.025 19.785 213.945 16.331  -2.766  1.104  H86  JTV 153 
JTV H87  H87  H 0 1 N N N 158.524 17.975 214.443 17.355  -3.316  -1.086 H87  JTV 154 
JTV H88  H88  H 0 1 N N N 158.470 17.451 212.726 17.616  -1.583  -1.399 H88  JTV 155 
JTV H89  H89  H 0 1 N N N 160.016 16.141 214.415 19.052  -1.435  0.617  H89  JTV 156 
JTV H90  H90  H 0 1 N N N 161.115 17.552 214.238 18.791  -3.168  0.930  H90  JTV 157 
JTV H91  H91  H 0 1 N N N 160.331 16.875 211.588 19.814  -3.718  -1.261 H91  JTV 158 
JTV H92  H92  H 0 1 N N N 160.652 15.307 212.402 20.075  -1.985  -1.574 H92  JTV 159 
JTV H93  H93  H 0 1 N N N 162.809 16.551 213.306 21.511  -1.837  0.442  H93  JTV 160 
JTV H94  H94  H 0 1 N N N 162.518 17.650 211.916 21.250  -3.570  0.756  H94  JTV 161 
JTV H95  H95  H 0 1 N N N 162.865 14.610 211.758 22.274  -4.120  -1.435 H95  JTV 162 
JTV H96  H96  H 0 1 N N N 164.115 15.833 211.347 22.535  -2.387  -1.748 H96  JTV 163 
JTV H97  H97  H 0 1 N N N 161.400 15.591 209.958 23.971  -2.240  0.268  H97  JTV 164 
JTV H98  H98  H 0 1 N N N 162.927 14.867 209.348 23.710  -3.972  0.581  H98  JTV 165 
JTV H99  H99  H 0 1 N N N 163.917 17.242 209.439 24.734  -4.522  -1.610 H99  JTV 166 
JTV H100 H100 H 0 0 N N N 162.235 17.822 209.682 24.995  -2.789  -1.923 H100 JTV 167 
JTV H101 H101 H 0 0 N N N 161.574 16.529 207.591 26.431  -2.642  0.094  H101 JTV 168 
JTV H102 H102 H 0 0 N N N 163.317 16.192 207.318 26.170  -4.374  0.407  H102 JTV 169 
JTV H103 H103 H 0 0 N N N 162.571 18.174 206.008 27.194  -4.924  -1.784 H103 JTV 170 
JTV H104 H104 H 0 0 N N N 162.038 18.976 207.524 27.455  -3.192  -2.097 H104 JTV 171 
JTV H105 H105 H 0 0 N N N 163.781 18.638 207.252 28.321  -3.996  -0.767 H105 JTV 172 
# 
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 
JTV CBT CBS  SING N N 1   
JTV CBQ CBR  SING N N 2   
JTV CBQ CBP  SING N N 3   
JTV CBR CBS  SING N N 4   
JTV CBO CBP  SING N N 5   
JTV CBO CBN  SING N N 6   
JTV CBN CBM  SING N N 7   
JTV CBM CBL  SING N N 8   
JTV CBL CBK  SING N N 9   
JTV CBK CBJ  SING N N 10  
JTV CBJ CBI  SING N N 11  
JTV OAR CAQ  SING N N 12  
JTV CBI CBH  SING N N 13  
JTV CBH CBG  SING N N 14  
JTV CAQ CBG  SING N N 15  
JTV CAQ CAP  SING N N 16  
JTV CAP OAS  SING N N 17  
JTV CAP CAN  SING N N 18  
JTV CCA CCB  SING N N 19  
JTV CCA CBZ  SING N N 20  
JTV CBY CBZ  SING N N 21  
JTV CBY CBX  SING N N 22  
JTV O5  C6   SING N N 23  
JTV CCB CCC  SING N N 24  
JTV O3  C5   SING N N 25  
JTV CBW CBX  SING N N 26  
JTV CBW CBV  SING N N 27  
JTV NAO CAN  SING N N 28  
JTV NAO CBE  SING N N 29  
JTV CAN CAM  SING N N 30  
JTV CCS CCR  SING N N 31  
JTV C5  C6   SING N N 32  
JTV C5  C4   SING N N 33  
JTV CCC CCD  SING N N 34  
JTV O1  CAM  SING N N 35  
JTV O1  C1   SING N N 36  
JTV C6  C1   SING N N 37  
JTV CCD CCE  SING N N 38  
JTV CBU CBV  SING N N 39  
JTV CBU CBE  SING N N 40  
JTV CBE OBF  DOUB N N 41  
JTV CAX CAY  DOUB Y N 42  
JTV CAX CAW  SING Y N 43  
JTV CCR CCQ  SING N N 44  
JTV CAY CAZ  SING Y N 45  
JTV C1  O2   SING N N 46  
JTV CAW CAV  DOUB Y N 47  
JTV C4  O4   SING N N 48  
JTV C4  C3   SING N N 49  
JTV CAZ CAU  DOUB Y N 50  
JTV CCE CCF  SING N N 51  
JTV CAV CAU  SING Y N 52  
JTV O4  CAT  SING N N 53  
JTV CAU CAT  SING N N 54  
JTV CCQ CCP  SING N N 55  
JTV C3  O2   SING N N 56  
JTV C3  C2   SING N N 57  
JTV CCF CCG  SING N N 58  
JTV CCP CCO  SING N N 59  
JTV C2  O6   SING N N 60  
JTV CCG CCH  SING N N 61  
JTV CCO CCN  SING N N 62  
JTV CCH CCI  SING N N 63  
JTV CCN CCM  SING N N 64  
JTV CCM CCL  SING N N 65  
JTV CCI CCJ  SING N N 66  
JTV CCJ CCK  SING N N 67  
JTV CCK CCL  SING N N 68  
JTV C3  H1   SING N N 69  
JTV C4  H2   SING N N 70  
JTV C5  H3   SING N N 71  
JTV C6  H4   SING N N 72  
JTV C1  H5   SING N N 73  
JTV C2  H6   SING N N 74  
JTV C2  H7   SING N N 75  
JTV CBT H8   SING N N 76  
JTV CBT H9   SING N N 77  
JTV CBT H10  SING N N 78  
JTV CBS H11  SING N N 79  
JTV CBS H12  SING N N 80  
JTV CBR H13  SING N N 81  
JTV CBR H14  SING N N 82  
JTV CBQ H15  SING N N 83  
JTV CBQ H16  SING N N 84  
JTV CBP H17  SING N N 85  
JTV CBP H18  SING N N 86  
JTV CBO H19  SING N N 87  
JTV CBO H20  SING N N 88  
JTV CBN H21  SING N N 89  
JTV CBN H22  SING N N 90  
JTV CBM H23  SING N N 91  
JTV CBM H24  SING N N 92  
JTV CBL H25  SING N N 93  
JTV CBL H26  SING N N 94  
JTV CBK H27  SING N N 95  
JTV CBK H28  SING N N 96  
JTV CBJ H29  SING N N 97  
JTV CBJ H30  SING N N 98  
JTV CBI H31  SING N N 99  
JTV CBI H32  SING N N 100 
JTV CBH H33  SING N N 101 
JTV CBH H34  SING N N 102 
JTV CBG H35  SING N N 103 
JTV CBG H36  SING N N 104 
JTV CAQ H37  SING N N 105 
JTV OAR H38  SING N N 106 
JTV CAP H39  SING N N 107 
JTV OAS H40  SING N N 108 
JTV CAN H41  SING N N 109 
JTV CAM H42  SING N N 110 
JTV CAM H43  SING N N 111 
JTV O5  H44  SING N N 112 
JTV O3  H45  SING N N 113 
JTV O6  H46  SING N N 114 
JTV CAT H47  SING N N 115 
JTV CAT H48  SING N N 116 
JTV CAV H49  SING N N 117 
JTV CAW H50  SING N N 118 
JTV CAX H51  SING N N 119 
JTV CAY H52  SING N N 120 
JTV CAZ H53  SING N N 121 
JTV NAO H54  SING N N 122 
JTV CBU H55  SING N N 123 
JTV CBU H56  SING N N 124 
JTV CBV H57  SING N N 125 
JTV CBV H58  SING N N 126 
JTV CBW H59  SING N N 127 
JTV CBW H60  SING N N 128 
JTV CBX H61  SING N N 129 
JTV CBX H62  SING N N 130 
JTV CBY H63  SING N N 131 
JTV CBY H64  SING N N 132 
JTV CBZ H65  SING N N 133 
JTV CBZ H66  SING N N 134 
JTV CCA H67  SING N N 135 
JTV CCA H68  SING N N 136 
JTV CCB H69  SING N N 137 
JTV CCB H70  SING N N 138 
JTV CCC H71  SING N N 139 
JTV CCC H72  SING N N 140 
JTV CCD H73  SING N N 141 
JTV CCD H74  SING N N 142 
JTV CCE H75  SING N N 143 
JTV CCE H76  SING N N 144 
JTV CCF H77  SING N N 145 
JTV CCF H78  SING N N 146 
JTV CCG H79  SING N N 147 
JTV CCG H80  SING N N 148 
JTV CCH H81  SING N N 149 
JTV CCH H82  SING N N 150 
JTV CCI H83  SING N N 151 
JTV CCI H84  SING N N 152 
JTV CCJ H85  SING N N 153 
JTV CCJ H86  SING N N 154 
JTV CCK H87  SING N N 155 
JTV CCK H88  SING N N 156 
JTV CCL H89  SING N N 157 
JTV CCL H90  SING N N 158 
JTV CCM H91  SING N N 159 
JTV CCM H92  SING N N 160 
JTV CCN H93  SING N N 161 
JTV CCN H94  SING N N 162 
JTV CCO H95  SING N N 163 
JTV CCO H96  SING N N 164 
JTV CCP H97  SING N N 165 
JTV CCP H98  SING N N 166 
JTV CCQ H99  SING N N 167 
JTV CCQ H100 SING N N 168 
JTV CCR H101 SING N N 169 
JTV CCR H102 SING N N 170 
JTV CCS H103 SING N N 171 
JTV CCS H104 SING N N 172 
JTV CCS H105 SING N N 173 
# 
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 
JTV SMILES           ACDLabs              12.01 "C1(OC(C(C(C1OCc2ccccc2)O)O)OCC(C(C(CCCCCCCCCCCCCC)O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)CO" 
JTV InChI            InChI                1.03  
;InChI=1S/C57H105NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-40-44-52(61)58-49(53(62)50(60)43-39-34-32-30-28-16-14-12-10-8-6-4-2)47-66-57-55(64)54(63)56(51(45-59)67-57)65-46-48-41-37-36-38-42-48/h36-38,41-42,49-51,53-57,59-60,62-64H,3-35,39-40,43-47H2,1-2H3,(H,58,61)/t49-,50+,51+,53-,54+,55+,56-,57-/m0/s1
;
JTV InChIKey         InChI                1.03  XDALVMZANJGPPV-VSVWWTSQSA-N 
JTV SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCc2ccccc2)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC" 
JTV SMILES           CACTVS               3.385 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](OCc2ccccc2)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCCCCCCCCCCC" 
JTV 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)OCc2ccccc2)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O" 
JTV SMILES           "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OCc2ccccc2)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 
JTV "SYSTEMATIC NAME" ACDLabs              12.01 "N-{(2S,3S,4R)-1-[(4-O-benzyl-alpha-D-galactopyranosyl)oxy]-3,4-dihydroxyoctadecan-2-yl}hexacosanamide"                                                                         
JTV "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})-6-(hydroxymethyl)-3,4-bis(oxidanyl)-5-phenylmethoxy-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 
JTV "Create component" 2018-09-21 RCSB 
JTV "Initial release"  2019-01-09 RCSB 
# 
