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 #