data_JTM # _chem_comp.id JTM _chem_comp.name "N-[(2S,3S,4R)-1-({4-O-[(4-chlorophenyl)methyl]-alpha-D-galactopyranosyl}oxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C57 H104 Cl 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 982.890 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JTM _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 6MJ6 _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 JTM C1 C1 C 0 1 N N S 96.215 219.882 322.767 6.106 -4.511 1.272 C1 JTM 1 JTM C2 C2 C 0 1 N N N 96.939 217.573 325.500 2.549 -5.489 0.728 C2 JTM 2 JTM C3 C3 C 0 1 N N R 96.766 217.886 324.006 3.887 -4.817 0.415 C3 JTM 3 JTM C4 C4 C 0 1 N N R 98.038 217.660 323.177 4.423 -5.344 -0.919 C4 JTM 4 JTM C5 C5 C 0 1 N N R 97.854 218.284 321.816 5.791 -4.713 -1.196 C5 JTM 5 JTM C6 C6 C 0 1 N N R 97.468 219.757 321.958 6.731 -5.026 -0.028 C6 JTM 6 JTM CBT C7 C 0 1 N N N 83.999 224.065 310.789 15.636 15.680 -2.086 CBT JTM 7 JTM CBS C8 C 0 1 N N N 85.066 222.996 311.052 15.663 14.151 -2.137 CBS JTM 8 JTM CBR C9 C 0 1 N N N 84.451 221.609 310.896 14.359 13.598 -1.558 CBR JTM 9 JTM CBQ C10 C 0 1 N N N 85.529 220.507 310.917 14.386 12.069 -1.609 CBQ JTM 10 JTM CBP C11 C 0 1 N N N 85.645 219.878 312.307 13.082 11.517 -1.031 CBP JTM 11 JTM CBO C12 C 0 1 N N N 86.299 218.485 312.248 13.109 9.988 -1.082 CBO JTM 12 JTM CBN C13 C 0 1 N N N 86.271 217.924 313.678 11.804 9.435 -0.503 CBN JTM 13 JTM CBM C14 C 0 1 N N N 87.264 216.782 313.890 11.831 7.906 -0.554 CBM JTM 14 JTM CBL C15 C 0 1 N N N 87.227 216.350 315.376 10.527 7.354 0.024 CBL JTM 15 JTM CBK C16 C 0 1 N N N 88.365 217.005 316.194 10.554 5.825 -0.027 CBK JTM 16 JTM CBJ C17 C 0 1 N N N 88.498 216.323 317.573 9.250 5.272 0.552 CBJ JTM 17 JTM CBI C18 C 0 1 N N N 89.721 216.854 318.349 9.277 3.743 0.501 CBI JTM 18 JTM CBH C19 C 0 1 N N N 89.439 218.264 318.898 7.973 3.191 1.079 CBH JTM 19 JTM CBG C20 C 0 1 N N N 90.441 218.671 319.991 8.000 1.662 1.028 CBG JTM 20 JTM CAQ C21 C 0 1 N N R 91.896 218.610 319.488 6.695 1.109 1.607 CAQ JTM 21 JTM OAR O1 O 0 1 N N N 92.005 219.277 318.219 5.602 1.496 0.772 OAR JTM 22 JTM CAP C22 C 0 1 N N S 92.857 219.309 320.472 6.773 -0.418 1.671 CAP JTM 23 JTM OAS O2 O 0 1 N N N 92.451 220.651 320.647 7.866 -0.805 2.506 OAS JTM 24 JTM CAN C23 C 0 1 N N S 92.886 218.653 321.854 5.468 -0.970 2.250 CAN JTM 25 JTM CAM C24 C 0 1 N N N 93.911 219.359 322.738 5.596 -2.483 2.442 CAM JTM 26 JTM O1 O3 O 0 1 N N N 95.166 219.254 322.081 5.960 -3.092 1.202 O1 JTM 27 JTM O5 O4 O 0 1 N N N 97.253 220.360 320.672 7.989 -4.381 -0.241 O5 JTM 28 JTM O3 O5 O 0 1 N N N 99.095 218.203 321.094 6.332 -5.254 -2.403 O3 JTM 29 JTM O2 O6 O 0 1 N N N 96.407 219.262 324.032 4.824 -5.114 1.453 O2 JTM 30 JTM O6 O7 O 0 1 N N N 97.243 216.198 325.686 1.993 -4.915 1.913 O6 JTM 31 JTM O4 O8 O 0 1 N N N 99.195 218.298 323.745 4.558 -6.765 -0.852 O4 JTM 32 JTM CAT C25 C 0 1 N N N 100.085 217.535 324.571 4.383 -7.425 -2.108 CAT JTM 33 JTM CAU C26 C 0 1 Y N N 100.837 216.553 323.909 4.545 -8.911 -1.921 CAU JTM 34 JTM CAV C27 C 0 1 Y N N 100.450 215.218 324.029 3.446 -9.694 -1.619 CAV JTM 35 JTM CAW C28 C 0 1 Y N N 101.192 214.218 323.412 3.595 -11.057 -1.447 CAW JTM 36 JTM CAX C29 C 0 1 Y N N 102.339 214.534 322.683 4.843 -11.639 -1.578 CAX JTM 37 JTM CL CL1 CL 0 0 N N N 103.233 213.201 321.919 5.030 -13.351 -1.363 CL JTM 38 JTM CAY C30 C 0 1 Y N N 102.750 215.864 322.564 5.942 -10.856 -1.880 CAY JTM 39 JTM CAZ C31 C 0 1 Y N N 101.998 216.872 323.185 5.792 -9.493 -2.056 CAZ JTM 40 JTM NAO N1 N 0 1 N N N 93.292 217.245 321.751 4.366 -0.687 1.327 NAO JTM 41 JTM CBE C32 C 0 1 N N N 92.889 216.358 322.669 3.103 -0.604 1.791 CBE JTM 42 JTM OBF O9 O 0 1 N N N 92.160 216.638 323.630 2.879 -0.765 2.972 OBF JTM 43 JTM CBU C33 C 0 1 N N N 93.411 214.941 322.435 1.970 -0.313 0.842 CBU JTM 44 JTM CBV C34 C 0 1 N N N 92.313 213.905 322.633 0.652 -0.274 1.618 CBV JTM 45 JTM CBW C35 C 0 1 N N N 91.302 213.924 321.476 -0.499 0.022 0.655 CBW JTM 46 JTM CBX C36 C 0 1 N N N 90.363 212.741 321.711 -1.817 0.062 1.431 CBX JTM 47 JTM CBY C37 C 0 1 N N N 89.162 212.750 320.766 -2.968 0.358 0.467 CBY JTM 48 JTM CBZ C38 C 0 1 N N N 88.095 211.809 321.351 -4.286 0.397 1.244 CBZ JTM 49 JTM CCA C39 C 0 1 N N N 86.879 211.793 320.435 -5.437 0.693 0.280 CCA JTM 50 JTM CCB C40 C 0 1 N N N 85.789 210.872 321.004 -6.754 0.733 1.057 CCB JTM 51 JTM CCC C41 C 0 1 N N N 85.098 211.534 322.207 -7.905 1.028 0.093 CCC JTM 52 JTM CCD C42 C 0 1 N N N 83.576 211.433 322.118 -9.223 1.068 0.870 CCD JTM 53 JTM CCE C43 C 0 1 N N N 83.000 210.797 323.383 -10.374 1.364 -0.094 CCE JTM 54 JTM CCF C44 C 0 1 N N N 83.125 211.739 324.583 -11.692 1.403 0.683 CCF JTM 55 JTM CCG C45 C 0 1 N N N 82.490 211.075 325.817 -12.843 1.699 -0.281 CCG JTM 56 JTM CCH C46 C 0 1 N N N 83.541 210.287 326.579 -14.161 1.738 0.495 CCH JTM 57 JTM CCI C47 C 0 1 N N N 82.895 209.188 327.420 -15.312 2.034 -0.468 CCI JTM 58 JTM CCJ C48 C 0 1 N N N 84.013 208.283 327.944 -16.630 2.074 0.308 CCJ JTM 59 JTM CCK C49 C 0 1 N N N 83.498 206.902 328.348 -17.781 2.370 -0.655 CCK JTM 60 JTM CCL C50 C 0 1 N N N 84.706 206.008 328.668 -19.098 2.409 0.121 CCL JTM 61 JTM CCM C51 C 0 1 N N N 85.287 205.350 327.400 -20.250 2.705 -0.842 CCM JTM 62 JTM CCN C52 C 0 1 N N N 86.665 205.915 327.080 -21.567 2.745 -0.066 CCN JTM 63 JTM CCO C53 C 0 1 N N N 87.574 204.879 326.388 -22.718 3.040 -1.030 CCO JTM 64 JTM CCP C54 C 0 1 N N N 87.260 204.646 324.894 -24.036 3.080 -0.253 CCP JTM 65 JTM CCQ C55 C 0 1 N N N 87.089 205.952 324.111 -25.187 3.376 -1.217 CCQ JTM 66 JTM CCR C56 C 0 1 N N N 87.265 205.676 322.625 -26.505 3.415 -0.440 CCR JTM 67 JTM CCS C57 C 0 1 N N N 87.265 207.000 321.852 -27.656 3.711 -1.404 CCS JTM 68 JTM H1 H1 H 0 1 N N N 95.989 220.950 322.906 6.751 -4.769 2.112 H1 JTM 69 JTM H2 H2 H 0 1 N N N 97.759 218.184 325.906 1.862 -5.337 -0.105 H2 JTM 70 JTM H3 H3 H 0 1 N N N 96.006 217.813 326.031 2.704 -6.557 0.880 H3 JTM 71 JTM H4 H4 H 0 1 N N N 95.949 217.273 323.597 3.747 -3.739 0.350 H4 JTM 72 JTM H5 H5 H 0 1 N N N 98.209 216.579 323.066 3.731 -5.081 -1.719 H5 JTM 73 JTM H6 H6 H 0 1 N N N 97.058 217.752 321.274 5.681 -3.633 -1.296 H6 JTM 74 JTM H7 H7 H 0 1 N N N 98.282 220.281 322.481 6.880 -6.103 0.041 H7 JTM 75 JTM H8 H8 H 0 1 N N N 84.445 225.064 310.902 15.530 16.007 -1.052 H8 JTM 76 JTM H9 H9 H 0 1 N N N 83.610 223.951 309.766 16.565 16.073 -2.498 H9 JTM 77 JTM H10 H10 H 0 1 N N N 83.176 223.947 311.510 14.794 16.048 -2.672 H10 JTM 78 JTM H11 H11 H 0 1 N N N 85.888 223.115 310.331 15.769 13.823 -3.171 H11 JTM 79 JTM H12 H12 H 0 1 N N N 85.455 223.111 312.074 16.505 13.782 -1.551 H12 JTM 80 JTM H13 H13 H 0 1 N N N 83.911 221.563 309.939 14.253 13.925 -0.524 H13 JTM 81 JTM H14 H14 H 0 1 N N N 83.746 221.435 311.723 13.517 13.966 -2.144 H14 JTM 82 JTM H15 H15 H 0 1 N N N 85.259 219.726 310.191 14.492 11.742 -2.644 H15 JTM 83 JTM H16 H16 H 0 1 N N N 86.498 220.947 310.639 15.228 11.701 -1.023 H16 JTM 84 JTM H17 H17 H 0 1 N N N 86.257 220.533 312.945 12.976 11.844 0.004 H17 JTM 85 JTM H18 H18 H 0 1 N N N 84.638 219.781 312.740 12.240 11.885 -1.617 H18 JTM 86 JTM H19 H19 H 0 1 N N N 85.732 217.828 311.572 13.215 9.660 -2.116 H19 JTM 87 JTM H20 H20 H 0 1 N N N 87.337 218.568 311.893 13.951 9.619 -0.496 H20 JTM 88 JTM H21 H21 H 0 1 N N N 86.516 218.736 314.378 11.698 9.762 0.531 H21 JTM 89 JTM H22 H22 H 0 1 N N N 85.258 217.551 313.889 10.962 9.803 -1.089 H22 JTM 90 JTM H23 H23 H 0 1 N N N 86.988 215.930 313.251 11.938 7.579 -1.589 H23 JTM 91 JTM H24 H24 H 0 1 N N N 88.277 217.122 313.630 12.674 7.538 0.032 H24 JTM 92 JTM H25 H25 H 0 1 N N N 86.261 216.647 315.809 10.421 7.681 1.059 H25 JTM 93 JTM H26 H26 H 0 1 N N N 87.333 215.257 315.431 9.685 7.722 -0.562 H26 JTM 94 JTM H27 H27 H 0 1 N N N 89.312 216.900 315.645 10.660 5.497 -1.061 H27 JTM 95 JTM H28 H28 H 0 1 N N N 88.140 218.072 316.338 11.396 5.456 0.559 H28 JTM 96 JTM H29 H29 H 0 1 N N N 87.589 216.521 318.159 9.144 5.599 1.586 H29 JTM 97 JTM H30 H30 H 0 1 N N N 88.611 215.239 317.426 8.408 5.640 -0.034 H30 JTM 98 JTM H31 H31 H 0 1 N N N 89.940 216.176 319.187 9.383 3.416 -0.534 H31 JTM 99 JTM H32 H32 H 0 1 N N N 90.588 216.895 317.674 10.119 3.375 1.087 H32 JTM 100 JTM H33 H33 H 0 1 N N N 89.504 218.986 318.071 7.866 3.518 2.114 H33 JTM 101 JTM H34 H34 H 0 1 N N N 88.424 218.283 319.322 7.130 3.559 0.493 H34 JTM 102 JTM H35 H35 H 0 1 N N N 90.219 219.699 320.312 8.106 1.334 -0.006 H35 JTM 103 JTM H36 H36 H 0 1 N N N 90.331 217.988 320.846 8.842 1.293 1.614 H36 JTM 104 JTM H37 H37 H 0 1 N N N 92.194 217.556 319.390 6.545 1.508 2.610 H37 JTM 105 JTM H38 H38 H 0 1 N N N 92.904 219.236 317.915 5.669 1.175 -0.138 H38 JTM 106 JTM H39 H39 H 0 1 N N N 93.871 219.274 320.048 6.923 -0.817 0.668 H39 JTM 107 JTM H40 H40 H 0 1 N N N 93.041 221.084 321.253 7.838 -0.421 3.394 H40 JTM 108 JTM H41 H41 H 0 1 N N N 91.890 218.729 322.315 5.268 -0.497 3.211 H41 JTM 109 JTM H42 H42 H 0 1 N N N 93.637 220.417 322.863 6.364 -2.690 3.188 H42 JTM 110 JTM H43 H43 H 0 1 N N N 93.959 218.873 323.724 4.642 -2.888 2.780 H43 JTM 111 JTM H44 H44 H 0 1 N N N 97.015 221.273 320.785 8.634 -4.536 0.462 H44 JTM 112 JTM H45 H45 H 0 1 N N N 99.347 217.292 320.998 7.202 -4.903 -2.636 H45 JTM 113 JTM H46 H46 H 0 1 N N N 97.347 216.019 326.613 1.142 -5.293 2.172 H46 JTM 114 JTM H47 H47 H 0 1 N N N 100.787 218.235 325.047 3.386 -7.214 -2.493 H47 JTM 115 JTM H48 H48 H 0 1 N N N 99.483 217.036 325.345 5.130 -7.064 -2.815 H48 JTM 116 JTM H49 H49 H 0 1 N N N 99.572 214.961 324.603 2.472 -9.240 -1.516 H49 JTM 117 JTM H50 H50 H 0 1 N N N 100.878 213.188 323.497 2.736 -11.668 -1.210 H50 JTM 118 JTM H51 H51 H 0 1 N N N 103.637 216.113 322.000 6.917 -11.309 -1.982 H51 JTM 119 JTM H52 H52 H 0 1 N N N 102.314 217.902 323.106 6.650 -8.881 -2.293 H52 JTM 120 JTM H53 H53 H 0 1 N N N 93.872 216.948 320.992 4.545 -0.559 0.382 H53 JTM 121 JTM H54 H54 H 0 1 N N N 94.227 214.738 323.145 2.137 0.651 0.361 H54 JTM 122 JTM H55 H55 H 0 1 N N N 93.793 214.866 321.406 1.921 -1.094 0.083 H55 JTM 123 JTM H56 H56 H 0 1 N N N 91.784 214.121 323.573 0.484 -1.237 2.099 H56 JTM 124 JTM H57 H57 H 0 1 N N N 92.771 212.906 322.691 0.701 0.507 2.377 H57 JTM 125 JTM H58 H58 H 0 1 N N N 91.822 213.813 320.513 -0.332 0.986 0.174 H58 JTM 126 JTM H59 H59 H 0 1 N N N 90.736 214.867 321.480 -0.548 -0.759 -0.104 H59 JTM 127 JTM H60 H60 H 0 1 N N N 89.997 212.782 322.747 -1.984 -0.902 1.912 H60 JTM 128 JTM H61 H61 H 0 1 N N N 90.926 211.808 321.558 -1.768 0.843 2.190 H61 JTM 129 JTM H62 H62 H 0 1 N N N 89.467 212.396 319.770 -2.801 1.321 -0.014 H62 JTM 130 JTM H63 H63 H 0 1 N N N 88.757 213.770 320.685 -3.016 -0.423 -0.291 H63 JTM 131 JTM H64 H64 H 0 1 N N N 87.799 212.165 322.349 -4.453 -0.567 1.725 H64 JTM 132 JTM H65 H65 H 0 1 N N N 88.507 210.792 321.432 -4.237 1.178 2.003 H65 JTM 133 JTM H66 H66 H 0 1 N N N 87.179 211.428 319.442 -5.269 1.657 -0.201 H66 JTM 134 JTM H67 H67 H 0 1 N N N 86.480 212.814 320.345 -5.485 -0.088 -0.479 H67 JTM 135 JTM H68 H68 H 0 1 N N N 85.041 210.671 320.223 -6.922 -0.231 1.538 H68 JTM 136 JTM H69 H69 H 0 1 N N N 86.247 209.925 321.326 -6.706 1.513 1.816 H69 JTM 137 JTM H70 H70 H 0 1 N N N 85.434 211.036 323.128 -7.738 1.992 -0.388 H70 JTM 138 JTM H71 H71 H 0 1 N N N 85.382 212.596 322.240 -7.954 0.247 -0.666 H71 JTM 139 JTM H72 H72 H 0 1 N N N 83.154 212.442 321.997 -9.391 0.104 1.350 H72 JTM 140 JTM H73 H73 H 0 1 N N N 83.306 210.816 321.249 -9.175 1.849 1.628 H73 JTM 141 JTM H74 H74 H 0 1 N N N 81.937 210.567 323.217 -10.207 2.328 -0.575 H74 JTM 142 JTM H75 H75 H 0 1 N N N 83.547 209.867 323.598 -10.423 0.583 -0.853 H75 JTM 143 JTM H76 H76 H 0 1 N N N 84.188 211.943 324.781 -11.859 0.439 1.163 H76 JTM 144 JTM H77 H77 H 0 1 N N N 82.605 212.683 324.365 -11.644 2.184 1.441 H77 JTM 145 JTM H78 H78 H 0 1 N N N 82.070 211.851 326.473 -12.676 2.663 -0.762 H78 JTM 146 JTM H79 H79 H 0 1 N N N 81.688 210.395 325.493 -12.892 0.918 -1.040 H79 JTM 147 JTM H80 H80 H 0 1 N N N 84.238 209.829 325.862 -14.328 0.775 0.976 H80 JTM 148 JTM H81 H81 H 0 1 N N N 84.093 210.970 327.242 -14.112 2.520 1.254 H81 JTM 149 JTM H82 H82 H 0 1 N N N 82.348 209.635 328.264 -15.144 2.998 -0.949 H82 JTM 150 JTM H83 H83 H 0 1 N N N 82.199 208.603 326.801 -15.361 1.253 -1.227 H83 JTM 151 JTM H84 H84 H 0 1 N N N 84.770 208.162 327.155 -16.797 1.110 0.789 H84 JTM 152 JTM H85 H85 H 0 1 N N N 84.473 208.760 328.822 -16.581 2.855 1.067 H85 JTM 153 JTM H86 H86 H 0 1 N N N 82.856 206.990 329.237 -17.613 3.333 -1.136 H86 JTM 154 JTM H87 H87 H 0 1 N N N 82.921 206.464 327.520 -17.829 1.589 -1.414 H87 JTM 155 JTM H88 H88 H 0 1 N N N 84.389 205.218 329.365 -19.266 1.446 0.602 H88 JTM 156 JTM H89 H89 H 0 1 N N N 85.487 206.622 329.140 -19.050 3.190 0.880 H89 JTM 157 JTM H90 H90 H 0 1 N N N 84.613 205.543 326.553 -20.082 3.669 -1.323 H90 JTM 158 JTM H91 H91 H 0 1 N N N 85.371 204.265 327.563 -20.298 1.924 -1.601 H91 JTM 159 JTM H92 H92 H 0 1 N N N 87.143 206.235 328.018 -21.735 1.781 0.415 H92 JTM 160 JTM H93 H93 H 0 1 N N N 86.546 206.783 326.414 -21.519 3.526 0.693 H93 JTM 161 JTM H94 H94 H 0 1 N N N 87.465 203.920 326.915 -22.551 4.004 -1.510 H94 JTM 162 JTM H95 H95 H 0 1 N N N 88.615 205.226 326.470 -22.767 2.259 -1.788 H95 JTM 163 JTM H96 H96 H 0 1 N N N 86.329 204.066 324.817 -24.203 2.116 0.228 H96 JTM 164 JTM H97 H97 H 0 1 N N N 88.086 204.074 324.447 -23.987 3.861 0.506 H97 JTM 165 JTM H98 H98 H 0 1 N N N 87.845 206.680 324.441 -25.020 4.340 -1.697 H98 JTM 166 JTM H99 H99 H 0 1 N N N 86.084 206.360 324.292 -25.236 2.595 -1.975 H99 JTM 167 JTM H100 H100 H 0 0 N N N 86.437 205.045 322.269 -26.672 2.451 0.041 H100 JTM 168 JTM H101 H101 H 0 0 N N N 88.220 205.156 322.460 -26.456 4.196 0.319 H101 JTM 169 JTM H102 H102 H 0 0 N N N 87.392 206.798 320.778 -28.595 3.739 -0.850 H102 JTM 170 JTM H103 H103 H 0 0 N N N 86.310 207.520 322.016 -27.489 4.675 -1.885 H103 JTM 171 JTM H104 H104 H 0 0 N N N 88.093 207.632 322.207 -27.704 2.930 -2.162 H104 JTM 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 JTM CBT CBS SING N N 1 JTM CBR CBQ SING N N 2 JTM CBR CBS SING N N 3 JTM CBQ CBP SING N N 4 JTM CBO CBP SING N N 5 JTM CBO CBN SING N N 6 JTM CBN CBM SING N N 7 JTM CBM CBL SING N N 8 JTM CBL CBK SING N N 9 JTM CBK CBJ SING N N 10 JTM CBJ CBI SING N N 11 JTM OAR CAQ SING N N 12 JTM CBI CBH SING N N 13 JTM CBH CBG SING N N 14 JTM CAQ CBG SING N N 15 JTM CAQ CAP SING N N 16 JTM CCA CCB SING N N 17 JTM CCA CBZ SING N N 18 JTM CAP OAS SING N N 19 JTM CAP CAN SING N N 20 JTM O5 C6 SING N N 21 JTM CBY CBZ SING N N 22 JTM CBY CBX SING N N 23 JTM CCB CCC SING N N 24 JTM O3 C5 SING N N 25 JTM CBW CBX SING N N 26 JTM CBW CBV SING N N 27 JTM NAO CAN SING N N 28 JTM NAO CBE SING N N 29 JTM C5 C6 SING N N 30 JTM C5 C4 SING N N 31 JTM CCS CCR SING N N 32 JTM CAN CAM SING N N 33 JTM CL CAX SING N N 34 JTM C6 C1 SING N N 35 JTM O1 CAM SING N N 36 JTM O1 C1 SING N N 37 JTM CCD CCC SING N N 38 JTM CCD CCE SING N N 39 JTM CBU CBV SING N N 40 JTM CBU CBE SING N N 41 JTM CAY CAX DOUB Y N 42 JTM CAY CAZ SING Y N 43 JTM CCR CCQ SING N N 44 JTM CBE OBF DOUB N N 45 JTM CAX CAW SING Y N 46 JTM C1 O2 SING N N 47 JTM C4 O4 SING N N 48 JTM C4 C3 SING N N 49 JTM CAZ CAU DOUB Y N 50 JTM CCE CCF SING N N 51 JTM CAW CAV DOUB Y N 52 JTM O4 CAT SING N N 53 JTM CAU CAV SING Y N 54 JTM CAU CAT SING N N 55 JTM C3 O2 SING N N 56 JTM C3 C2 SING N N 57 JTM CCQ CCP SING N N 58 JTM CCF CCG SING N N 59 JTM CCP CCO SING N N 60 JTM C2 O6 SING N N 61 JTM CCG CCH SING N N 62 JTM CCO CCN SING N N 63 JTM CCH CCI SING N N 64 JTM CCN CCM SING N N 65 JTM CCM CCL SING N N 66 JTM CCI CCJ SING N N 67 JTM CCJ CCK SING N N 68 JTM CCK CCL SING N N 69 JTM C1 H1 SING N N 70 JTM C2 H2 SING N N 71 JTM C2 H3 SING N N 72 JTM C3 H4 SING N N 73 JTM C4 H5 SING N N 74 JTM C5 H6 SING N N 75 JTM C6 H7 SING N N 76 JTM CBT H8 SING N N 77 JTM CBT H9 SING N N 78 JTM CBT H10 SING N N 79 JTM CBS H11 SING N N 80 JTM CBS H12 SING N N 81 JTM CBR H13 SING N N 82 JTM CBR H14 SING N N 83 JTM CBQ H15 SING N N 84 JTM CBQ H16 SING N N 85 JTM CBP H17 SING N N 86 JTM CBP H18 SING N N 87 JTM CBO H19 SING N N 88 JTM CBO H20 SING N N 89 JTM CBN H21 SING N N 90 JTM CBN H22 SING N N 91 JTM CBM H23 SING N N 92 JTM CBM H24 SING N N 93 JTM CBL H25 SING N N 94 JTM CBL H26 SING N N 95 JTM CBK H27 SING N N 96 JTM CBK H28 SING N N 97 JTM CBJ H29 SING N N 98 JTM CBJ H30 SING N N 99 JTM CBI H31 SING N N 100 JTM CBI H32 SING N N 101 JTM CBH H33 SING N N 102 JTM CBH H34 SING N N 103 JTM CBG H35 SING N N 104 JTM CBG H36 SING N N 105 JTM CAQ H37 SING N N 106 JTM OAR H38 SING N N 107 JTM CAP H39 SING N N 108 JTM OAS H40 SING N N 109 JTM CAN H41 SING N N 110 JTM CAM H42 SING N N 111 JTM CAM H43 SING N N 112 JTM O5 H44 SING N N 113 JTM O3 H45 SING N N 114 JTM O6 H46 SING N N 115 JTM CAT H47 SING N N 116 JTM CAT H48 SING N N 117 JTM CAV H49 SING N N 118 JTM CAW H50 SING N N 119 JTM CAY H51 SING N N 120 JTM CAZ H52 SING N N 121 JTM NAO H53 SING N N 122 JTM CBU H54 SING N N 123 JTM CBU H55 SING N N 124 JTM CBV H56 SING N N 125 JTM CBV H57 SING N N 126 JTM CBW H58 SING N N 127 JTM CBW H59 SING N N 128 JTM CBX H60 SING N N 129 JTM CBX H61 SING N N 130 JTM CBY H62 SING N N 131 JTM CBY H63 SING N N 132 JTM CBZ H64 SING N N 133 JTM CBZ H65 SING N N 134 JTM CCA H66 SING N N 135 JTM CCA H67 SING N N 136 JTM CCB H68 SING N N 137 JTM CCB H69 SING N N 138 JTM CCC H70 SING N N 139 JTM CCC H71 SING N N 140 JTM CCD H72 SING N N 141 JTM CCD H73 SING N N 142 JTM CCE H74 SING N N 143 JTM CCE H75 SING N N 144 JTM CCF H76 SING N N 145 JTM CCF H77 SING N N 146 JTM CCG H78 SING N N 147 JTM CCG H79 SING N N 148 JTM CCH H80 SING N N 149 JTM CCH H81 SING N N 150 JTM CCI H82 SING N N 151 JTM CCI H83 SING N N 152 JTM CCJ H84 SING N N 153 JTM CCJ H85 SING N N 154 JTM CCK H86 SING N N 155 JTM CCK H87 SING N N 156 JTM CCL H88 SING N N 157 JTM CCL H89 SING N N 158 JTM CCM H90 SING N N 159 JTM CCM H91 SING N N 160 JTM CCN H92 SING N N 161 JTM CCN H93 SING N N 162 JTM CCO H94 SING N N 163 JTM CCO H95 SING N N 164 JTM CCP H96 SING N N 165 JTM CCP H97 SING N N 166 JTM CCQ H98 SING N N 167 JTM CCQ H99 SING N N 168 JTM CCR H100 SING N N 169 JTM CCR H101 SING N N 170 JTM CCS H102 SING N N 171 JTM CCS H103 SING N N 172 JTM CCS H104 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 JTM SMILES ACDLabs 12.01 "C2(OC(CO)C(OCc1ccc(Cl)cc1)C(C2O)O)OCC(C(C(CCCCCCCCCCCCCC)O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC" JTM InChI InChI 1.03 ;InChI=1S/C57H104ClNO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-52(62)59-49(53(63)50(61)38-36-34-32-30-28-16-14-12-10-8-6-4-2)46-67-57-55(65)54(64)56(51(44-60)68-57)66-45-47-40-42-48(58)43-41-47/h40-43,49-51,53-57,60-61,63-65H,3-39,44-46H2,1-2H3,(H,59,62)/t49-,50+,51+,53-,54+,55+,56-,57-/m0/s1 ; JTM InChIKey InChI 1.03 CFQJQRHBXFESJN-VSVWWTSQSA-N JTM SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCc2ccc(Cl)cc2)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC" JTM SMILES CACTVS 3.385 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](OCc2ccc(Cl)cc2)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCCCCCCCCCCC" JTM 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)OCc2ccc(cc2)Cl)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O" JTM SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OCc2ccc(cc2)Cl)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 JTM "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S,3S,4R)-1-({4-O-[(4-chlorophenyl)methyl]-alpha-D-galactopyranosyl}oxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide" JTM "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-[(4-chlorophenyl)methoxy]-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 JTM "Create component" 2018-09-21 RCSB JTM "Initial release" 2019-01-09 RCSB #