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 #