data_IGC # _chem_comp.id IGC _chem_comp.name ;N-[(1S,2R,3E)-1-({[ALPHA-D-GALACTOPYRANOSYL-(1->3)-BETA-D-GALACTOPYRANOSYL-(1->4)-BETA-D-GLUCOPYRANOSYL]OXY}METHYL)-2-H YDROXYHEPTADEC-3-EN-1-YL]OCTANAMIDE ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C44 H81 N O18" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ISOGLOBOTRIHEXOSYLCERAMIDE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-06-22 _chem_comp.pdbx_modified_date 2020-06-17 _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 912.110 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IGC _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 IGC C1 C1 C 0 1 N N N 11.384 2.888 29.562 21.182 3.424 -1.747 C1 IGC 1 IGC C2 C2 C 0 1 N N N 10.620 3.730 30.594 19.776 3.823 -1.295 C2 IGC 2 IGC C3 C3 C 0 1 N N N 10.845 5.237 30.405 18.919 2.567 -1.124 C3 IGC 3 IGC C4 C4 C 0 1 N N N 9.698 6.028 31.015 17.513 2.967 -0.673 C4 IGC 4 IGC C5 C5 C 0 1 N N N 10.139 7.448 31.366 16.655 1.711 -0.502 C5 IGC 5 IGC C6 C6 C 0 1 N N N 8.975 8.280 31.909 15.249 2.111 -0.050 C6 IGC 6 IGC C7 C7 C 0 1 N N N 8.347 7.676 33.179 14.392 0.855 0.120 C7 IGC 7 IGC C8 C8 C 0 1 N N N 7.273 8.569 33.800 12.986 1.254 0.572 C8 IGC 8 IGC C9 C9 C 0 1 N N N 7.238 8.389 35.324 12.129 -0.002 0.742 C9 IGC 9 IGC C10 C10 C 0 1 N N N 5.805 8.362 35.842 10.723 0.398 1.194 C10 IGC 10 IGC C11 C11 C 0 1 N N N 5.699 7.707 37.229 9.866 -0.858 1.365 C11 IGC 11 IGC C12 C12 C 0 1 N N N 4.718 6.534 37.229 8.460 -0.458 1.816 C12 IGC 12 IGC C13 C13 C 0 1 N N N 3.764 6.586 38.446 7.603 -1.714 1.987 C13 IGC 13 IGC C14 C14 C 0 1 N N N 3.244 5.323 38.783 6.218 -1.321 2.432 C14 IGC 14 IGC C15 C15 C 0 1 N N N 2.076 5.187 39.548 5.173 -1.714 1.747 C15 IGC 15 IGC C16 C16 C 0 1 N N R 1.526 3.801 39.903 3.788 -1.321 2.192 C16 IGC 16 IGC O1 O1 O 0 1 N N N 2.669 2.965 39.903 3.881 -0.431 3.306 O1 IGC 17 IGC C17 C17 C 0 1 N N S 0.810 3.687 41.296 3.062 -0.622 1.041 C17 IGC 18 IGC C18 C18 C 0 1 N N N -0.350 2.642 41.355 1.656 -0.222 1.492 C18 IGC 19 IGC O2 O2 O 0 1 N N N -1.539 2.892 40.568 1.020 0.532 0.459 O2 IGC 20 IGC C19 C19 C 0 1 N N R -2.742 2.077 40.900 -0.306 0.957 0.781 C19 IGC 21 IGC O3 O3 O 0 1 N N N -2.613 0.664 40.481 -1.153 -0.186 0.919 O3 IGC 22 IGC C20 C20 C 0 1 N N R -3.857 -0.158 40.634 -2.503 0.126 1.268 C20 IGC 23 IGC C21 C21 C 0 1 N N N -3.625 -1.659 40.378 -3.304 -1.168 1.415 C21 IGC 24 IGC O4 O4 O 0 1 N N N -2.287 -1.883 39.932 -2.794 -1.922 2.517 O4 IGC 25 IGC C22 C22 C 0 1 N N S -5.008 0.374 39.734 -3.126 0.990 0.169 C22 IGC 26 IGC O5 O5 O 0 1 N N N -6.169 -0.545 39.655 -4.457 1.352 0.543 O5 IGC 27 IGC C23 C23 C 0 1 N N S -7.460 0.096 39.365 -5.341 1.538 -0.564 C23 IGC 28 IGC O6 O6 O 0 1 N N N -8.294 0.189 40.597 -4.905 2.656 -1.341 O6 IGC 29 IGC C24 C24 C 0 1 N N R -9.451 1.093 40.419 -5.709 2.915 -2.493 C24 IGC 30 IGC C25 C25 C 0 1 N N N -10.238 1.318 41.733 -5.134 4.109 -3.258 C25 IGC 31 IGC O7 O7 O 0 1 N N N -9.334 1.362 42.841 -3.842 3.772 -3.767 O7 IGC 32 IGC C26 C26 C 0 1 N N S -10.372 0.553 39.295 -7.141 3.232 -2.053 C26 IGC 33 IGC O8 O8 O 0 1 N N N -11.028 -0.654 39.734 -7.143 4.414 -1.250 O8 IGC 34 IGC C27 C27 C 0 1 N N S -9.576 0.318 37.975 -7.688 2.057 -1.237 C27 IGC 35 IGC O9 O9 O 0 1 N N N -10.382 -0.323 36.967 -8.997 2.375 -0.761 O9 IGC 36 IGC C28 C28 C 0 1 N N N ? ? ? -9.849 1.239 -0.603 C28 IGC 37 IGC O10 O10 O 0 1 N N N ? ? ? -9.393 0.449 0.497 O10 IGC 38 IGC C29 C29 C 0 1 N N N ? ? ? -10.164 -0.732 0.727 C29 IGC 39 IGC C30 C30 C 0 1 N N N ? ? ? -9.569 -1.508 1.904 C30 IGC 40 IGC O11 O11 O 0 1 N N N ? ? ? -8.262 -1.972 1.557 O11 IGC 41 IGC C31 C31 C 0 1 N N N ? ? ? -11.608 -0.342 1.051 C31 IGC 42 IGC O12 O12 O 0 1 N N N ? ? ? -11.636 0.433 2.252 O12 IGC 43 IGC C32 C32 C 0 1 N N N ? ? ? -12.177 0.486 -0.105 C32 IGC 44 IGC O13 O13 O 0 1 N N N ? ? ? -13.500 0.917 0.220 O13 IGC 45 IGC C33 C33 C 0 1 N N N ? ? ? -11.281 1.708 -0.333 C33 IGC 46 IGC O14 O14 O 0 1 N N N ? ? ? -11.300 2.537 0.831 O14 IGC 47 IGC C34 C34 C 0 1 N N R -8.262 -0.480 38.168 -6.758 1.800 -0.047 C34 IGC 48 IGC O15 O15 O 0 1 N N N -7.487 -0.414 36.961 -7.219 0.660 0.680 O15 IGC 49 IGC C35 C35 C 0 1 N N R -5.266 1.782 40.308 -2.283 2.257 -0.014 C35 IGC 50 IGC O16 O16 O 0 1 N N N -6.328 2.416 39.585 -2.815 3.034 -1.088 O16 IGC 51 IGC C36 C36 C 0 1 N N R -4.016 2.688 40.241 -0.841 1.855 -0.338 C36 IGC 52 IGC O17 O17 O 0 1 N N N -4.361 3.956 40.815 -0.030 3.027 -0.439 O17 IGC 53 IGC N1 N1 N 0 1 N N N 0.387 5.008 41.828 2.967 -1.533 -0.102 N1 IGC 54 IGC C37 C37 C 0 1 N N N 0.591 5.381 43.096 2.320 -2.708 0.025 C37 IGC 55 IGC O18 O18 O 0 1 N N N 1.141 4.671 43.947 1.816 -3.011 1.086 O18 IGC 56 IGC C38 C38 C 0 1 N N N 0.083 6.796 43.456 2.222 -3.646 -1.151 C38 IGC 57 IGC C39 C39 C 0 1 N N N 1.197 7.689 44.038 1.443 -4.898 -0.741 C39 IGC 58 IGC C40 C40 C 0 1 N N N 2.040 8.364 42.954 1.344 -5.850 -1.935 C40 IGC 59 IGC C41 C41 C 0 1 N N N 3.271 9.036 43.569 0.565 -7.101 -1.526 C41 IGC 60 IGC C42 C42 C 0 1 N N N 4.272 9.484 42.479 0.465 -8.054 -2.719 C42 IGC 61 IGC C43 C43 C 0 1 N N N 5.110 10.699 42.911 -0.314 -9.305 -2.310 C43 IGC 62 IGC C44 C44 C 0 1 N N N 6.475 10.331 43.513 -0.413 -10.257 -3.503 C44 IGC 63 IGC H11A H11A H 0 0 N N N 11.567 3.490 28.660 21.792 4.319 -1.868 H11A IGC 64 IGC H12A H12A H 0 0 N N N 12.345 2.568 29.990 21.634 2.774 -0.997 H12A IGC 65 IGC H13A H13A H 0 0 N N N 10.787 2.003 29.297 21.121 2.894 -2.697 H13A IGC 66 IGC H21 H21 H 0 1 N N N 9.545 3.522 30.487 19.836 4.353 -0.344 H21 IGC 67 IGC H22A H22A H 0 0 N N N 10.992 3.457 31.592 19.324 4.473 -2.045 H22A IGC 68 IGC H31A H31A H 0 0 N N N 11.785 5.526 30.899 18.858 2.037 -2.075 H31A IGC 69 IGC H32A H32A H 0 0 N N N 10.896 5.457 29.328 19.371 1.918 -0.375 H32A IGC 70 IGC H41 H41 H 0 1 N N N 8.873 6.079 30.289 17.573 3.497 0.278 H41 IGC 71 IGC H42 H42 H 0 1 N N N 9.373 5.523 31.937 17.061 3.616 -1.422 H42 IGC 72 IGC H51 H51 H 0 1 N N N 10.925 7.395 32.134 16.595 1.181 -1.453 H51 IGC 73 IGC H52 H52 H 0 1 N N N 10.511 7.931 30.450 17.107 1.062 0.248 H52 IGC 74 IGC H61 H61 H 0 1 N N N 9.352 9.284 32.153 15.310 2.641 0.900 H61 IGC 75 IGC H62 H62 H 0 1 N N N 8.195 8.306 31.133 14.797 2.760 -0.800 H62 IGC 76 IGC H71 H71 H 0 1 N N N 7.884 6.715 32.911 14.332 0.325 -0.830 H71 IGC 77 IGC H72 H72 H 0 1 N N N 9.150 7.561 33.922 14.844 0.205 0.870 H72 IGC 78 IGC H81 H81 H 0 1 N N N 7.499 9.620 33.566 13.047 1.784 1.523 H81 IGC 79 IGC H82 H82 H 0 1 N N N 6.293 8.288 33.386 12.534 1.903 -0.178 H82 IGC 80 IGC H91 H91 H 0 1 N N N 7.728 7.439 35.582 12.068 -0.532 -0.208 H91 IGC 81 IGC H92 H92 H 0 1 N N N 7.762 9.238 35.788 12.581 -0.651 1.492 H92 IGC 82 IGC H101 H101 H 0 0 N N N 5.440 9.397 35.915 10.784 0.928 2.145 H101 IGC 83 IGC H102 H102 H 0 0 N N N 5.203 7.767 35.140 10.271 1.047 0.444 H102 IGC 84 IGC H111 H111 H 0 0 N N N 6.693 7.336 37.521 9.805 -1.388 0.414 H111 IGC 85 IGC H112 H112 H 0 0 N N N 5.331 8.463 37.938 10.318 -1.507 2.114 H112 IGC 86 IGC H121 H121 H 0 0 N N N 4.118 6.575 36.308 8.521 0.072 2.767 H121 IGC 87 IGC H122 H122 H 0 0 N N N 5.297 5.601 37.286 8.008 0.191 1.066 H122 IGC 88 IGC H131 H131 H 0 0 N N N 4.324 6.973 39.310 7.542 -2.244 1.036 H131 IGC 89 IGC H132 H132 H 0 0 N N N 2.917 7.235 38.179 8.055 -2.364 2.737 H132 IGC 90 IGC H14 H14 H 0 1 N N N 3.757 4.435 38.444 6.087 -0.715 3.316 H14 IGC 91 IGC H15 H15 H 0 1 N N N 1.558 6.070 39.891 5.304 -2.320 0.862 H15 IGC 92 IGC H16 H16 H 0 1 N N N 0.742 3.535 39.179 3.233 -2.212 2.483 H16 IGC 93 IGC HO1 HO1 H 0 1 N N N 2.925 2.778 39.007 4.363 0.385 3.119 HO1 IGC 94 IGC H17 H17 H 0 1 N N N 1.587 3.288 41.964 3.617 0.270 0.749 H17 IGC 95 IGC H181 H181 H 0 0 N N N 0.067 1.688 41.001 1.072 -1.119 1.699 H181 IGC 96 IGC H182 H182 H 0 0 N N N -0.697 2.672 42.398 1.723 0.384 2.396 H182 IGC 97 IGC H19 H19 H 0 1 N N N -2.833 2.096 41.996 -0.292 1.514 1.718 H19 IGC 98 IGC H20 H20 H 0 1 N N N -4.156 -0.054 41.687 -2.517 0.672 2.212 H20 IGC 99 IGC H211 H211 H 0 0 N N N -3.793 -2.216 41.312 -4.352 -0.929 1.594 H211 IGC 100 IGC H212 H212 H 0 0 N N N -4.324 -2.003 39.602 -3.217 -1.756 0.501 H212 IGC 101 IGC HO4 HO4 H 0 1 N N N -2.273 -1.933 38.983 -3.256 -2.758 2.669 HO4 IGC 102 IGC H22 H22 H 0 1 N N N -4.758 0.432 38.664 -3.149 0.430 -0.766 H22 IGC 103 IGC H23 H23 H 0 1 N N N -7.191 1.106 39.023 -5.340 0.642 -1.185 H23 IGC 104 IGC H24 H24 H 0 1 N N N -9.063 2.079 40.123 -5.713 2.037 -3.139 H24 IGC 105 IGC H251 H251 H 0 0 N N N -10.785 2.270 41.671 -5.796 4.363 -4.086 H251 IGC 106 IGC H252 H252 H 0 0 N N N -10.947 0.490 41.877 -5.048 4.964 -2.587 H252 IGC 107 IGC HO7 HO7 H 0 1 N N N -8.440 1.372 42.520 -3.417 4.484 -4.264 HO7 IGC 108 IGC H26 H26 H 0 1 N N N -11.141 1.309 39.079 -7.766 3.388 -2.933 H26 IGC 109 IGC HO8 HO8 H 0 1 N N N -11.172 -1.225 38.989 -6.804 5.198 -1.703 HO8 IGC 110 IGC H27 H27 H 0 1 N N N -9.299 1.327 37.636 -7.734 1.167 -1.865 H27 IGC 111 IGC H28 H28 H 0 1 N N N ? ? ? -9.829 0.640 -1.514 H28 IGC 112 IGC H29 H29 H 0 1 N N N ? ? ? -10.148 -1.357 -0.166 H29 IGC 113 IGC H301 H301 H 0 0 N N N ? ? ? -9.504 -0.855 2.774 H301 IGC 114 IGC H302 H302 H 0 0 N N N ? ? ? -10.207 -2.361 2.136 H302 IGC 115 IGC H11 H11 H 0 1 N N N ? ? ? -7.824 -2.473 2.258 H11 IGC 116 IGC H31 H31 H 0 1 N N N ? ? ? -12.208 -1.242 1.185 H31 IGC 117 IGC H12 H12 H 0 1 N N N ? ? ? -12.522 0.716 2.517 H12 IGC 118 IGC H32 H32 H 0 1 N N N ? ? ? -12.203 -0.121 -1.010 H32 IGC 119 IGC H13 H13 H 0 1 N N N ? ? ? -13.922 1.448 -0.469 H13 IGC 120 IGC H33 H33 H 0 1 N N N ? ? ? -11.647 2.274 -1.190 H33 IGC 121 IGC H1 H1 H 0 1 N N N ? ? ? -10.750 3.329 0.759 H1 IGC 122 IGC H34 H34 H 0 1 N N N -8.497 -1.532 38.387 -6.752 2.672 0.606 H34 IGC 123 IGC H2 H2 H 0 1 N N N -8.069 -0.399 36.211 -6.673 0.435 1.446 H2 IGC 124 IGC H35 H35 H 0 1 N N N -5.536 1.649 41.366 -2.302 2.843 0.905 H35 IGC 125 IGC H3 H3 H 0 1 N N N -7.067 2.556 40.165 -2.329 3.852 -1.260 H3 IGC 126 IGC H36 H36 H 0 1 N N N -3.733 2.803 39.184 -0.817 1.312 -1.283 H36 IGC 127 IGC H4 H4 H 0 1 N N N -4.437 3.867 41.758 0.899 2.846 -0.638 H4 IGC 128 IGC HN1 HN1 H 0 1 N N N -0.071 5.647 41.210 3.370 -1.291 -0.951 HN1 IGC 129 IGC H381 H381 H 0 0 N N N -0.304 7.271 42.543 1.705 -3.148 -1.970 H381 IGC 130 IGC H382 H382 H 0 0 N N N -0.699 6.689 44.223 3.224 -3.931 -1.472 H382 IGC 131 IGC H391 H391 H 0 0 N N N 0.729 8.472 44.652 1.960 -5.396 0.079 H391 IGC 132 IGC H392 H392 H 0 0 N N N 1.866 7.046 44.629 0.441 -4.613 -0.419 H392 IGC 133 IGC H401 H401 H 0 0 N N N 2.369 7.605 42.229 0.826 -5.352 -2.755 H401 IGC 134 IGC H402 H402 H 0 0 N N N 1.429 9.130 42.455 2.345 -6.135 -2.257 H402 IGC 135 IGC H411 H411 H 0 0 N N N 2.946 9.920 44.138 1.082 -7.600 -0.706 H411 IGC 136 IGC H412 H412 H 0 0 N N N 3.773 8.309 44.224 -0.437 -6.817 -1.204 H412 IGC 137 IGC H421 H421 H 0 0 N N N 4.955 8.648 42.268 -0.052 -7.556 -3.539 H421 IGC 138 IGC H422 H422 H 0 0 N N N 3.692 9.775 41.591 1.467 -8.338 -3.041 H422 IGC 139 IGC H431 H431 H 0 0 N N N 5.287 11.324 42.023 0.204 -9.803 -1.490 H431 IGC 140 IGC H432 H432 H 0 0 N N N 4.542 11.219 43.696 -1.315 -9.020 -1.988 H432 IGC 141 IGC H441 H441 H 0 0 N N N 7.220 10.243 42.708 -0.930 -9.759 -4.323 H441 IGC 142 IGC H442 H442 H 0 0 N N N 6.788 11.115 44.218 0.589 -10.542 -3.825 H442 IGC 143 IGC H443 H443 H 0 0 N N N 6.394 9.371 44.044 -0.968 -11.149 -3.212 H443 IGC 144 # # 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 IGC C1 C2 SING N N 1 IGC C1 H11A SING N N 2 IGC C1 H12A SING N N 3 IGC C1 H13A SING N N 4 IGC C2 C3 SING N N 5 IGC C2 H21 SING N N 6 IGC C2 H22A SING N N 7 IGC C3 C4 SING N N 8 IGC C3 H31A SING N N 9 IGC C3 H32A SING N N 10 IGC C4 C5 SING N N 11 IGC C4 H41 SING N N 12 IGC C4 H42 SING N N 13 IGC C5 C6 SING N N 14 IGC C5 H51 SING N N 15 IGC C5 H52 SING N N 16 IGC C6 C7 SING N N 17 IGC C6 H61 SING N N 18 IGC C6 H62 SING N N 19 IGC C7 C8 SING N N 20 IGC C7 H71 SING N N 21 IGC C7 H72 SING N N 22 IGC C8 C9 SING N N 23 IGC C8 H81 SING N N 24 IGC C8 H82 SING N N 25 IGC C9 C10 SING N N 26 IGC C9 H91 SING N N 27 IGC C9 H92 SING N N 28 IGC C10 C11 SING N N 29 IGC C10 H101 SING N N 30 IGC C10 H102 SING N N 31 IGC C11 C12 SING N N 32 IGC C11 H111 SING N N 33 IGC C11 H112 SING N N 34 IGC C12 C13 SING N N 35 IGC C12 H121 SING N N 36 IGC C12 H122 SING N N 37 IGC C13 C14 SING N N 38 IGC C13 H131 SING N N 39 IGC C13 H132 SING N N 40 IGC C14 C15 DOUB N E 41 IGC C14 H14 SING N N 42 IGC C15 C16 SING N N 43 IGC C15 H15 SING N N 44 IGC C16 O1 SING N N 45 IGC C16 C17 SING N N 46 IGC C16 H16 SING N N 47 IGC O1 HO1 SING N N 48 IGC C17 C18 SING N N 49 IGC C17 N1 SING N N 50 IGC C17 H17 SING N N 51 IGC C18 O2 SING N N 52 IGC C18 H181 SING N N 53 IGC C18 H182 SING N N 54 IGC O2 C19 SING N N 55 IGC C19 O3 SING N N 56 IGC C19 C36 SING N N 57 IGC C19 H19 SING N N 58 IGC O3 C20 SING N N 59 IGC C20 C21 SING N N 60 IGC C20 C22 SING N N 61 IGC C20 H20 SING N N 62 IGC C21 O4 SING N N 63 IGC C21 H211 SING N N 64 IGC C21 H212 SING N N 65 IGC O4 HO4 SING N N 66 IGC C22 O5 SING N N 67 IGC C22 C35 SING N N 68 IGC C22 H22 SING N N 69 IGC O5 C23 SING N N 70 IGC C23 O6 SING N N 71 IGC C23 C34 SING N N 72 IGC C23 H23 SING N N 73 IGC O6 C24 SING N N 74 IGC C24 C25 SING N N 75 IGC C24 C26 SING N N 76 IGC C24 H24 SING N N 77 IGC C25 O7 SING N N 78 IGC C25 H251 SING N N 79 IGC C25 H252 SING N N 80 IGC O7 HO7 SING N N 81 IGC C26 O8 SING N N 82 IGC C26 C27 SING N N 83 IGC C26 H26 SING N N 84 IGC O8 HO8 SING N N 85 IGC C27 O9 SING N N 86 IGC C27 C34 SING N N 87 IGC C27 H27 SING N N 88 IGC O9 C28 SING N N 89 IGC C28 O10 SING N N 90 IGC C28 C33 SING N N 91 IGC C28 H28 SING N N 92 IGC O10 C29 SING N N 93 IGC C29 C30 SING N N 94 IGC C29 C31 SING N N 95 IGC C29 H29 SING N N 96 IGC C30 O11 SING N N 97 IGC C30 H301 SING N N 98 IGC C30 H302 SING N N 99 IGC O11 H11 SING N N 100 IGC C31 O12 SING N N 101 IGC C31 C32 SING N N 102 IGC C31 H31 SING N N 103 IGC O12 H12 SING N N 104 IGC C32 O13 SING N N 105 IGC C32 C33 SING N N 106 IGC C32 H32 SING N N 107 IGC O13 H13 SING N N 108 IGC C33 O14 SING N N 109 IGC C33 H33 SING N N 110 IGC O14 H1 SING N N 111 IGC C34 O15 SING N N 112 IGC C34 H34 SING N N 113 IGC O15 H2 SING N N 114 IGC C35 O16 SING N N 115 IGC C35 C36 SING N N 116 IGC C35 H35 SING N N 117 IGC O16 H3 SING N N 118 IGC C36 O17 SING N N 119 IGC C36 H36 SING N N 120 IGC O17 H4 SING N N 121 IGC N1 C37 SING N N 122 IGC N1 HN1 SING N N 123 IGC C37 O18 DOUB N N 124 IGC C37 C38 SING N N 125 IGC C38 C39 SING N N 126 IGC C38 H381 SING N N 127 IGC C38 H382 SING N N 128 IGC C39 C40 SING N N 129 IGC C39 H391 SING N N 130 IGC C39 H392 SING N N 131 IGC C40 C41 SING N N 132 IGC C40 H401 SING N N 133 IGC C40 H402 SING N N 134 IGC C41 C42 SING N N 135 IGC C41 H411 SING N N 136 IGC C41 H412 SING N N 137 IGC C42 C43 SING N N 138 IGC C42 H421 SING N N 139 IGC C42 H422 SING N N 140 IGC C43 C44 SING N N 141 IGC C43 H431 SING N N 142 IGC C43 H432 SING N N 143 IGC C44 H441 SING N N 144 IGC C44 H442 SING N N 145 IGC C44 H443 SING N N 146 # # 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 IGC SMILES ACDLabs 10.04 "O=C(NC(COC3OC(C(OC2OC(CO)C(O)C(OC1OC(CO)C(O)C(O)C1O)C2O)C(O)C3O)CO)C(O)/C=C/CCCCCCCCCCCCC)CCCCCCC" IGC InChI InChI 1.03 "InChI=1S/C44H81NO18/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-28(49)27(45-32(50)22-20-17-8-6-4-2)26-58-42-38(56)36(54)40(31(25-48)61-42)62-44-39(57)41(34(52)30(24-47)60-44)63-43-37(55)35(53)33(51)29(23-46)59-43/h19,21,27-31,33-44,46-49,51-57H,3-18,20,22-26H2,1-2H3,(H,45,50)/b21-19+/t27-,28+,29?,30+,31+,33?,34-,35?,36+,37?,38+,39+,40+,41-,42+,43?,44-/m0/s1" IGC InChIKey InChI 1.03 RWHPBLFPAUXKDB-WOYQYECOSA-N IGC SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OC3OC(CO)C(O)C(O)C3O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC" IGC SMILES CACTVS 3.385 "CCCCCCCCCCCCCC=C[CH](O)[CH](CO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](OC3OC(CO)C(O)C(O)C3O)[CH]2O)[CH](O)[CH]1O)NC(=O)CCCCCCC" IGC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)NC(=O)CCCCCCC)O" IGC SMILES "OpenEye OEToolkits" 1.7.5 "CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)NC(=O)CCCCCCC)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 IGC "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(1S,2R,3E)-1-({[hexopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}methyl)-2-hydroxyheptadec-3-en-1-yl]octanamide" IGC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(E,2S,3R)-1-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-octadec-4-en-2-yl]octanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IGC "Create component" 2007-06-22 RCSB IGC "Modify descriptor" 2011-06-04 RCSB IGC "Modify descriptor" 2012-01-05 RCSB IGC "Modify coordinates" 2012-01-05 RCSB IGC "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id IGC _pdbx_chem_comp_synonyms.name ISOGLOBOTRIHEXOSYLCERAMIDE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##