data_49Y # _chem_comp.id 49Y _chem_comp.name "(4Z)-9-[(1R,2R)-2-decylcyclopropyl]-N-[(2S,3S,4S)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]non-4-enamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C46 H87 N O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-18 _chem_comp.pdbx_modified_date 2015-05-22 _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 798.184 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 49Y _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 4Y4K _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 49Y C4 C1 C 0 1 N N S 12.240 28.180 16.863 4.079 -0.412 1.203 C4 49Y 1 49Y C14 C2 C 0 1 N N N 6.418 28.505 9.488 15.295 4.845 -0.411 C14 49Y 2 49Y C5 C3 C 0 1 N N N 11.951 26.820 16.306 5.579 -0.565 1.461 C5 49Y 3 49Y C6 C4 C 0 1 N N N 10.468 26.534 16.638 6.322 0.640 0.880 C6 49Y 4 49Y C11 C5 C 0 1 N N N 8.161 25.856 11.428 12.309 2.589 0.492 C11 49Y 5 49Y C7 C6 C 0 1 N N N 9.614 26.645 15.383 7.822 0.486 1.138 C7 49Y 6 49Y C8 C7 C 0 1 N N N 10.174 25.660 14.376 8.566 1.691 0.557 C8 49Y 7 49Y C9 C8 C 0 1 N N N 9.034 25.031 13.581 10.066 1.538 0.815 C9 49Y 8 49Y C10 C9 C 0 1 N N N 8.218 26.137 12.932 10.809 2.743 0.234 C10 49Y 9 49Y C12 C10 C 0 1 N N N 7.019 26.778 11.013 13.052 3.794 -0.089 C12 49Y 10 49Y C13 C11 C 0 1 N N N 7.187 27.187 9.557 14.552 3.641 0.169 C13 49Y 11 49Y N2 N1 N 0 1 N N N 13.938 26.092 18.826 1.585 -1.386 0.002 N2 49Y 12 49Y C3 C12 C 0 1 N N S 13.551 28.287 17.651 3.349 -1.672 1.671 C3 49Y 13 49Y CCL C13 C 0 1 N N N 7.912 14.211 24.507 -19.885 6.404 2.710 CCL 49Y 14 49Y CCK C14 C 0 1 N N N 6.487 14.808 24.414 -18.659 5.543 3.023 CCK 49Y 15 49Y CCJ C15 C 0 1 N N N 5.837 14.922 25.798 -17.862 5.303 1.740 CCJ 49Y 16 49Y CCI C16 C 0 1 N N N 4.497 15.662 25.693 -16.637 4.443 2.053 CCI 49Y 17 49Y CCH C17 C 0 1 N N N 4.681 17.199 25.545 -15.840 4.203 0.770 CCH 49Y 18 49Y CCG C18 C 0 1 N N N 4.174 17.739 24.166 -14.614 3.342 1.083 CCG 49Y 19 49Y CCF C19 C 0 1 N N N 3.530 19.149 24.263 -13.818 3.102 -0.200 CCF 49Y 20 49Y CCE C20 C 0 1 N N N 4.215 20.172 23.321 -12.592 2.242 0.113 CCE 49Y 21 49Y CCD C21 C 0 1 N N N 3.710 20.081 21.865 -11.795 2.002 -1.171 CCD 49Y 22 49Y CCC C22 C 0 1 N N N 4.119 21.355 21.075 -10.569 1.141 -0.857 CCC 49Y 23 49Y CCB C23 C 0 1 N N S 4.490 21.107 19.573 -9.773 0.901 -2.141 CCB 49Y 24 49Y CCA C24 C 0 1 N N N 4.159 19.827 18.886 -9.656 -0.540 -2.640 CCA 49Y 25 49Y CBZ C25 C 0 1 N N S 5.563 20.092 19.294 -8.443 0.155 -2.017 CBZ 49Y 26 49Y CBY C26 C 0 1 N N N 6.585 20.236 18.135 -7.309 0.572 -2.956 CBY 49Y 27 49Y CAH C27 C 0 1 N N N 7.866 20.937 18.644 -6.038 -0.199 -2.595 CAH 49Y 28 49Y CAG C28 C 0 1 N N N 9.106 20.116 18.391 -4.904 0.219 -3.533 CAG 49Y 29 49Y CAF C29 C 0 1 N N N 10.260 20.903 19.043 -3.633 -0.552 -3.172 CAF 49Y 30 49Y CAE C30 C 0 1 N N N 10.880 21.941 18.061 -2.516 -0.141 -4.097 CAE 49Y 31 49Y CAD C31 C 0 1 N N N 11.917 22.862 18.375 -1.370 0.258 -3.603 CAD 49Y 32 49Y CAC C32 C 0 1 N N N 12.655 22.917 19.702 -1.102 0.133 -2.125 CAC 49Y 33 49Y CAB C33 C 0 1 N N N 13.960 23.689 19.543 0.209 -0.625 -1.908 CAB 49Y 34 49Y CAA C34 C 0 1 N N N 13.662 25.187 19.817 0.478 -0.751 -0.430 CAA 49Y 35 49Y OAA O1 O 0 1 N N N 13.249 25.505 20.931 -0.303 -0.280 0.370 OAA 49Y 36 49Y C2 C35 C 0 1 N N S 13.630 27.525 18.994 1.846 -1.508 1.438 C2 49Y 37 49Y C1 C36 C 0 1 N N N 14.684 28.107 19.940 1.108 -2.730 1.989 C1 49Y 38 49Y O1A O2 O 0 1 N N N 15.894 28.275 19.186 1.644 -3.916 1.398 O1A 49Y 39 49Y C1A C37 C 0 1 N N S 17.005 28.968 19.868 1.021 -5.121 1.847 C1A 49Y 40 49Y O6A O3 O 0 1 N N N 17.366 28.464 21.183 -0.310 -5.191 1.330 O6A 49Y 41 49Y C5M C38 C 0 1 N N R 17.812 27.070 21.198 -0.384 -5.160 -0.097 C5M 49Y 42 49Y C6A C39 C 0 1 N N N 18.245 26.779 22.616 -1.849 -5.211 -0.533 C6A 49Y 43 49Y O5A O4 O 0 1 N N N 17.086 26.229 23.260 -2.519 -4.027 -0.094 O5A 49Y 44 49Y C4A C40 C 0 1 N N R 18.969 26.875 20.272 0.362 -6.366 -0.672 C4A 49Y 45 49Y O4A O5 O 0 1 N N N 20.141 27.531 20.785 -0.268 -7.571 -0.233 O4A 49Y 46 49Y C3A C41 C 0 1 N N S 18.641 27.419 18.919 1.814 -6.340 -0.182 C3A 49Y 47 49Y O3A O6 O 0 1 N N N 19.807 27.304 18.104 2.498 -7.502 -0.654 O3A 49Y 48 49Y C2A C42 C 0 1 N N R 18.242 28.854 19.001 1.823 -6.326 1.350 C2A 49Y 49 49Y O2A O7 O 0 1 N N N 17.948 29.324 17.680 3.170 -6.229 1.818 O2A 49Y 50 49Y O3 O8 O 0 1 N N N 13.589 29.658 17.974 3.596 -1.875 3.064 O3 49Y 51 49Y O4 O9 O 0 1 N N N 12.333 28.989 15.692 3.585 0.720 1.923 O4 49Y 52 49Y C15 C43 C 0 1 N N N 6.458 28.934 8.048 16.796 4.692 -0.154 C15 49Y 53 49Y C16 C44 C 0 1 N N N 5.418 30.044 7.882 17.539 5.897 -0.734 C16 49Y 54 49Y C17 C45 C 0 1 N N N 6.020 31.321 8.452 19.039 5.743 -0.477 C17 49Y 55 49Y C18 C46 C 0 1 N N N 5.213 32.518 7.880 19.782 6.948 -1.057 C18 49Y 56 49Y H1 H1 H 0 1 N N N 11.405 28.507 17.500 3.906 -0.268 0.136 H1 49Y 57 49Y H2 H2 H 0 1 N N N 6.899 29.262 10.126 15.115 4.901 -1.485 H2 49Y 58 49Y H3 H3 H 0 1 N N N 5.378 28.358 9.814 14.936 5.758 0.065 H3 49Y 59 49Y H4 H4 H 0 1 N N N 12.601 26.067 16.777 5.760 -0.621 2.534 H4 49Y 60 49Y H5 H5 H 0 1 N N N 12.108 26.811 15.217 5.938 -1.478 0.984 H5 49Y 61 49Y H6 H6 H 0 1 N N N 10.116 27.263 17.382 6.142 0.695 -0.193 H6 49Y 62 49Y H7 H7 H 0 1 N N N 10.378 25.518 17.049 5.963 1.552 1.356 H7 49Y 63 49Y H8 H8 H 0 1 N N N 7.927 24.801 11.221 12.490 2.534 1.566 H8 49Y 64 49Y H9 H9 H 0 1 N N N 9.103 26.127 10.929 12.668 1.677 0.016 H9 49Y 65 49Y H10 H10 H 0 1 N N N 9.666 27.667 14.980 8.003 0.431 2.211 H10 49Y 66 49Y H11 H11 H 0 1 N N N 8.568 26.395 15.615 8.182 -0.426 0.661 H11 49Y 67 49Y H12 H12 H 0 1 N N N 10.729 24.871 14.906 8.385 1.746 -0.516 H12 49Y 68 49Y H13 H13 H 0 1 N N N 10.852 26.186 13.688 8.206 2.603 1.033 H13 49Y 69 49Y H14 H14 H 0 1 N N N 8.392 24.446 14.256 10.246 1.482 1.888 H14 49Y 70 49Y H15 H15 H 0 1 N N N 9.446 24.371 12.803 10.425 0.625 0.339 H15 49Y 71 49Y H16 H16 H 0 1 N N N 8.697 27.111 13.113 10.450 3.655 0.711 H16 49Y 72 49Y H17 H17 H 0 1 N N N 7.200 26.146 13.350 10.628 2.798 -0.839 H17 49Y 73 49Y H18 H18 H 0 1 N N N 7.027 27.677 11.648 12.872 3.849 -1.162 H18 49Y 74 49Y H19 H19 H 0 1 N N N 6.061 26.251 11.136 12.693 4.706 0.388 H19 49Y 75 49Y H20 H20 H 0 1 N N N 6.750 26.437 8.881 14.911 2.728 -0.307 H20 49Y 76 49Y H21 H21 H 0 1 N N N 8.248 27.333 9.306 14.733 3.585 1.243 H21 49Y 77 49Y H22 H22 H 0 1 N N N 14.355 25.776 17.974 2.209 -1.763 -0.638 H22 49Y 78 49Y H23 H23 H 0 1 N N N 14.397 27.997 17.010 3.712 -2.533 1.109 H23 49Y 79 49Y H24 H24 H 0 1 N N N 8.348 14.143 23.499 -20.514 5.889 1.983 H24 49Y 80 49Y H25 H25 H 0 1 N N N 8.541 14.859 25.136 -20.452 6.575 3.624 H25 49Y 81 49Y H26 H26 H 0 1 N N N 7.860 13.207 24.952 -19.562 7.360 2.298 H26 49Y 82 49Y H27 H27 H 0 1 N N N 6.547 15.810 23.963 -18.031 6.058 3.750 H27 49Y 83 49Y H28 H28 H 0 1 N N N 5.867 14.157 23.780 -18.982 4.587 3.435 H28 49Y 84 49Y H29 H29 H 0 1 N N N 5.665 13.914 26.203 -18.491 4.788 1.013 H29 49Y 85 49Y H30 H30 H 0 1 N N N 6.508 15.478 26.470 -17.540 6.259 1.328 H30 49Y 86 49Y H31 H31 H 0 1 N N N 3.910 15.462 26.602 -16.008 4.958 2.780 H31 49Y 87 49Y H32 H32 H 0 1 N N N 3.953 15.285 24.815 -16.959 3.487 2.465 H32 49Y 88 49Y H33 H33 H 0 1 N N N 5.751 17.436 25.644 -16.469 3.688 0.043 H33 49Y 89 49Y H34 H34 H 0 1 N N N 4.119 17.699 26.347 -15.517 5.159 0.358 H34 49Y 90 49Y H35 H35 H 0 1 N N N 3.424 17.038 23.770 -13.986 3.857 1.810 H35 49Y 91 49Y H36 H36 H 0 1 N N N 5.028 17.791 23.475 -14.937 2.386 1.495 H36 49Y 92 49Y H37 H37 H 0 1 N N N 3.617 19.508 25.299 -14.446 2.587 -0.927 H37 49Y 93 49Y H38 H38 H 0 1 N N N 2.467 19.073 23.990 -13.495 4.058 -0.612 H38 49Y 94 49Y H39 H39 H 0 1 N N N 5.299 19.985 23.329 -11.963 2.757 0.840 H39 49Y 95 49Y H40 H40 H 0 1 N N N 4.015 21.186 23.699 -12.915 1.286 0.525 H40 49Y 96 49Y H41 H41 H 0 1 N N N 2.614 19.990 21.866 -12.424 1.487 -1.897 H41 49Y 97 49Y H42 H42 H 0 1 N N N 4.151 19.197 21.382 -11.472 2.958 -1.582 H42 49Y 98 49Y H43 H43 H 0 1 N N N 4.992 21.801 21.574 -9.941 1.656 -0.130 H43 49Y 99 49Y H44 H44 H 0 1 N N N 3.277 22.062 21.107 -10.892 0.185 -0.445 H44 49Y 100 49Y H45 H45 H 0 1 N N N 4.503 22.009 18.944 -9.840 1.690 -2.890 H45 49Y 101 49Y H46 H46 H 0 1 N N N 3.888 19.831 17.820 -10.146 -1.317 -2.054 H46 49Y 102 49Y H47 H47 H 0 1 N N N 3.571 19.059 19.411 -9.646 -0.700 -3.718 H47 49Y 103 49Y H48 H48 H 0 1 N N N 5.928 19.530 20.166 -8.135 -0.165 -1.022 H48 49Y 104 49Y H49 H49 H 0 1 N N N 6.138 20.835 17.328 -7.589 0.349 -3.986 H49 49Y 105 49Y H50 H50 H 0 1 N N N 6.844 19.238 17.751 -7.127 1.642 -2.853 H50 49Y 106 49Y H51 H51 H 0 1 N N N 7.970 21.903 18.128 -5.758 0.025 -1.565 H51 49Y 107 49Y H52 H52 H 0 1 N N N 7.770 21.108 19.726 -6.220 -1.268 -2.698 H52 49Y 108 49Y H53 H53 H 0 1 N N N 9.010 19.122 18.852 -5.184 -0.004 -4.563 H53 49Y 109 49Y H54 H54 H 0 1 N N N 9.279 20.004 17.311 -4.722 1.289 -3.430 H54 49Y 110 49Y H55 H55 H 0 1 N N N 11.043 20.195 19.354 -3.353 -0.329 -2.143 H55 49Y 111 49Y H56 H56 H 0 1 N N N 9.875 21.434 19.926 -3.815 -1.622 -3.276 H56 49Y 112 49Y H57 H57 H 0 1 N N N 10.488 21.963 17.055 -2.660 -0.176 -5.167 H57 49Y 113 49Y H58 H58 H 0 1 N N N 12.201 23.575 17.615 -0.618 0.678 -4.255 H58 49Y 114 49Y H59 H59 H 0 1 N N N 12.023 23.420 20.449 -1.024 1.127 -1.684 H59 49Y 115 49Y H60 H60 H 0 1 N N N 12.876 21.893 20.038 -1.919 -0.412 -1.653 H60 49Y 116 49Y H61 H61 H 0 1 N N N 14.704 23.318 20.263 0.132 -1.619 -2.349 H61 49Y 117 49Y H62 H62 H 0 1 N N N 14.346 23.565 18.520 1.027 -0.081 -2.381 H62 49Y 118 49Y H63 H63 H 0 1 N N N 12.650 27.616 19.486 1.495 -0.611 1.949 H63 49Y 119 49Y H64 H64 H 0 1 N N N 14.345 29.079 20.328 1.235 -2.774 3.070 H64 49Y 120 49Y H65 H65 H 0 1 N N N 14.857 27.417 20.779 0.047 -2.652 1.750 H65 49Y 121 49Y H66 H66 H 0 1 N N N 16.749 30.034 19.956 0.988 -5.130 2.936 H66 49Y 122 49Y H67 H67 H 0 1 N N N 16.987 26.400 20.916 0.073 -4.241 -0.465 H67 49Y 123 49Y H68 H68 H 0 1 N N N 19.072 26.054 22.625 -1.903 -5.277 -1.620 H68 49Y 124 49Y H69 H69 H 0 1 N N N 18.563 27.704 23.119 -2.329 -6.085 -0.092 H69 49Y 125 49Y H70 H70 H 0 1 N N N 17.293 26.022 24.164 -3.454 -3.992 -0.336 H70 49Y 126 49Y H71 H71 H 0 1 N N N 19.166 25.797 20.178 0.344 -6.321 -1.761 H71 49Y 127 49Y H72 H72 H 0 1 N N N 20.348 27.184 21.645 0.153 -8.378 -0.561 H72 49Y 128 49Y H73 H73 H 0 1 N N N 17.815 26.837 18.485 2.309 -5.445 -0.558 H73 49Y 129 49Y H74 H74 H 0 1 N N N 20.066 26.392 18.048 3.423 -7.555 -0.375 H74 49Y 130 49Y H75 H75 H 0 1 N N N 19.058 29.441 19.448 1.372 -7.245 1.725 H75 49Y 131 49Y H76 H76 H 0 1 N N N 17.692 30.238 17.718 3.252 -6.215 2.781 H76 49Y 132 49Y H77 H77 H 0 1 N N N 14.375 29.844 18.473 3.228 -1.186 3.634 H77 49Y 133 49Y H78 H78 H 0 1 N N N 12.518 29.887 15.941 3.705 0.660 2.880 H78 49Y 134 49Y H79 H79 H 0 1 N N N 6.211 28.085 7.394 16.976 4.637 0.920 H79 49Y 135 49Y H80 H80 H 0 1 N N N 7.459 29.313 7.795 17.155 3.780 -0.630 H80 49Y 136 49Y H81 H81 H 0 1 N N N 5.183 30.182 6.816 17.358 5.952 -1.808 H81 49Y 137 49Y H82 H82 H 0 1 N N N 4.500 29.784 8.430 17.180 6.809 -0.258 H82 49Y 138 49Y H83 H83 H 0 1 N N N 7.075 31.404 8.153 19.220 5.688 0.597 H83 49Y 139 49Y H84 H84 H 0 1 N N N 5.949 31.311 9.550 19.398 4.831 -0.953 H84 49Y 140 49Y H85 H85 H 0 1 N N N 5.624 33.459 8.274 20.851 6.839 -0.873 H85 49Y 141 49Y H86 H86 H 0 1 N N N 5.285 32.517 6.782 19.602 7.004 -2.131 H86 49Y 142 49Y H87 H87 H 0 1 N N N 4.158 32.425 8.179 19.423 7.861 -0.581 H87 49Y 143 # 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 49Y C18 C17 SING N N 1 49Y C16 C15 SING N N 2 49Y C16 C17 SING N N 3 49Y C15 C14 SING N N 4 49Y C14 C13 SING N N 5 49Y C13 C12 SING N N 6 49Y C12 C11 SING N N 7 49Y C11 C10 SING N N 8 49Y C10 C9 SING N N 9 49Y C9 C8 SING N N 10 49Y C8 C7 SING N N 11 49Y C7 C6 SING N N 12 49Y O4 C4 SING N N 13 49Y C5 C6 SING N N 14 49Y C5 C4 SING N N 15 49Y C4 C3 SING N N 16 49Y C3 O3 SING N N 17 49Y C3 C2 SING N N 18 49Y O2A C2A SING N N 19 49Y CAE CAD DOUB N Z 20 49Y CAE CAF SING N N 21 49Y O3A C3A SING N N 22 49Y CBY CAH SING N N 23 49Y CBY CBZ SING N N 24 49Y CAD CAC SING N N 25 49Y CAG CAH SING N N 26 49Y CAG CAF SING N N 27 49Y N2 C2 SING N N 28 49Y N2 CAA SING N N 29 49Y CCA CBZ SING N N 30 49Y CCA CCB SING N N 31 49Y C3A C2A SING N N 32 49Y C3A C4A SING N N 33 49Y C2 C1 SING N N 34 49Y C2A C1A SING N N 35 49Y O1A C1A SING N N 36 49Y O1A C1 SING N N 37 49Y CBZ CCB SING N N 38 49Y CAB CAC SING N N 39 49Y CAB CAA SING N N 40 49Y CCB CCC SING N N 41 49Y CAA OAA DOUB N N 42 49Y C1A O6A SING N N 43 49Y C4A O4A SING N N 44 49Y C4A C5M SING N N 45 49Y CCC CCD SING N N 46 49Y O6A C5M SING N N 47 49Y C5M C6A SING N N 48 49Y CCD CCE SING N N 49 49Y C6A O5A SING N N 50 49Y CCE CCF SING N N 51 49Y CCG CCF SING N N 52 49Y CCG CCH SING N N 53 49Y CCK CCL SING N N 54 49Y CCK CCJ SING N N 55 49Y CCH CCI SING N N 56 49Y CCI CCJ SING N N 57 49Y C4 H1 SING N N 58 49Y C14 H2 SING N N 59 49Y C14 H3 SING N N 60 49Y C5 H4 SING N N 61 49Y C5 H5 SING N N 62 49Y C6 H6 SING N N 63 49Y C6 H7 SING N N 64 49Y C11 H8 SING N N 65 49Y C11 H9 SING N N 66 49Y C7 H10 SING N N 67 49Y C7 H11 SING N N 68 49Y C8 H12 SING N N 69 49Y C8 H13 SING N N 70 49Y C9 H14 SING N N 71 49Y C9 H15 SING N N 72 49Y C10 H16 SING N N 73 49Y C10 H17 SING N N 74 49Y C12 H18 SING N N 75 49Y C12 H19 SING N N 76 49Y C13 H20 SING N N 77 49Y C13 H21 SING N N 78 49Y N2 H22 SING N N 79 49Y C3 H23 SING N N 80 49Y CCL H24 SING N N 81 49Y CCL H25 SING N N 82 49Y CCL H26 SING N N 83 49Y CCK H27 SING N N 84 49Y CCK H28 SING N N 85 49Y CCJ H29 SING N N 86 49Y CCJ H30 SING N N 87 49Y CCI H31 SING N N 88 49Y CCI H32 SING N N 89 49Y CCH H33 SING N N 90 49Y CCH H34 SING N N 91 49Y CCG H35 SING N N 92 49Y CCG H36 SING N N 93 49Y CCF H37 SING N N 94 49Y CCF H38 SING N N 95 49Y CCE H39 SING N N 96 49Y CCE H40 SING N N 97 49Y CCD H41 SING N N 98 49Y CCD H42 SING N N 99 49Y CCC H43 SING N N 100 49Y CCC H44 SING N N 101 49Y CCB H45 SING N N 102 49Y CCA H46 SING N N 103 49Y CCA H47 SING N N 104 49Y CBZ H48 SING N N 105 49Y CBY H49 SING N N 106 49Y CBY H50 SING N N 107 49Y CAH H51 SING N N 108 49Y CAH H52 SING N N 109 49Y CAG H53 SING N N 110 49Y CAG H54 SING N N 111 49Y CAF H55 SING N N 112 49Y CAF H56 SING N N 113 49Y CAE H57 SING N N 114 49Y CAD H58 SING N N 115 49Y CAC H59 SING N N 116 49Y CAC H60 SING N N 117 49Y CAB H61 SING N N 118 49Y CAB H62 SING N N 119 49Y C2 H63 SING N N 120 49Y C1 H64 SING N N 121 49Y C1 H65 SING N N 122 49Y C1A H66 SING N N 123 49Y C5M H67 SING N N 124 49Y C6A H68 SING N N 125 49Y C6A H69 SING N N 126 49Y O5A H70 SING N N 127 49Y C4A H71 SING N N 128 49Y O4A H72 SING N N 129 49Y C3A H73 SING N N 130 49Y O3A H74 SING N N 131 49Y C2A H75 SING N N 132 49Y O2A H76 SING N N 133 49Y O3 H77 SING N N 134 49Y O4 H78 SING N N 135 49Y C15 H79 SING N N 136 49Y C15 H80 SING N N 137 49Y C16 H81 SING N N 138 49Y C16 H82 SING N N 139 49Y C17 H83 SING N N 140 49Y C17 H84 SING N N 141 49Y C18 H85 SING N N 142 49Y C18 H86 SING N N 143 49Y C18 H87 SING N N 144 # 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 49Y SMILES ACDLabs 12.01 "O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)C(O)CCCCCCCCCCCCCC)CC\C=C/CCCCC2CC2CCCCCCCCCC" 49Y InChI InChI 1.03 ;InChI=1S/C46H87NO9/c1-3-5-7-9-11-13-14-15-16-18-23-27-31-39(49)42(51)38(35-55-46-45(54)44(53)43(52)40(34-48)56-46)47-41(50)32-28-24-20-19-22-26-30-37-33-36(37)29-25-21-17-12-10-8-6-4-2/h20,24,36-40,42-46,48-49,51-54H,3-19,21-23,25-35H2,1-2H3,(H,47,50)/b24-20-/t36-,37-,38+,39+,40-,42+,43+,44+,45-,46+/m1/s1 ; 49Y InChIKey InChI 1.03 MUTIAULHGSSWRA-AHDGLNOFSA-N 49Y SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCCCC[C@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CC\C=C/CCCC[C@@H]2C[C@H]2CCCCCCCCCC" 49Y SMILES CACTVS 3.385 "CCCCCCCCCCCCCC[CH](O)[CH](O)[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)NC(=O)CCC=CCCCC[CH]2C[CH]2CCCCCCCCCC" 49Y SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCCCCCCCCCCCC[C@@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CC/C=C\CCCC[C@@H]2C[C@H]2CCCCCCCCCC)O)O" 49Y SMILES "OpenEye OEToolkits" 1.9.2 "CCCCCCCCCCCCCCC(C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCC=CCCCCC2CC2CCCCCCCCCC)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 49Y "SYSTEMATIC NAME" ACDLabs 12.01 "(4Z)-9-[(1R,2R)-2-decylcyclopropyl]-N-[(2S,3S,4S)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]non-4-enamide" 49Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(Z)-9-[(1R,2R)-2-decylcyclopropyl]-N-[(2S,3S,4S)-1-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)octadecan-2-yl]non-4-enamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 49Y "Create component" 2015-02-18 RCSB 49Y "Initial release" 2015-05-27 RCSB #