data_3XU # _chem_comp.id 3XU _chem_comp.name ;(4S,7S,23Z)-4-hydroxy-7-[(1S,2Z)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-9-oxo-3,5-dioxa-8-aza-4-phosphadotriacont- 23-en-1-aminium 4-oxide ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C47 H94 N2 O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms N_nervonoyl_D_erythro_sphingosylphosphorylcholine _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2014-12-08 _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 814.233 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3XU _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 4X6F _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 3XU O1 O1 O 0 1 N N N 33.107 112.444 21.677 -1.192 0.765 2.564 O1 3XU 1 3XU N N1 N 0 1 N N N 35.174 112.682 20.646 -2.431 0.558 0.735 N 3XU 2 3XU C1 C1 C 0 1 N N N 36.958 113.195 18.781 -4.423 -1.516 0.524 C1 3XU 3 3XU O5 O2 O 0 1 N N N 36.678 118.432 22.335 -5.957 4.513 1.218 O5 3XU 4 3XU P P1 P 0 1 N N N 36.409 117.012 22.779 -4.789 4.252 0.348 P 3XU 5 3XU O3 O3 O 0 1 N N N 35.838 116.422 24.019 -3.565 5.198 0.793 O3 3XU 6 3XU O4 O4 O 0 1 N N N 38.111 116.553 22.864 -5.180 4.564 -1.183 O4 3XU 7 3XU C42 C2 C 0 1 N N N 38.908 117.255 23.705 -5.709 5.820 -1.610 C42 3XU 8 3XU C43 C3 C 0 1 N N N 39.440 116.256 24.802 -5.968 5.779 -3.117 C43 3XU 9 3XU N1 N2 N 1 1 N N N 40.319 117.085 25.762 -7.048 4.825 -3.402 N1 3XU 10 3XU C46 C4 C 0 1 N N N 41.413 116.217 26.378 -8.239 5.186 -2.622 C46 3XU 11 3XU C45 C5 C 0 1 N N N 39.446 117.695 26.863 -7.371 4.864 -4.835 C45 3XU 12 3XU C44 C6 C 0 1 N N N 41.010 118.203 24.973 -6.615 3.470 -3.035 C44 3XU 13 3XU O2 O5 O 0 1 N N N 35.751 116.159 21.534 -4.352 2.708 0.486 O2 3XU 14 3XU C41 C7 C 0 1 N N N 36.244 114.890 21.169 -4.047 2.095 1.740 C41 3XU 15 3XU C16 C8 C 0 1 N N S 35.229 114.132 20.256 -3.671 0.629 1.513 C16 3XU 16 3XU C C9 C 0 1 N N S 35.782 114.148 18.810 -4.794 -0.073 0.748 C 3XU 17 3XU O O6 O 0 1 N N N 36.312 115.391 18.386 -4.985 0.571 -0.514 O 3XU 18 3XU C2 C10 C 0 1 N N N 37.046 112.138 17.964 -5.249 -2.468 0.882 C2 3XU 19 3XU C3 C11 C 0 1 N N N 35.913 111.914 17.019 -6.637 -2.121 1.358 C3 3XU 20 3XU C4 C12 C 0 1 N N N 35.665 110.476 16.616 -7.666 -2.919 0.555 C4 3XU 21 3XU C5 C13 C 0 1 N N N 34.489 109.921 17.389 -9.074 -2.568 1.038 C5 3XU 22 3XU C6 C14 C 0 1 N N N 33.713 109.077 16.396 -10.103 -3.365 0.234 C6 3XU 23 3XU C7 C15 C 0 1 N N N 33.846 107.612 16.753 -11.512 -3.014 0.717 C7 3XU 24 3XU C8 C16 C 0 1 N N N 33.051 107.330 18.020 -12.540 -3.811 -0.086 C8 3XU 25 3XU C9 C17 C 0 1 N N N 32.421 105.949 17.919 -13.949 -3.460 0.397 C9 3XU 26 3XU C10 C18 C 0 1 N N N 31.028 105.933 18.536 -14.978 -4.257 -0.407 C10 3XU 27 3XU C11 C19 C 0 1 N N N 30.138 106.973 17.859 -16.386 -3.906 0.076 C11 3XU 28 3XU C12 C20 C 0 1 N N N 28.663 106.676 18.139 -17.415 -4.703 -0.727 C12 3XU 29 3XU C13 C21 C 0 1 N N N 28.472 105.812 19.393 -18.823 -4.352 -0.244 C13 3XU 30 3XU C14 C22 C 0 1 N N N 27.026 105.869 19.897 -19.852 -5.150 -1.048 C14 3XU 31 3XU C15 C23 C 0 1 N N N 26.115 105.022 19.015 -21.261 -4.798 -0.565 C15 3XU 32 3XU C17 C24 C 0 1 N N N 34.145 111.945 21.282 -1.239 0.633 1.359 C17 3XU 33 3XU C18 C25 C 0 1 N N N 34.427 110.442 21.471 0.036 0.554 0.560 C18 3XU 34 3XU C19 C26 C 0 1 N N N 33.138 109.626 21.722 1.237 0.664 1.503 C19 3XU 35 3XU C20 C27 C 0 1 N N N 33.387 108.097 21.731 2.531 0.583 0.691 C20 3XU 36 3XU C21 C28 C 0 1 N N N 32.047 107.349 21.615 3.731 0.692 1.634 C21 3XU 37 3XU C22 C29 C 0 1 N N N 31.886 106.210 22.629 5.026 0.612 0.822 C22 3XU 38 3XU C23 C30 C 0 1 N N N 30.994 105.117 22.051 6.226 0.722 1.765 C23 3XU 39 3XU C24 C31 C 0 1 N N N 29.839 104.791 22.990 7.521 0.641 0.953 C24 3XU 40 3XU C25 C32 C 0 1 N N N 29.621 103.282 23.106 8.721 0.751 1.896 C25 3XU 41 3XU C26 C33 C 0 1 N N N 28.139 102.950 23.242 10.016 0.670 1.084 C26 3XU 42 3XU C27 C34 C 0 1 N N N 27.981 101.444 23.440 11.216 0.780 2.027 C27 3XU 43 3XU C28 C35 C 0 1 N N N 26.586 101.081 23.928 12.511 0.699 1.215 C28 3XU 44 3XU C29 C36 C 0 1 N N N 26.592 99.988 25.001 13.711 0.809 2.158 C29 3XU 45 3XU C30 C37 C 0 1 N N N 25.197 99.783 25.618 15.005 0.728 1.346 C30 3XU 46 3XU C31 C38 C 0 1 N N N 24.832 101.013 26.369 16.188 0.836 2.274 C31 3XU 47 3XU C32 C39 C 0 1 N N N 23.623 101.187 26.899 17.132 -0.071 2.241 C32 3XU 48 3XU C33 C40 C 0 1 N N N 22.515 100.192 26.818 17.125 -1.127 1.165 C33 3XU 49 3XU C34 C41 C 0 1 N N N 21.155 100.911 26.833 18.483 -1.145 0.460 C34 3XU 50 3XU C35 C42 C 0 1 N N N 21.131 102.038 25.791 18.476 -2.217 -0.632 C35 3XU 51 3XU C36 C43 C 0 1 N N N 20.097 101.817 24.674 19.833 -2.236 -1.337 C36 3XU 52 3XU C37 C44 C 0 1 N N N 20.291 102.939 23.638 19.826 -3.307 -2.429 C37 3XU 53 3XU C38 C45 C 0 1 N N N 19.593 102.750 22.284 21.184 -3.326 -3.134 C38 3XU 54 3XU C39 C46 C 0 1 N N N 19.890 103.939 21.348 21.177 -4.398 -4.226 C39 3XU 55 3XU C40 C47 C 0 1 N N N 19.055 103.975 20.061 22.535 -4.416 -4.931 C40 3XU 56 3XU H1 H1 H 0 1 N N N 35.993 112.154 20.421 -2.468 0.453 -0.228 H1 3XU 57 3XU H2 H2 H 0 1 N N N 37.776 113.379 19.461 -3.477 -1.766 0.068 H2 3XU 58 3XU H3 H3 H 0 1 N N N 35.611 117.117 24.626 -2.764 5.080 0.264 H3 3XU 59 3XU H4 H4 H 0 1 N N N 39.753 117.686 23.148 -6.644 6.018 -1.086 H4 3XU 60 3XU H5 H5 H 0 1 N N N 38.332 118.063 24.181 -4.993 6.611 -1.386 H5 3XU 61 3XU H6 H6 H 0 1 N N N 38.597 115.809 25.349 -6.258 6.770 -3.464 H6 3XU 62 3XU H7 H7 H 0 1 N N N 40.036 115.460 24.333 -5.061 5.465 -3.633 H7 3XU 63 3XU H8 H8 H 0 1 N N N 42.026 116.827 27.058 -8.561 6.191 -2.895 H8 3XU 64 3XU H9 H9 H 0 1 N N N 40.953 115.392 26.941 -9.041 4.478 -2.834 H9 3XU 65 3XU H10 H10 H 0 1 N N N 42.048 115.807 25.579 -8.000 5.157 -1.559 H10 3XU 66 3XU H11 H11 H 0 1 N N N 40.075 118.285 27.546 -6.487 4.596 -5.414 H11 3XU 67 3XU H12 H12 H 0 1 N N N 38.686 118.347 26.409 -8.172 4.156 -5.046 H12 3XU 68 3XU H13 H13 H 0 1 N N N 38.950 116.890 27.425 -7.692 5.869 -5.108 H13 3XU 69 3XU H14 H14 H 0 1 N N N 41.638 118.798 25.652 -6.624 3.368 -1.950 H14 3XU 70 3XU H15 H15 H 0 1 N N N 41.638 117.761 24.185 -7.294 2.740 -3.474 H15 3XU 71 3XU H16 H16 H 0 1 N N N 40.249 118.852 24.515 -5.605 3.298 -3.408 H16 3XU 72 3XU H17 H17 H 0 1 N N N 36.420 114.298 22.079 -3.211 2.617 2.206 H17 3XU 73 3XU H18 H18 H 0 1 N N N 37.192 115.016 20.625 -4.918 2.149 2.392 H18 3XU 74 3XU H19 H19 H 0 1 N N N 34.236 114.602 20.303 -3.525 0.139 2.475 H19 3XU 75 3XU H20 H20 H 0 1 N N N 35.002 113.794 18.120 -5.716 -0.020 1.326 H20 3XU 76 3XU H21 H21 H 0 1 N N N 35.622 116.044 18.380 -4.203 0.562 -1.083 H21 3XU 77 3XU H22 H22 H 0 1 N N N 37.899 111.477 17.988 -4.936 -3.500 0.837 H22 3XU 78 3XU H23 H23 H 0 1 N N N 36.117 112.490 16.105 -6.731 -2.369 2.416 H23 3XU 79 3XU H24 H24 H 0 1 N N N 34.997 112.294 17.495 -6.813 -1.055 1.218 H24 3XU 80 3XU H25 H25 H 0 1 N N N 35.447 110.431 15.539 -7.572 -2.672 -0.503 H25 3XU 81 3XU H26 H26 H 0 1 N N N 36.561 109.876 16.834 -7.489 -3.986 0.695 H26 3XU 82 3XU H27 H27 H 0 1 N N N 33.861 110.738 17.772 -9.168 -2.815 2.095 H27 3XU 83 3XU H28 H28 H 0 1 N N N 34.838 109.302 18.229 -9.251 -1.501 0.897 H28 3XU 84 3XU H29 H29 H 0 1 N N N 34.112 109.244 15.385 -10.009 -3.118 -0.823 H29 3XU 85 3XU H30 H30 H 0 1 N N N 32.652 109.365 16.423 -9.926 -4.432 0.375 H30 3XU 86 3XU H31 H31 H 0 1 N N N 33.456 106.996 15.929 -11.605 -3.261 1.775 H31 3XU 87 3XU H32 H32 H 0 1 N N N 34.906 107.370 16.922 -11.688 -1.947 0.577 H32 3XU 88 3XU H33 H33 H 0 1 N N N 33.722 107.365 18.891 -12.447 -3.564 -1.144 H33 3XU 89 3XU H34 H34 H 0 1 N N N 32.261 108.087 18.135 -12.364 -4.878 0.054 H34 3XU 90 3XU H35 H35 H 0 1 N N N 32.347 105.665 16.859 -14.043 -3.707 1.454 H35 3XU 91 3XU H36 H36 H 0 1 N N N 33.057 105.225 18.449 -14.125 -2.393 0.256 H36 3XU 92 3XU H37 H37 H 0 1 N N N 31.103 106.163 19.609 -14.884 -4.010 -1.464 H37 3XU 93 3XU H38 H38 H 0 1 N N N 30.584 104.935 18.405 -14.801 -5.324 -0.266 H38 3XU 94 3XU H39 H39 H 0 1 N N N 30.313 106.948 16.773 -16.480 -4.153 1.134 H39 3XU 95 3XU H40 H40 H 0 1 N N N 30.387 107.971 18.248 -16.563 -2.839 -0.064 H40 3XU 96 3XU H41 H41 H 0 1 N N N 28.131 107.628 18.281 -17.321 -4.456 -1.785 H41 3XU 97 3XU H42 H42 H 0 1 N N N 28.239 106.144 17.275 -17.238 -5.770 -0.587 H42 3XU 98 3XU H43 H43 H 0 1 N N N 28.726 104.769 19.151 -18.917 -4.599 0.813 H43 3XU 99 3XU H44 H44 H 0 1 N N N 29.142 106.178 20.185 -19.000 -3.286 -0.385 H44 3XU 100 3XU H45 H45 H 0 1 N N N 26.678 106.912 19.879 -19.759 -4.902 -2.105 H45 3XU 101 3XU H46 H46 H 0 1 N N N 26.987 105.487 20.928 -19.676 -6.216 -0.907 H46 3XU 102 3XU H47 H47 H 0 1 N N N 25.084 105.076 19.393 -21.355 -5.045 0.493 H47 3XU 103 3XU H48 H48 H 0 1 N N N 26.148 105.402 17.983 -21.438 -3.731 -0.705 H48 3XU 104 3XU H49 H49 H 0 1 N N N 26.457 103.977 19.032 -21.994 -5.366 -1.137 H49 3XU 105 3XU H50 H50 H 0 1 N N N 34.917 110.058 20.564 0.075 -0.399 0.032 H50 3XU 106 3XU H52 H52 H 0 1 N N N 32.720 109.920 22.696 1.198 1.616 2.031 H52 3XU 107 3XU H54 H54 H 0 1 N N N 33.883 107.813 22.671 2.570 -0.370 0.163 H54 3XU 108 3XU H55 H55 H 0 1 N N N 34.031 107.827 20.881 2.559 1.400 -0.030 H55 3XU 109 3XU H56 H56 H 0 1 N N N 31.232 108.071 21.771 3.693 1.645 2.162 H56 3XU 110 3XU H57 H57 H 0 1 N N N 31.972 106.925 20.603 3.703 -0.124 2.355 H57 3XU 111 3XU H58 H58 H 0 1 N N N 32.875 105.788 22.862 5.065 -0.341 0.294 H58 3XU 112 3XU H59 H59 H 0 1 N N N 31.429 106.604 23.549 5.054 1.429 0.101 H59 3XU 113 3XU H60 H60 H 0 1 N N N 30.587 105.458 21.088 6.187 1.674 2.293 H60 3XU 114 3XU H61 H61 H 0 1 N N N 31.595 104.209 21.894 6.198 -0.095 2.486 H61 3XU 115 3XU H62 H62 H 0 1 N N N 30.063 105.198 23.987 7.560 -0.312 0.425 H62 3XU 116 3XU H63 H63 H 0 1 N N N 28.921 105.256 22.602 7.549 1.458 0.232 H63 3XU 117 3XU H64 H64 H 0 1 N N N 30.018 102.791 22.205 8.682 1.703 2.424 H64 3XU 118 3XU H65 H65 H 0 1 N N N 30.155 102.909 23.992 8.693 -0.066 2.617 H65 3XU 119 3XU H66 H66 H 0 1 N N N 27.720 103.482 24.109 10.055 -0.283 0.556 H66 3XU 120 3XU H67 H67 H 0 1 N N N 27.607 103.260 22.330 10.044 1.487 0.363 H67 3XU 121 3XU H68 H68 H 0 1 N N N 28.166 100.938 22.481 11.177 1.732 2.555 H68 3XU 122 3XU H69 H69 H 0 1 N N N 28.718 101.103 24.182 11.188 -0.037 2.748 H69 3XU 123 3XU H70 H70 H 0 1 N N N 26.116 101.982 24.349 12.550 -0.254 0.687 H70 3XU 124 3XU H71 H71 H 0 1 N N N 25.996 100.726 23.070 12.539 1.516 0.494 H71 3XU 125 3XU H72 H72 H 0 1 N N N 26.921 99.043 24.544 13.672 1.761 2.686 H72 3XU 126 3XU H73 H73 H 0 1 N N N 27.295 100.275 25.797 13.683 -0.008 2.879 H73 3XU 127 3XU H74 H74 H 0 1 N N N 24.461 99.602 24.821 15.044 -0.224 0.818 H74 3XU 128 3XU H75 H75 H 0 1 N N N 25.216 98.922 26.302 15.034 1.545 0.625 H75 3XU 129 3XU H76 H76 H 0 1 N N N 25.572 101.791 26.489 16.257 1.662 2.967 H76 3XU 130 3XU H77 H77 H 0 1 N N N 23.432 102.112 27.423 17.915 -0.063 2.984 H77 3XU 131 3XU H78 H78 H 0 1 N N N 22.575 99.510 27.679 16.935 -2.102 1.614 H78 3XU 132 3XU H79 H79 H 0 1 N N N 22.611 99.616 25.886 16.342 -0.902 0.441 H79 3XU 133 3XU H80 H80 H 0 1 N N N 20.982 101.338 27.832 18.673 -0.170 0.012 H80 3XU 134 3XU H81 H81 H 0 1 N N N 20.360 100.187 26.601 19.265 -1.370 1.185 H81 3XU 135 3XU H82 H82 H 0 1 N N N 22.129 102.110 25.333 18.286 -3.192 -0.183 H82 3XU 136 3XU H83 H83 H 0 1 N N N 20.894 102.982 26.304 17.693 -1.992 -1.356 H83 3XU 137 3XU H84 H84 H 0 1 N N N 19.079 101.861 25.090 20.023 -1.261 -1.786 H84 3XU 138 3XU H85 H85 H 0 1 N N N 20.258 100.837 24.201 20.616 -2.461 -0.612 H85 3XU 139 3XU H86 H86 H 0 1 N N N 21.370 103.035 23.447 19.636 -4.282 -1.980 H86 3XU 140 3XU H87 H87 H 0 1 N N N 19.913 103.872 24.081 19.044 -3.082 -3.154 H87 3XU 141 3XU H88 H88 H 0 1 N N N 18.507 102.679 22.444 21.374 -2.351 -3.582 H88 3XU 142 3XU H89 H89 H 0 1 N N N 19.956 101.823 21.817 21.966 -3.551 -2.409 H89 3XU 143 3XU H90 H90 H 0 1 N N N 20.952 103.893 21.065 20.987 -5.373 -3.777 H90 3XU 144 3XU H91 H91 H 0 1 N N N 19.699 104.868 21.905 20.394 -4.173 -4.951 H91 3XU 145 3XU H92 H92 H 0 1 N N N 19.338 104.854 19.464 23.317 -4.641 -4.206 H92 3XU 146 3XU H93 H93 H 0 1 N N N 19.240 103.061 19.478 22.530 -5.180 -5.709 H93 3XU 147 3XU H94 H94 H 0 1 N N N 17.987 104.035 20.318 22.725 -3.441 -5.380 H94 3XU 148 3XU H51 H51 H 0 1 N N N 35.099 110.315 22.333 0.065 1.371 -0.161 H51 3XU 149 3XU H53 H53 H 0 1 N N N 32.414 109.859 20.927 1.208 -0.153 2.224 H53 3XU 150 # # 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 3XU C6 C7 SING N N 1 3XU C6 C5 SING N N 2 3XU C4 C3 SING N N 3 3XU C4 C5 SING N N 4 3XU C7 C8 SING N N 5 3XU C3 C2 SING N N 6 3XU C11 C12 SING N N 7 3XU C11 C10 SING N N 8 3XU C9 C8 SING N N 9 3XU C9 C10 SING N N 10 3XU C2 C1 DOUB N Z 11 3XU C12 C13 SING N N 12 3XU O C SING N N 13 3XU C1 C SING N N 14 3XU C C16 SING N N 15 3XU C15 C14 SING N N 16 3XU C13 C14 SING N N 17 3XU C40 C39 SING N N 18 3XU C16 N SING N N 19 3XU C16 C41 SING N N 20 3XU N C17 SING N N 21 3XU C41 O2 SING N N 22 3XU C17 C18 SING N N 23 3XU C17 O1 DOUB N N 24 3XU C39 C38 SING N N 25 3XU C18 C19 SING N N 26 3XU O2 P SING N N 27 3XU C21 C20 SING N N 28 3XU C21 C22 SING N N 29 3XU C19 C20 SING N N 30 3XU C23 C22 SING N N 31 3XU C23 C24 SING N N 32 3XU C38 C37 SING N N 33 3XU O5 P DOUB N N 34 3XU P O4 SING N N 35 3XU P O3 SING N N 36 3XU O4 C42 SING N N 37 3XU C24 C25 SING N N 38 3XU C25 C26 SING N N 39 3XU C26 C27 SING N N 40 3XU C27 C28 SING N N 41 3XU C37 C36 SING N N 42 3XU C42 C43 SING N N 43 3XU C28 C29 SING N N 44 3XU C36 C35 SING N N 45 3XU C43 N1 SING N N 46 3XU C44 N1 SING N N 47 3XU C29 C30 SING N N 48 3XU C30 C31 SING N N 49 3XU N1 C46 SING N N 50 3XU N1 C45 SING N N 51 3XU C35 C34 SING N N 52 3XU C31 C32 DOUB N Z 53 3XU C33 C34 SING N N 54 3XU C33 C32 SING N N 55 3XU N H1 SING N N 56 3XU C1 H2 SING N N 57 3XU O3 H3 SING N N 58 3XU C42 H4 SING N N 59 3XU C42 H5 SING N N 60 3XU C43 H6 SING N N 61 3XU C43 H7 SING N N 62 3XU C46 H8 SING N N 63 3XU C46 H9 SING N N 64 3XU C46 H10 SING N N 65 3XU C45 H11 SING N N 66 3XU C45 H12 SING N N 67 3XU C45 H13 SING N N 68 3XU C44 H14 SING N N 69 3XU C44 H15 SING N N 70 3XU C44 H16 SING N N 71 3XU C41 H17 SING N N 72 3XU C41 H18 SING N N 73 3XU C16 H19 SING N N 74 3XU C H20 SING N N 75 3XU O H21 SING N N 76 3XU C2 H22 SING N N 77 3XU C3 H23 SING N N 78 3XU C3 H24 SING N N 79 3XU C4 H25 SING N N 80 3XU C4 H26 SING N N 81 3XU C5 H27 SING N N 82 3XU C5 H28 SING N N 83 3XU C6 H29 SING N N 84 3XU C6 H30 SING N N 85 3XU C7 H31 SING N N 86 3XU C7 H32 SING N N 87 3XU C8 H33 SING N N 88 3XU C8 H34 SING N N 89 3XU C9 H35 SING N N 90 3XU C9 H36 SING N N 91 3XU C10 H37 SING N N 92 3XU C10 H38 SING N N 93 3XU C11 H39 SING N N 94 3XU C11 H40 SING N N 95 3XU C12 H41 SING N N 96 3XU C12 H42 SING N N 97 3XU C13 H43 SING N N 98 3XU C13 H44 SING N N 99 3XU C14 H45 SING N N 100 3XU C14 H46 SING N N 101 3XU C15 H47 SING N N 102 3XU C15 H48 SING N N 103 3XU C15 H49 SING N N 104 3XU C18 H50 SING N N 105 3XU C19 H52 SING N N 106 3XU C20 H54 SING N N 107 3XU C20 H55 SING N N 108 3XU C21 H56 SING N N 109 3XU C21 H57 SING N N 110 3XU C22 H58 SING N N 111 3XU C22 H59 SING N N 112 3XU C23 H60 SING N N 113 3XU C23 H61 SING N N 114 3XU C24 H62 SING N N 115 3XU C24 H63 SING N N 116 3XU C25 H64 SING N N 117 3XU C25 H65 SING N N 118 3XU C26 H66 SING N N 119 3XU C26 H67 SING N N 120 3XU C27 H68 SING N N 121 3XU C27 H69 SING N N 122 3XU C28 H70 SING N N 123 3XU C28 H71 SING N N 124 3XU C29 H72 SING N N 125 3XU C29 H73 SING N N 126 3XU C30 H74 SING N N 127 3XU C30 H75 SING N N 128 3XU C31 H76 SING N N 129 3XU C32 H77 SING N N 130 3XU C33 H78 SING N N 131 3XU C33 H79 SING N N 132 3XU C34 H80 SING N N 133 3XU C34 H81 SING N N 134 3XU C35 H82 SING N N 135 3XU C35 H83 SING N N 136 3XU C36 H84 SING N N 137 3XU C36 H85 SING N N 138 3XU C37 H86 SING N N 139 3XU C37 H87 SING N N 140 3XU C38 H88 SING N N 141 3XU C38 H89 SING N N 142 3XU C39 H90 SING N N 143 3XU C39 H91 SING N N 144 3XU C40 H92 SING N N 145 3XU C40 H93 SING N N 146 3XU C40 H94 SING N N 147 3XU C18 H51 SING N N 148 3XU C19 H53 SING N N 149 # # 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 3XU SMILES ACDLabs 12.01 "O=P(OCC(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)C(O)\C=C/CCCCCCCCCCCCC)(OCC[N+](C)(C)C)O" 3XU InChI InChI 1.03 "InChI=1S/C47H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h20-21,38,40,45-46,50H,6-19,22-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/p+1/b21-20-,40-38-/t45-,46-/m0/s1" 3XU InChIKey InChI 1.03 WKZHECFHXLTOLJ-SSBLBVCXSA-O 3XU SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCCC\C=C/[C@H](O)[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC" 3XU SMILES CACTVS 3.385 "CCCCCCCCCCCCCC=C[CH](O)[CH](CO[P](O)(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC" 3XU SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCCCCCCCCCCC/C=C\[C@@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)O" 3XU SMILES "OpenEye OEToolkits" 1.9.2 "CCCCCCCCCCCCCC=CC(C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)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 3XU "SYSTEMATIC NAME" ACDLabs 12.01 "(4S,7S,23Z)-4-hydroxy-7-[(1S,2Z)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-9-oxo-3,5-dioxa-8-aza-4-phosphadotriacont-23-en-1-aminium 4-oxide" 3XU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "trimethyl-[2-[oxidanyl-[(Z,2S,3S)-3-oxidanyl-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl]azanium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3XU "Create component" 2014-12-08 RCSB 3XU "Initial release" 2015-02-04 RCSB 3XU "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 3XU _pdbx_chem_comp_synonyms.name N_nervonoyl_D_erythro_sphingosylphosphorylcholine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##