data_CIS # _chem_comp.id CIS _chem_comp.name "(15Z)-N-((1S,2R,3E)-2-HYDROXY-1-{[(3-O-SULFO-BETA-D-GALACTOPYRANOSYL)OXY]METHYL}HEPTADEC-3-ENYL)TETRACOS-15-ENAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C48 H91 N O11 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(2S,3R,4E)-N-NERVONIC-1-[BETA-D-(3-SULFATE)-GALACTOPYRANOSYL]-2-AMINO-OCTADECENE-3-OL; CIS-TETRACOSENOYL SULFATIDE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-09-26 _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 890.301 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CIS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2AKR _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 CIS C17 C17 C 0 1 N N N -5.928 1.796 1.438 4.334 18.012 0.947 C17 CIS 1 CIS C16 C16 C 0 1 N N N -6.450 2.086 2.851 4.812 16.662 1.487 C16 CIS 2 CIS C15 C15 C 0 1 N N N -5.294 2.170 3.865 4.629 15.589 0.411 C15 CIS 3 CIS C14 C14 C 0 1 N N N -5.640 2.990 5.117 5.107 14.240 0.951 C14 CIS 4 CIS C13 C13 C 0 1 N N N -6.644 2.225 6.003 4.924 13.167 -0.125 C13 CIS 5 CIS C12 C12 C 0 1 N N N -6.733 2.778 7.422 5.402 11.817 0.415 C12 CIS 6 CIS C11 C11 C 0 1 N N N -7.864 2.038 8.111 5.219 10.745 -0.661 C11 CIS 7 CIS C10 C10 C 0 1 N N N -7.701 1.841 9.612 5.697 9.395 -0.122 C10 CIS 8 CIS C9 C9 C 0 1 N N N -7.839 0.352 9.979 5.514 8.322 -1.197 C9 CIS 9 CIS C8 C8 C 0 1 N N N -9.291 -0.095 10.126 5.992 6.973 -0.658 C8 CIS 10 CIS C7 C7 C 0 1 N N N -9.392 -1.317 11.029 5.809 5.900 -1.733 C7 CIS 11 CIS C6 C6 C 0 1 N N N -10.824 -1.857 11.054 6.287 4.550 -1.194 C6 CIS 12 CIS C5 C5 C 0 1 N N N -10.888 -2.964 10.044 6.104 3.477 -2.269 C5 CIS 13 CIS C4 C4 C 0 1 N N N -12.146 -3.543 9.897 6.575 2.148 -1.738 C4 CIS 14 CIS C3 C3 C 0 1 N N N -12.275 -4.914 10.120 5.770 1.114 -1.753 C3 CIS 15 CIS C2 C2 C 0 1 N N R -13.634 -5.568 9.921 6.241 -0.215 -1.222 C2 CIS 16 CIS O1 O1 O 0 1 N N N -13.598 -6.301 8.698 7.545 -0.067 -0.656 O1 CIS 17 CIS C1 C1 C 0 1 N N S -13.972 -6.545 11.045 5.271 -0.707 -0.146 C1 CIS 18 CIS C C C 0 1 N N N -15.136 -7.453 10.676 5.801 -2.006 0.464 C CIS 19 CIS O O O 0 1 N N N -16.172 -6.594 10.239 6.021 -2.964 -0.573 O CIS 20 CIS C43 C43 C 0 1 N N R -17.348 -7.377 10.362 6.513 -4.149 0.057 C43 CIS 21 CIS C44 C44 C 0 1 N N R -18.626 -6.572 10.716 6.648 -5.261 -0.985 C44 CIS 22 CIS O3 O3 O 0 1 N N N -18.498 -6.060 12.070 5.376 -5.507 -1.589 O3 CIS 23 CIS O6 O6 O 0 1 N N N -17.436 -8.146 9.114 7.786 -3.880 0.643 O6 CIS 24 CIS C47 C47 C 0 1 N N R -18.536 -9.102 9.107 8.158 -5.024 1.410 C47 CIS 25 CIS C48 C48 C 0 1 N N N -18.421 -10.001 7.839 9.424 -4.710 2.209 C48 CIS 26 CIS O7 O7 O 0 1 N N N -17.046 -10.389 7.601 9.142 -3.687 3.166 O7 CIS 27 CIS C46 C46 C 0 1 N N S -19.817 -8.242 9.196 8.426 -6.208 0.478 C46 CIS 28 CIS O5 O5 O 0 1 N N N -19.818 -7.293 8.098 9.465 -5.867 -0.441 O5 CIS 29 CIS C45 C45 C 0 1 N N S -19.875 -7.493 10.567 7.143 -6.536 -0.294 C45 CIS 30 CIS O4 O4 O 0 1 N N N -21.134 -6.755 10.731 7.416 -7.541 -1.273 O4 CIS 31 CIS S S S 0 1 N N N -22.206 -7.317 11.584 6.990 -8.871 -0.668 S CIS 32 CIS O10 O10 O 0 1 N N N -21.824 -7.206 12.996 5.469 -8.892 -0.639 O10 CIS 33 CIS O9 O9 O 0 1 N N N -23.492 -6.570 11.281 7.371 -9.864 -1.611 O9 CIS 34 CIS O8 O8 O 0 1 N N N -22.469 -8.776 11.275 7.402 -8.827 0.691 O8 CIS 35 CIS N N N 0 1 N N N -14.307 -5.790 12.247 3.957 -0.951 -0.748 N CIS 36 CIS C18 C18 C 0 1 N N N -13.893 -6.207 13.449 2.847 -0.895 0.014 C18 CIS 37 CIS O2 O2 O 0 1 N N N -13.241 -7.234 13.632 2.934 -0.644 1.197 O2 CIS 38 CIS C19 C19 C 0 1 N N N -14.286 -5.292 14.620 1.496 -1.146 -0.605 C19 CIS 39 CIS C20 C20 C 0 1 N N N -13.107 -5.087 15.572 0.412 -1.024 0.468 C20 CIS 40 CIS C21 C21 C 0 1 N N N -12.251 -3.879 15.174 -0.959 -1.279 -0.160 C21 CIS 41 CIS C22 C22 C 0 1 N N N -11.029 -3.838 16.094 -2.043 -1.157 0.913 C22 CIS 42 CIS C23 C23 C 0 1 N N N -9.995 -2.756 15.733 -3.414 -1.412 0.285 C23 CIS 43 CIS C24 C24 C 0 1 N N N -9.132 -2.417 16.964 -4.498 -1.290 1.358 C24 CIS 44 CIS C25 C25 C 0 1 N N N -7.772 -3.095 16.874 -5.869 -1.544 0.730 C25 CIS 45 CIS C26 C26 C 0 1 N N N -7.114 -3.370 18.244 -6.953 -1.422 1.803 C26 CIS 46 CIS C27 C27 C 0 1 N N N -5.583 -3.682 18.148 -8.324 -1.677 1.175 C27 CIS 47 CIS C28 C28 C 0 1 N N N -5.317 -5.199 17.935 -9.407 -1.555 2.249 C28 CIS 48 CIS C29 C29 C 0 1 N N N -4.095 -5.694 18.730 -10.779 -1.810 1.620 C29 CIS 49 CIS C30 C30 C 0 1 N N N -4.272 -7.091 19.338 -11.862 -1.687 2.694 C30 CIS 50 CIS C31 C31 C 0 1 N N N -4.712 -6.991 20.816 -13.234 -1.942 2.065 C31 CIS 51 CIS C32 C32 C 0 1 N N N -4.323 -8.067 21.619 -14.301 -1.822 3.123 C32 CIS 52 CIS C33 C33 C 0 1 N N N -4.719 -8.104 22.957 -15.323 -1.024 2.934 C33 CIS 53 CIS C34 C34 C 0 1 N N N -5.480 -7.031 23.423 -15.518 -0.352 1.600 C34 CIS 54 CIS C35 C35 C 0 1 N N N -6.250 -7.356 24.680 -16.932 -0.633 1.089 C35 CIS 55 CIS C36 C36 C 0 1 N N N -6.868 -6.078 25.257 -17.130 0.049 -0.266 C36 CIS 56 CIS C37 C37 C 0 1 N N N -8.314 -5.797 24.838 -18.544 -0.233 -0.777 C37 CIS 57 CIS C38 C38 C 0 1 N N N -8.703 -4.369 25.227 -18.743 0.449 -2.132 C38 CIS 58 CIS C39 C39 C 0 1 N N N -9.475 -3.694 24.111 -20.157 0.168 -2.643 C39 CIS 59 CIS C40 C40 C 0 1 N N N -8.878 -2.345 23.644 -20.355 0.850 -3.998 C40 CIS 60 CIS C41 C41 C 0 1 N N N -8.907 -2.173 22.107 -21.769 0.568 -4.509 C41 CIS 61 CIS H171 1H17 H 0 0 N N N -5.295 0.878 1.415 3.280 17.943 0.678 H171 CIS 62 CIS H172 2H17 H 0 0 N N N -6.765 1.735 0.704 4.464 18.776 1.713 H172 CIS 63 CIS H173 3H17 H 0 0 N N N -5.160 2.541 1.124 4.917 18.278 0.066 H173 CIS 64 CIS H161 1H16 H 0 0 N N N -7.218 1.341 3.165 5.866 16.731 1.755 H161 CIS 65 CIS H162 2H16 H 0 0 N N N -7.083 3.004 2.874 4.229 16.396 2.368 H162 CIS 66 CIS H151 1H15 H 0 0 N N N -4.369 2.561 3.379 3.575 15.521 0.142 H151 CIS 67 CIS H152 2H15 H 0 0 N N N -4.939 1.151 4.145 5.212 15.856 -0.470 H152 CIS 68 CIS H141 1H14 H 0 0 N N N -6.010 4.009 4.856 6.161 14.309 1.219 H141 CIS 69 CIS H142 2H14 H 0 0 N N N -4.727 3.285 5.685 4.524 13.974 1.832 H142 CIS 70 CIS H131 1H13 H 0 0 N N N -6.412 1.134 6.016 3.870 13.098 -0.394 H131 CIS 71 CIS H132 2H13 H 0 0 N N N -7.651 2.193 5.525 5.507 13.433 -1.007 H132 CIS 72 CIS H121 1H12 H 0 0 N N N -6.849 3.887 7.455 6.456 11.886 0.683 H121 CIS 73 CIS H122 2H12 H 0 0 N N N -5.768 2.721 7.977 4.819 11.551 1.296 H122 CIS 74 CIS H111 1H11 H 0 0 N N N -8.035 1.055 7.614 4.165 10.676 -0.930 H111 CIS 75 CIS H112 2H11 H 0 0 N N N -8.836 2.541 7.896 5.802 11.011 -1.543 H112 CIS 76 CIS H101 1H10 H 0 0 N N N -8.408 2.478 10.193 6.751 9.464 0.147 H101 CIS 77 CIS H102 2H10 H 0 0 N N N -6.743 2.273 9.985 5.114 9.129 0.760 H102 CIS 78 CIS H91 1H9 H 0 1 N N N -7.254 0.113 10.898 4.460 8.253 -1.466 H91 CIS 79 CIS H92 2H9 H 0 1 N N N -7.297 -0.290 9.246 6.097 8.588 -2.079 H92 CIS 80 CIS H81 1H8 H 0 1 N N N -9.770 -0.274 9.135 7.046 7.042 -0.389 H81 CIS 81 CIS H82 2H8 H 0 1 N N N -9.944 0.736 10.481 5.409 6.707 0.224 H82 CIS 82 CIS H71 1H7 H 0 1 N N N -9.013 -1.104 12.056 4.755 5.831 -2.002 H71 CIS 83 CIS H72 2H7 H 0 1 N N N -8.659 -2.105 10.740 6.392 6.166 -2.615 H72 CIS 84 CIS H61 1H6 H 0 1 N N N -11.594 -1.068 10.890 7.341 4.619 -0.925 H61 CIS 85 CIS H62 2H6 H 0 1 N N N -11.158 -2.170 12.071 5.704 4.284 -0.312 H62 CIS 86 CIS H51 1H5 H 0 1 N N N -10.127 -3.745 10.276 5.050 3.409 -2.538 H51 CIS 87 CIS H52 2H5 H 0 1 N N N -10.506 -2.611 9.058 6.687 3.744 -3.151 H52 CIS 88 CIS H4 H4 H 0 1 N N N -13.018 -2.931 9.611 7.576 2.048 -1.344 H4 CIS 89 CIS H3 H3 H 0 1 N N N -11.361 -5.447 10.434 4.769 1.215 -2.146 H3 CIS 90 CIS H2 H2 H 0 1 N N N -14.407 -4.765 9.911 6.279 -0.939 -2.036 H2 CIS 91 CIS HO1 HO1 H 0 1 N N N -14.447 -6.709 8.574 7.481 0.628 0.014 HO1 CIS 92 CIS H1 H1 H 0 1 N N N -13.081 -7.191 11.223 5.178 0.050 0.633 H1 CIS 93 CIS H1A 1H H 0 1 N N N -15.444 -8.140 11.498 6.741 -1.807 0.980 H1A CIS 94 CIS H2A 2H H 0 1 N N N -14.869 -8.242 9.935 5.073 -2.398 1.174 H2A CIS 95 CIS H43 H43 H 0 1 N N N -17.280 -8.057 11.243 5.816 -4.463 0.834 H43 CIS 96 CIS H44 H44 H 0 1 N N N -18.752 -5.708 10.023 7.363 -4.960 -1.751 H44 CIS 97 CIS HO3 HO3 H 0 1 N N N -19.281 -5.567 12.287 5.103 -4.681 -2.012 HO3 CIS 98 CIS H47 H47 H 0 1 N N N -18.536 -9.822 9.958 7.350 -5.278 2.096 H47 CIS 99 CIS H481 1H48 H 0 0 N N N -18.870 -9.510 6.945 9.759 -5.609 2.726 H481 CIS 100 CIS H482 2H48 H 0 0 N N N -19.094 -10.888 7.901 10.206 -4.368 1.531 H482 CIS 101 CIS HO7 HO7 H 0 1 N N N -16.976 -10.937 6.828 9.964 -3.520 3.647 HO7 CIS 102 CIS H46 H46 H 0 1 N N N -20.716 -8.897 9.125 8.729 -7.074 1.067 H46 CIS 103 CIS HO5 HO5 H 0 1 N N N -20.605 -6.764 8.153 10.249 -5.662 0.087 HO5 CIS 104 CIS H45 H45 H 0 1 N N N -19.852 -8.246 11.389 6.382 -6.897 0.398 H45 CIS 105 CIS H10 H10 H 0 1 N N N -22.512 -7.567 13.543 5.208 -9.739 -0.254 H10 CIS 106 CIS HN HN H 0 1 N N N -14.856 -4.930 12.247 3.887 -1.152 -1.694 HN CIS 107 CIS H191 1H19 H 0 0 N N N -15.187 -5.673 15.156 1.314 -0.413 -1.390 H191 CIS 108 CIS H192 2H19 H 0 0 N N N -14.700 -4.321 14.263 1.472 -2.149 -1.032 H192 CIS 109 CIS H201 1H20 H 0 0 N N N -12.489 -6.011 15.655 0.594 -1.758 1.253 H201 CIS 110 CIS H202 2H20 H 0 0 N N N -13.450 -5.009 16.630 0.436 -0.022 0.896 H202 CIS 111 CIS H211 1H21 H 0 0 N N N -12.826 -2.924 15.179 -1.141 -0.545 -0.945 H211 CIS 112 CIS H212 2H21 H 0 0 N N N -11.976 -3.883 14.093 -0.983 -2.282 -0.587 H212 CIS 113 CIS H221 1H22 H 0 0 N N N -10.543 -4.840 16.139 -1.861 -1.891 1.698 H221 CIS 114 CIS H222 2H22 H 0 0 N N N -11.347 -3.732 17.158 -2.019 -0.154 1.341 H222 CIS 115 CIS H231 1H23 H 0 0 N N N -10.475 -1.849 15.297 -3.596 -0.678 -0.500 H231 CIS 116 CIS H232 2H23 H 0 0 N N N -9.373 -3.049 14.855 -3.437 -2.414 -0.142 H232 CIS 117 CIS H241 1H24 H 0 0 N N N -9.655 -2.667 17.916 -4.316 -2.023 2.143 H241 CIS 118 CIS H242 2H24 H 0 0 N N N -9.035 -1.316 17.109 -4.474 -0.287 1.786 H242 CIS 119 CIS H251 1H25 H 0 0 N N N -7.085 -2.508 16.221 -6.051 -0.810 -0.055 H251 CIS 120 CIS H252 2H25 H 0 0 N N N -7.842 -4.035 16.278 -5.892 -2.547 0.303 H252 CIS 121 CIS H261 1H26 H 0 0 N N N -7.650 -4.185 18.783 -6.771 -2.156 2.589 H261 CIS 122 CIS H262 2H26 H 0 0 N N N -7.302 -2.527 18.949 -6.929 -0.420 2.231 H262 CIS 123 CIS H271 1H27 H 0 0 N N N -5.033 -3.294 19.037 -8.506 -0.943 0.390 H271 CIS 124 CIS H272 2H27 H 0 0 N N N -5.092 -3.068 17.357 -8.347 -2.679 0.748 H272 CIS 125 CIS H281 1H28 H 0 0 N N N -5.218 -5.442 16.851 -9.225 -2.289 3.034 H281 CIS 126 CIS H282 2H28 H 0 0 N N N -6.223 -5.804 18.171 -9.384 -0.552 2.676 H282 CIS 127 CIS H291 1H29 H 0 0 N N N -3.815 -4.956 19.518 -10.961 -1.076 0.835 H291 CIS 128 CIS H292 2H29 H 0 0 N N N -3.176 -5.654 18.100 -10.802 -2.812 1.193 H292 CIS 129 CIS H301 1H30 H 0 0 N N N -3.353 -7.712 19.221 -11.680 -2.421 3.479 H301 CIS 130 CIS H302 2H30 H 0 0 N N N -4.974 -7.717 18.739 -11.839 -0.685 3.121 H302 CIS 131 CIS H311 1H31 H 0 0 N N N -5.815 -6.840 20.881 -13.416 -1.208 1.280 H311 CIS 132 CIS H312 2H31 H 0 0 N N N -4.359 -6.031 21.260 -13.257 -2.945 1.638 H312 CIS 133 CIS H32 H32 H 0 1 N N N -3.708 -8.881 21.200 -14.224 -2.394 4.036 H32 CIS 134 CIS H33 H33 H 0 1 N N N -4.443 -8.944 23.617 -16.025 -0.847 3.736 H33 CIS 135 CIS H341 1H34 H 0 0 N N N -6.161 -6.650 22.626 -15.379 0.724 1.711 H341 CIS 136 CIS H342 2H34 H 0 0 N N N -4.845 -6.126 23.568 -14.790 -0.740 0.887 H342 CIS 137 CIS H351 1H35 H 0 0 N N N -5.622 -7.893 25.429 -17.071 -1.709 0.978 H351 CIS 138 CIS H352 2H35 H 0 0 N N N -7.013 -8.151 24.510 -17.660 -0.245 1.801 H352 CIS 139 CIS H361 1H36 H 0 0 N N N -6.224 -5.200 25.017 -16.992 1.124 -0.155 H361 CIS 140 CIS H362 2H36 H 0 0 N N N -6.787 -6.084 26.369 -16.402 -0.339 -0.979 H362 CIS 141 CIS H371 1H37 H 0 0 N N N -9.023 -6.551 25.252 -18.683 -1.308 -0.888 H371 CIS 142 CIS H372 2H37 H 0 0 N N N -8.481 -5.995 23.754 -19.272 0.156 -0.065 H372 CIS 143 CIS H381 1H38 H 0 0 N N N -7.814 -3.769 25.534 -18.604 1.525 -2.021 H381 CIS 144 CIS H382 2H38 H 0 0 N N N -9.265 -4.343 26.190 -18.015 0.061 -2.845 H382 CIS 145 CIS H391 1H39 H 0 0 N N N -10.544 -3.566 24.400 -20.295 -0.908 -2.754 H391 CIS 146 CIS H392 2H39 H 0 0 N N N -9.593 -4.387 23.246 -20.885 0.556 -1.931 H392 CIS 147 CIS H401 1H40 H 0 0 N N N -7.845 -2.208 24.041 -20.216 1.925 -3.887 H401 CIS 148 CIS H402 2H40 H 0 0 N N N -9.383 -1.489 24.150 -19.627 0.462 -4.711 H402 CIS 149 CIS H411 1H41 H 0 0 N N N -9.940 -2.310 21.710 -21.908 -0.507 -4.620 H411 CIS 150 CIS H412 2H41 H 0 0 N N N -8.477 -1.201 21.771 -22.497 0.957 -3.797 H412 CIS 151 CIS H413 3H41 H 0 0 N N N -8.402 -3.029 21.601 -21.910 1.054 -5.475 H413 CIS 152 # # 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 CIS C17 C16 SING N N 1 CIS C17 H171 SING N N 2 CIS C17 H172 SING N N 3 CIS C17 H173 SING N N 4 CIS C16 C15 SING N N 5 CIS C16 H161 SING N N 6 CIS C16 H162 SING N N 7 CIS C15 C14 SING N N 8 CIS C15 H151 SING N N 9 CIS C15 H152 SING N N 10 CIS C14 C13 SING N N 11 CIS C14 H141 SING N N 12 CIS C14 H142 SING N N 13 CIS C13 C12 SING N N 14 CIS C13 H131 SING N N 15 CIS C13 H132 SING N N 16 CIS C12 C11 SING N N 17 CIS C12 H121 SING N N 18 CIS C12 H122 SING N N 19 CIS C11 C10 SING N N 20 CIS C11 H111 SING N N 21 CIS C11 H112 SING N N 22 CIS C10 C9 SING N N 23 CIS C10 H101 SING N N 24 CIS C10 H102 SING N N 25 CIS C9 C8 SING N N 26 CIS C9 H91 SING N N 27 CIS C9 H92 SING N N 28 CIS C8 C7 SING N N 29 CIS C8 H81 SING N N 30 CIS C8 H82 SING N N 31 CIS C7 C6 SING N N 32 CIS C7 H71 SING N N 33 CIS C7 H72 SING N N 34 CIS C6 C5 SING N N 35 CIS C6 H61 SING N N 36 CIS C6 H62 SING N N 37 CIS C5 C4 SING N N 38 CIS C5 H51 SING N N 39 CIS C5 H52 SING N N 40 CIS C4 C3 DOUB N E 41 CIS C4 H4 SING N N 42 CIS C3 C2 SING N N 43 CIS C3 H3 SING N N 44 CIS C2 O1 SING N N 45 CIS C2 C1 SING N N 46 CIS C2 H2 SING N N 47 CIS O1 HO1 SING N N 48 CIS C1 C SING N N 49 CIS C1 N SING N N 50 CIS C1 H1 SING N N 51 CIS C O SING N N 52 CIS C H1A SING N N 53 CIS C H2A SING N N 54 CIS O C43 SING N N 55 CIS C43 C44 SING N N 56 CIS C43 O6 SING N N 57 CIS C43 H43 SING N N 58 CIS C44 O3 SING N N 59 CIS C44 C45 SING N N 60 CIS C44 H44 SING N N 61 CIS O3 HO3 SING N N 62 CIS O6 C47 SING N N 63 CIS C47 C48 SING N N 64 CIS C47 C46 SING N N 65 CIS C47 H47 SING N N 66 CIS C48 O7 SING N N 67 CIS C48 H481 SING N N 68 CIS C48 H482 SING N N 69 CIS O7 HO7 SING N N 70 CIS C46 O5 SING N N 71 CIS C46 C45 SING N N 72 CIS C46 H46 SING N N 73 CIS O5 HO5 SING N N 74 CIS C45 O4 SING N N 75 CIS C45 H45 SING N N 76 CIS O4 S SING N N 77 CIS S O10 SING N N 78 CIS S O9 DOUB N N 79 CIS S O8 DOUB N N 80 CIS O10 H10 SING N N 81 CIS N C18 SING N N 82 CIS N HN SING N N 83 CIS C18 O2 DOUB N N 84 CIS C18 C19 SING N N 85 CIS C19 C20 SING N N 86 CIS C19 H191 SING N N 87 CIS C19 H192 SING N N 88 CIS C20 C21 SING N N 89 CIS C20 H201 SING N N 90 CIS C20 H202 SING N N 91 CIS C21 C22 SING N N 92 CIS C21 H211 SING N N 93 CIS C21 H212 SING N N 94 CIS C22 C23 SING N N 95 CIS C22 H221 SING N N 96 CIS C22 H222 SING N N 97 CIS C23 C24 SING N N 98 CIS C23 H231 SING N N 99 CIS C23 H232 SING N N 100 CIS C24 C25 SING N N 101 CIS C24 H241 SING N N 102 CIS C24 H242 SING N N 103 CIS C25 C26 SING N N 104 CIS C25 H251 SING N N 105 CIS C25 H252 SING N N 106 CIS C26 C27 SING N N 107 CIS C26 H261 SING N N 108 CIS C26 H262 SING N N 109 CIS C27 C28 SING N N 110 CIS C27 H271 SING N N 111 CIS C27 H272 SING N N 112 CIS C28 C29 SING N N 113 CIS C28 H281 SING N N 114 CIS C28 H282 SING N N 115 CIS C29 C30 SING N N 116 CIS C29 H291 SING N N 117 CIS C29 H292 SING N N 118 CIS C30 C31 SING N N 119 CIS C30 H301 SING N N 120 CIS C30 H302 SING N N 121 CIS C31 C32 SING N N 122 CIS C31 H311 SING N N 123 CIS C31 H312 SING N N 124 CIS C32 C33 DOUB N Z 125 CIS C32 H32 SING N N 126 CIS C33 C34 SING N N 127 CIS C33 H33 SING N N 128 CIS C34 C35 SING N N 129 CIS C34 H341 SING N N 130 CIS C34 H342 SING N N 131 CIS C35 C36 SING N N 132 CIS C35 H351 SING N N 133 CIS C35 H352 SING N N 134 CIS C36 C37 SING N N 135 CIS C36 H361 SING N N 136 CIS C36 H362 SING N N 137 CIS C37 C38 SING N N 138 CIS C37 H371 SING N N 139 CIS C37 H372 SING N N 140 CIS C38 C39 SING N N 141 CIS C38 H381 SING N N 142 CIS C38 H382 SING N N 143 CIS C39 C40 SING N N 144 CIS C39 H391 SING N N 145 CIS C39 H392 SING N N 146 CIS C40 C41 SING N N 147 CIS C40 H401 SING N N 148 CIS C40 H402 SING N N 149 CIS C41 H411 SING N N 150 CIS C41 H412 SING N N 151 CIS C41 H413 SING N N 152 # # 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 CIS SMILES ACDLabs 10.04 "O=S(=O)(O)OC1C(O)C(OC(OCC(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)C(O)/C=C/CCCCCCCCCCCCC)C1O)CO" CIS SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[S](O)(=O)=O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC" CIS SMILES CACTVS 3.341 "CCCCCCCCCCCCCC=C[CH](O)[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O[S](O)(=O)=O)[CH]1O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC" CIS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCC\C=C\[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)O" CIS SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)O)OS(=O)(=O)O)O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O" CIS InChI InChI 1.03 "InChI=1S/C48H91NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-58-48-46(54)47(60-61(55,56)57)45(53)43(39-50)59-48/h17-18,35,37,41-43,45-48,50-51,53-54H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)(H,55,56,57)/b18-17-,37-35+/t41-,42+,43+,45-,46+,47-,48+/m0/s1" CIS InChIKey InChI 1.03 ZZQWQNAZXFNSEP-JCOQVFCVSA-N # # 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 CIS "SYSTEMATIC NAME" ACDLabs 10.04 "(15Z)-N-[(1S,2R,3E)-2-hydroxy-1-{[(3-O-sulfo-beta-D-galactopyranosyl)oxy]methyl}heptadec-3-en-1-yl]tetracos-15-enamide" CIS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]oxan-4-yl] hydrogen sulfate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CIS "Create component" 2005-09-26 RCSB CIS "Modify descriptor" 2011-06-04 RCSB CIS "Modify synonyms" 2020-06-05 PDBE # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 CIS "(2S,3R,4E)-N-NERVONIC-1-[BETA-D-(3-SULFATE)-GALACTOPYRANOSYL]-2-AMINO-OCTADECENE-3-OL" ? ? 2 CIS "CIS-TETRACOSENOYL SULFATIDE" ? ? ##