data_SFT # _chem_comp.id SFT _chem_comp.name SULFOGALACTOCERAMIDE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C48 H93 N O12 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms SULFATIDE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-01-12 _chem_comp.pdbx_modified_date 2021-03-01 _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 908.317 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SFT _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 2BHI _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 SFT C42 2C4 C 0 1 N N N 42.674 -0.606 30.807 24.623 -4.986 -1.017 C42 SFT 1 SFT C32 2C3 C 0 1 N N N 42.220 -1.543 31.928 23.507 -3.939 -1.036 C32 SFT 2 SFT C22 2C2 C 0 1 N N N 42.926 -1.170 33.232 22.165 -4.620 -0.758 C22 SFT 3 SFT CCA 2C1 C 0 1 N N N 42.626 -2.151 34.368 21.049 -3.573 -0.777 CCA SFT 4 SFT C02 2C0 C 0 1 N N N 43.518 -1.796 35.561 19.707 -4.254 -0.500 C02 SFT 5 SFT C91 1C9 C 0 1 N N N 43.430 -2.781 36.731 18.591 -3.208 -0.519 C91 SFT 6 SFT C81 1C8 C 0 1 N N N 42.131 -2.667 37.533 17.249 -3.888 -0.241 C81 SFT 7 SFT C71 1C7 C 0 1 N N N 40.967 -3.392 36.854 16.133 -2.842 -0.260 C71 SFT 8 SFT C61 1C6 C 0 1 N N N 39.680 -3.272 37.672 14.791 -3.522 0.017 C61 SFT 9 SFT C51 1C5 C 0 1 N N N 39.003 -1.915 37.470 13.675 -2.476 -0.002 C51 SFT 10 SFT C41 1C4 C 0 1 N N N 37.744 -1.815 38.335 12.333 -3.156 0.276 C41 SFT 11 SFT C31 1C3 C 0 1 N N N 36.924 -0.559 38.028 11.217 -2.110 0.257 C31 SFT 12 SFT C21 1C2 C 0 1 N N N 36.258 -0.606 36.649 9.875 -2.791 0.534 C21 SFT 13 SFT CBA 1C1 C 0 1 N N N 37.255 -0.527 35.490 8.759 -1.744 0.515 CBA SFT 14 SFT C01 1C0 C 0 1 N N N 36.554 -0.846 34.167 7.417 -2.425 0.793 C01 SFT 15 SFT "C9'" "C9'" C 0 1 N N N 37.525 -0.860 32.983 6.301 -1.378 0.774 "C9'" SFT 16 SFT "C8'" "C8'" C 0 1 N N N 37.745 0.529 32.377 4.959 -2.059 1.051 "C8'" SFT 17 SFT "C7'" "C7'" C 0 1 N N N 38.816 0.510 31.281 3.843 -1.012 1.032 "C7'" SFT 18 SFT "C6'" "C6'" C 0 1 N N N 38.464 -0.408 30.106 2.501 -1.693 1.310 "C6'" SFT 19 SFT "C5'" "C5'" C 0 1 N N N 37.349 0.144 29.212 1.385 -0.647 1.291 "C5'" SFT 20 SFT "C4'" "C4'" C 0 1 N N N 37.844 1.136 28.156 0.043 -1.327 1.568 "C4'" SFT 21 SFT "C3'" "C3'" C 0 1 N N N 38.871 0.501 27.215 -1.073 -0.281 1.549 "C3'" SFT 22 SFT "C2'" "C2'" C 0 1 N N R 38.951 1.236 25.872 -2.415 -0.961 1.827 "C2'" SFT 23 SFT "O2'" "O2'" O 0 1 N N N 39.115 2.644 26.071 -2.415 -1.490 3.154 "O2'" SFT 24 SFT "C1'" "C1'" C 0 1 N N N 40.105 0.674 25.048 -3.527 0.046 1.687 "C1'" SFT 25 SFT "O1'" "O1'" O 0 1 N N N 41.019 1.404 24.642 -4.191 0.354 2.654 "O1'" SFT 26 SFT N1 N1 N 0 1 N N N 40.036 -0.637 24.817 -3.784 0.604 0.487 N1 SFT 27 SFT C2 C2 C 0 1 N N S 41.018 -1.408 24.042 -4.866 1.582 0.351 C2 SFT 28 SFT C1 C1 C 0 1 N N N 40.720 -1.276 22.545 -4.345 2.973 0.722 C1 SFT 29 SFT O1 O1 O 0 1 N N N 39.563 -2.052 22.199 -3.349 3.375 -0.221 O1 SFT 30 SFT C1B C1* C 0 1 N N R 39.011 -1.685 20.926 -2.904 4.673 0.177 C1B SFT 31 SFT C2B C2* C 0 1 N N R 38.107 -0.458 21.065 -1.743 5.110 -0.719 C2B SFT 32 SFT O2B O2* O 0 1 N N N 37.051 -0.742 21.983 -0.678 4.163 -0.616 O2B SFT 33 SFT "O5'" O5* O 0 1 N N N 40.008 -1.465 19.916 -3.981 5.601 0.057 "O5'" SFT 34 SFT C5B C5* C 0 1 N N R 39.443 -1.242 18.614 -3.554 6.835 0.630 C5B SFT 35 SFT C6B C6* C 0 1 N N N 40.533 -1.036 17.559 -4.737 7.802 0.696 C6B SFT 36 SFT "O6'" O6* O 0 1 N N N 41.343 -2.206 17.426 -5.723 7.289 1.594 "O6'" SFT 37 SFT C4B C4* C 0 1 N N S 38.579 0.018 18.639 -2.444 7.448 -0.228 C4B SFT 38 SFT "O4'" O4* O 0 1 N N N 39.425 1.146 18.866 -2.928 7.659 -1.556 "O4'" SFT 39 SFT C3B C3* C 0 1 N N S 37.501 -0.045 19.723 -1.250 6.488 -0.261 C3B SFT 40 SFT "O3'" O3* O 0 1 N N N 36.906 1.254 19.826 -0.267 6.977 -1.176 "O3'" SFT 41 SFT S S S 0 1 N N N 35.557 1.270 20.304 0.773 7.718 -0.348 S SFT 42 SFT O3S O3S O 0 1 N N N 34.718 1.958 19.370 1.678 8.286 -1.285 O3S SFT 43 SFT O1S O1S O 0 1 N N N 35.032 -0.055 20.768 1.573 6.675 0.419 O1S SFT 44 SFT O2S O2S O 0 1 N N N 35.577 2.139 21.525 0.042 8.442 0.632 O2S SFT 45 SFT C3 C3 C 0 1 N N R 42.474 -1.032 24.343 -5.365 1.594 -1.095 C3 SFT 46 SFT O2 O2 O 0 1 N N N 43.312 -1.941 23.623 -6.355 2.612 -1.250 O2 SFT 47 SFT C4 C4 C 0 1 N N N 42.761 -1.128 25.846 -5.967 0.253 -1.429 C4 SFT 48 SFT C5 C5 C 0 1 N N N 44.055 -1.032 26.352 -7.192 0.181 -1.887 C5 SFT 49 SFT C6 C6 C 0 1 N N N 44.277 -1.119 27.723 -7.794 -1.160 -2.221 C6 SFT 50 SFT C7 C7 C 0 1 N N N 45.642 -1.686 28.133 -9.108 -1.333 -1.457 C7 SFT 51 SFT C8 C8 C 0 1 N N N 46.821 -0.804 27.707 -9.719 -2.694 -1.796 C8 SFT 52 SFT C9 C9 C 0 1 N N N 47.931 -0.711 28.760 -11.033 -2.868 -1.032 C9 SFT 53 SFT C10 C10 C 0 1 N N N 48.717 -2.004 28.997 -11.644 -4.229 -1.372 C10 SFT 54 SFT C11 C11 C 0 1 N N N 49.807 -1.753 30.043 -12.958 -4.403 -0.607 C11 SFT 55 SFT C12 C12 C 0 1 N N N 50.724 -2.966 30.223 -13.569 -5.764 -0.947 C12 SFT 56 SFT C13 C13 C 0 1 N N N 51.890 -2.708 31.183 -14.884 -5.937 -0.182 C13 SFT 57 SFT C14 C14 C 0 1 N N N 51.470 -2.603 32.652 -15.495 -7.298 -0.522 C14 SFT 58 SFT C15 C15 C 0 1 N N N 50.913 -1.229 33.033 -16.809 -7.472 0.242 C15 SFT 59 SFT C16 C16 C 0 1 N N N 52.012 -0.162 33.031 -17.420 -8.833 -0.097 C16 SFT 60 SFT C17 C17 C 0 1 N N N 51.494 1.209 33.473 -18.734 -9.007 0.667 C17 SFT 61 SFT C18 C18 C 0 1 N N N 51.038 1.201 34.934 -19.345 -10.368 0.328 C18 SFT 62 SFT "H2'1" "1H2'" H 0 0 N N N 42.159 -0.878 29.856 24.654 -5.465 -0.038 "H2'1" SFT 63 SFT "H2'2" "2H2'" H 0 0 N N N 43.783 -0.593 30.694 24.431 -5.736 -1.783 "H2'2" SFT 64 SFT "H2'3" "3H2'" H 0 0 N N N 42.526 0.467 31.072 25.579 -4.501 -1.214 "H2'3" SFT 65 SFT H2A1 1H2A H 0 0 N N N 42.368 -2.616 31.663 23.699 -3.189 -0.269 H2A1 SFT 66 SFT H2A2 2H2A H 0 0 N N N 41.111 -1.556 32.041 23.475 -3.460 -2.014 H2A2 SFT 67 SFT H2B1 1H2B H 0 0 N N N 42.684 -0.124 33.533 21.973 -5.370 -1.525 H2B1 SFT 68 SFT H2B2 2H2B H 0 0 N N N 44.025 -1.063 33.076 22.196 -5.099 0.220 H2B2 SFT 69 SFT H2C1 1H2C H 0 0 N N N 42.733 -3.216 34.055 21.241 -2.823 -0.011 H2C1 SFT 70 SFT H2C2 2H2C H 0 0 N N N 41.544 -2.179 34.635 21.017 -3.094 -1.756 H2C2 SFT 71 SFT H2D1 1H2D H 0 0 N N N 43.307 -0.758 35.910 19.515 -5.004 -1.266 H2D1 SFT 72 SFT H2D2 2H2D H 0 0 N N N 44.577 -1.675 35.233 19.738 -4.734 0.479 H2D2 SFT 73 SFT "H1'1" "1H1'" H 0 0 N N N 44.316 -2.678 37.400 18.783 -2.457 0.248 "H1'1" SFT 74 SFT "H1'2" "2H1'" H 0 0 N N N 43.584 -3.827 36.377 18.559 -2.728 -1.497 "H1'2" SFT 75 SFT H1A1 1H1A H 0 0 N N N 41.877 -1.601 37.740 17.057 -4.639 -1.008 H1A1 SFT 76 SFT H1A2 2H1A H 0 0 N N N 42.271 -3.022 38.581 17.280 -4.368 0.737 H1A2 SFT 77 SFT H1B1 1H1B H 0 0 N N N 41.218 -4.457 36.641 16.325 -2.091 0.506 H1B1 SFT 78 SFT H1B2 2H1B H 0 0 N N N 40.820 -3.037 35.807 16.101 -2.362 -1.239 H1B2 SFT 79 SFT H1C1 1H1C H 0 0 N N N 39.865 -3.477 38.752 14.599 -4.273 -0.749 H1C1 SFT 80 SFT H1C2 2H1C H 0 0 N N N 38.980 -4.112 37.453 14.822 -4.002 0.996 H1C2 SFT 81 SFT H1D1 1H1D H 0 0 N N N 38.786 -1.715 36.395 13.867 -1.725 0.765 H1D1 SFT 82 SFT H1D2 2H1D H 0 0 N N N 39.704 -1.069 37.657 13.643 -1.996 -0.980 H1D2 SFT 83 SFT H1E1 1H1E H 0 0 N N N 37.995 -1.876 39.420 12.141 -3.907 -0.491 H1E1 SFT 84 SFT H1E2 2H1E H 0 0 N N N 37.120 -2.735 38.245 12.364 -3.636 1.254 H1E2 SFT 85 SFT H1F1 1H1F H 0 0 N N N 37.545 0.360 38.140 11.409 -1.359 1.023 H1F1 SFT 86 SFT H1F2 2H1F H 0 0 N N N 36.172 -0.368 38.828 11.185 -1.630 -0.722 H1F2 SFT 87 SFT H1G1 1H1G H 0 0 N N N 35.481 0.189 36.557 9.683 -3.541 -0.232 H1G1 SFT 88 SFT H1G2 2H1G H 0 0 N N N 35.611 -1.509 36.553 9.906 -3.270 1.513 H1G2 SFT 89 SFT H1H1 1H1H H 0 0 N N N 38.143 -1.180 35.659 8.951 -0.994 1.282 H1H1 SFT 90 SFT H1H2 2H1H H 0 0 N N N 37.779 0.457 35.457 8.727 -1.264 -0.463 H1H2 SFT 91 SFT H1I1 1H1I H 0 0 N N N 35.705 -0.147 33.983 7.225 -3.175 0.026 H1I1 SFT 92 SFT H1I2 2H1I H 0 0 N N N 35.986 -1.803 34.233 7.448 -2.904 1.771 H1I2 SFT 93 SFT "H9'1" "1H9'" H 0 0 N N N 37.194 -1.587 32.205 6.493 -0.628 1.540 "H9'1" SFT 94 SFT "H9'2" "2H9'" H 0 0 N N N 38.495 -1.329 33.269 6.269 -0.899 -0.205 "H9'2" SFT 95 SFT "H8'1" "1H8'" H 0 0 N N N 37.984 1.282 33.164 4.767 -2.809 0.285 "H8'1" SFT 96 SFT "H8'2" "2H8'" H 0 0 N N N 36.789 0.964 32.003 4.990 -2.539 2.030 "H8'2" SFT 97 SFT "H7'1" "1H7'" H 0 0 N N N 39.813 0.246 31.705 4.035 -0.262 1.799 "H7'1" SFT 98 SFT "H7'2" "2H7'" H 0 0 N N N 39.036 1.543 30.924 3.811 -0.533 0.054 "H7'2" SFT 99 SFT "H6'1" "1H6'" H 0 0 N N N 38.210 -1.432 30.467 2.309 -2.444 0.543 "H6'1" SFT 100 SFT "H6'2" "2H6'" H 0 0 N N N 39.372 -0.644 29.504 2.532 -2.173 2.288 "H6'2" SFT 101 SFT "H5'1" "1H5'" H 0 0 N N N 36.538 0.597 29.828 1.577 0.104 2.057 "H5'1" SFT 102 SFT "H5'2" "2H5'" H 0 0 N N N 36.779 -0.687 28.735 1.353 -0.167 0.312 "H5'2" SFT 103 SFT "H4'1" "1H4'" H 0 0 N N N 38.245 2.064 28.627 -0.149 -2.078 0.802 "H4'1" SFT 104 SFT "H4'2" "2H4'" H 0 0 N N N 36.994 1.581 27.588 0.074 -1.807 2.547 "H4'2" SFT 105 SFT "H3'1" "1H3'" H 0 0 N N N 38.669 -0.586 27.070 -0.881 0.470 2.316 "H3'1" SFT 106 SFT "H3'2" "2H3'" H 0 0 N N N 39.873 0.431 27.698 -1.105 0.199 0.571 "H3'2" SFT 107 SFT "H2'" "H2'" H 0 1 N N N 38.000 1.064 25.316 -2.566 -1.771 1.113 "H2'" SFT 108 SFT HA HA H 0 1 N N N 39.165 3.099 25.239 -2.279 -0.743 3.753 HA SFT 109 SFT H1 H1 H 0 1 N N N 39.241 -1.143 25.208 -3.253 0.357 -0.286 H1 SFT 110 SFT H2 H2 H 0 1 N N N 40.888 -2.481 24.314 -5.686 1.313 1.016 H2 SFT 111 SFT HA1 1HA H 0 1 N N N 41.603 -1.544 21.919 -5.169 3.686 0.706 HA1 SFT 112 SFT HB2 2HB H 0 1 N N N 40.615 -0.211 22.234 -3.909 2.943 1.720 HB2 SFT 113 SFT "H1'" H1* H 0 1 N N N 38.372 -2.532 20.584 -2.569 4.640 1.214 "H1'" SFT 114 SFT H2B H2* H 0 1 N N N 38.711 0.390 21.463 -2.081 5.169 -1.753 H2B SFT 115 SFT HB HB H 0 1 N N N 36.490 0.020 22.069 -1.030 3.313 -0.913 HB SFT 116 SFT "H5'" H5* H 0 1 N N N 38.813 -2.117 18.329 -3.176 6.656 1.637 "H5'" SFT 117 SFT H6A1 1H6* H 0 0 N N N 41.148 -0.132 17.774 -4.393 8.774 1.050 H6A1 SFT 118 SFT H6A2 2H6* H 0 0 N N N 40.104 -0.719 16.580 -5.173 7.911 -0.298 H6A2 SFT 119 SFT "H6'" H6* H 0 1 N N N 42.019 -2.078 16.771 -6.449 7.927 1.606 "H6'" SFT 120 SFT "H4'" H4* H 0 1 N N N 38.084 0.134 17.647 -2.135 8.400 0.203 "H4'" SFT 121 SFT HC HC H 0 1 N N N 40.094 1.185 18.193 -3.681 8.262 -1.487 HC SFT 122 SFT "H3'" H3* H 0 1 N N N 36.722 -0.785 19.426 -0.816 6.410 0.735 "H3'" SFT 123 SFT H1S H1S H 0 1 N N N 34.137 -0.044 21.085 2.230 7.155 0.941 H1S SFT 124 SFT H3 H3 H 0 1 N N N 42.669 0.009 23.993 -4.529 1.794 -1.766 H3 SFT 125 SFT HD HD H 0 1 N N N 44.214 -1.708 23.809 -7.034 2.445 -0.582 HD SFT 126 SFT H4 H4 H 0 1 N N N 41.921 -1.277 26.545 -5.388 -0.648 -1.291 H4 SFT 127 SFT H5 H5 H 0 1 N N N 44.905 -0.887 25.665 -7.771 1.082 -2.025 H5 SFT 128 SFT H6C1 1H6C H 0 0 N N N 43.459 -1.703 28.207 -7.987 -1.214 -3.293 H6C1 SFT 129 SFT H6C2 2H6C H 0 0 N N N 44.117 -0.124 28.200 -7.100 -1.951 -1.936 H6C2 SFT 130 SFT H7C1 1H7C H 0 0 N N N 45.769 -2.726 27.752 -8.915 -1.278 -0.386 H7C1 SFT 131 SFT H7C2 2H7C H 0 0 N N N 45.674 -1.886 29.229 -9.801 -0.542 -1.743 H7C2 SFT 132 SFT H8C1 1H8C H 0 0 N N N 46.467 0.213 27.417 -9.912 -2.749 -2.868 H8C1 SFT 133 SFT H8C2 2H8C H 0 0 N N N 47.234 -1.144 26.729 -9.025 -3.485 -1.511 H8C2 SFT 134 SFT H9C1 1H9C H 0 0 N N N 47.515 -0.333 29.723 -10.840 -2.813 0.039 H9C1 SFT 135 SFT H9C2 2H9C H 0 0 N N N 48.629 0.121 28.508 -11.727 -2.077 -1.318 H9C2 SFT 136 SFT H101 1H10 H 0 0 N N N 49.130 -2.426 28.051 -11.837 -4.284 -2.443 H101 SFT 137 SFT H102 2H10 H 0 0 N N N 48.054 -2.856 29.275 -10.951 -5.020 -1.086 H102 SFT 138 SFT H111 1H11 H 0 0 N N N 49.367 -1.432 31.016 -12.766 -4.348 0.464 H111 SFT 139 SFT H112 2H11 H 0 0 N N N 50.394 -0.836 29.803 -13.652 -3.612 -0.893 H112 SFT 140 SFT H121 1H12 H 0 0 N N N 51.096 -3.331 29.237 -13.762 -5.819 -2.018 H121 SFT 141 SFT H122 2H12 H 0 0 N N N 50.139 -3.860 30.542 -12.876 -6.555 -0.661 H122 SFT 142 SFT H131 1H13 H 0 0 N N N 52.461 -1.802 30.872 -14.691 -5.883 0.889 H131 SFT 143 SFT H132 2H13 H 0 0 N N N 52.682 -3.482 31.056 -15.577 -5.146 -0.468 H132 SFT 144 SFT H141 1H14 H 0 0 N N N 52.313 -2.887 33.324 -15.687 -7.353 -1.593 H141 SFT 145 SFT H142 2H14 H 0 0 N N N 50.745 -3.409 32.913 -14.801 -8.089 -0.236 H142 SFT 146 SFT H151 1H15 H 0 0 N N N 50.376 -1.262 34.010 -16.616 -7.417 1.314 H151 SFT 147 SFT H152 2H15 H 0 0 N N N 50.059 -0.938 32.378 -17.502 -6.681 -0.043 H152 SFT 148 SFT H161 1H16 H 0 0 N N N 52.512 -0.101 32.036 -17.613 -8.888 -1.168 H161 SFT 149 SFT H162 2H16 H 0 0 N N N 52.883 -0.481 33.649 -16.726 -9.624 0.189 H162 SFT 150 SFT H171 1H17 H 0 0 N N N 50.686 1.574 32.798 -18.541 -8.952 1.739 H171 SFT 151 SFT H172 2H17 H 0 0 N N N 52.250 2.007 33.288 -19.427 -8.216 0.382 H172 SFT 152 SFT H181 1H18 H 0 0 N N N 50.661 2.200 35.256 -20.281 -10.492 0.872 H181 SFT 153 SFT H182 2H18 H 0 0 N N N 51.846 0.836 35.609 -19.538 -10.423 -0.743 H182 SFT 154 SFT H183 3H18 H 0 0 N N N 50.282 0.403 35.119 -18.652 -11.159 0.613 H183 SFT 155 # # 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 SFT C42 C32 SING N N 1 SFT C42 "H2'1" SING N N 2 SFT C42 "H2'2" SING N N 3 SFT C42 "H2'3" SING N N 4 SFT C32 C22 SING N N 5 SFT C32 H2A1 SING N N 6 SFT C32 H2A2 SING N N 7 SFT C22 CCA SING N N 8 SFT C22 H2B1 SING N N 9 SFT C22 H2B2 SING N N 10 SFT CCA C02 SING N N 11 SFT CCA H2C1 SING N N 12 SFT CCA H2C2 SING N N 13 SFT C02 C91 SING N N 14 SFT C02 H2D1 SING N N 15 SFT C02 H2D2 SING N N 16 SFT C91 C81 SING N N 17 SFT C91 "H1'1" SING N N 18 SFT C91 "H1'2" SING N N 19 SFT C81 C71 SING N N 20 SFT C81 H1A1 SING N N 21 SFT C81 H1A2 SING N N 22 SFT C71 C61 SING N N 23 SFT C71 H1B1 SING N N 24 SFT C71 H1B2 SING N N 25 SFT C61 C51 SING N N 26 SFT C61 H1C1 SING N N 27 SFT C61 H1C2 SING N N 28 SFT C51 C41 SING N N 29 SFT C51 H1D1 SING N N 30 SFT C51 H1D2 SING N N 31 SFT C41 C31 SING N N 32 SFT C41 H1E1 SING N N 33 SFT C41 H1E2 SING N N 34 SFT C31 C21 SING N N 35 SFT C31 H1F1 SING N N 36 SFT C31 H1F2 SING N N 37 SFT C21 CBA SING N N 38 SFT C21 H1G1 SING N N 39 SFT C21 H1G2 SING N N 40 SFT CBA C01 SING N N 41 SFT CBA H1H1 SING N N 42 SFT CBA H1H2 SING N N 43 SFT C01 "C9'" SING N N 44 SFT C01 H1I1 SING N N 45 SFT C01 H1I2 SING N N 46 SFT "C9'" "C8'" SING N N 47 SFT "C9'" "H9'1" SING N N 48 SFT "C9'" "H9'2" SING N N 49 SFT "C8'" "C7'" SING N N 50 SFT "C8'" "H8'1" SING N N 51 SFT "C8'" "H8'2" SING N N 52 SFT "C7'" "C6'" SING N N 53 SFT "C7'" "H7'1" SING N N 54 SFT "C7'" "H7'2" SING N N 55 SFT "C6'" "C5'" SING N N 56 SFT "C6'" "H6'1" SING N N 57 SFT "C6'" "H6'2" SING N N 58 SFT "C5'" "C4'" SING N N 59 SFT "C5'" "H5'1" SING N N 60 SFT "C5'" "H5'2" SING N N 61 SFT "C4'" "C3'" SING N N 62 SFT "C4'" "H4'1" SING N N 63 SFT "C4'" "H4'2" SING N N 64 SFT "C3'" "C2'" SING N N 65 SFT "C3'" "H3'1" SING N N 66 SFT "C3'" "H3'2" SING N N 67 SFT "C2'" "O2'" SING N N 68 SFT "C2'" "C1'" SING N N 69 SFT "C2'" "H2'" SING N N 70 SFT "O2'" HA SING N N 71 SFT "C1'" "O1'" DOUB N N 72 SFT "C1'" N1 SING N N 73 SFT N1 C2 SING N N 74 SFT N1 H1 SING N N 75 SFT C2 C1 SING N N 76 SFT C2 C3 SING N N 77 SFT C2 H2 SING N N 78 SFT C1 O1 SING N N 79 SFT C1 HA1 SING N N 80 SFT C1 HB2 SING N N 81 SFT O1 C1B SING N N 82 SFT C1B C2B SING N N 83 SFT C1B "O5'" SING N N 84 SFT C1B "H1'" SING N N 85 SFT C2B O2B SING N N 86 SFT C2B C3B SING N N 87 SFT C2B H2B SING N N 88 SFT O2B HB SING N N 89 SFT "O5'" C5B SING N N 90 SFT C5B C6B SING N N 91 SFT C5B C4B SING N N 92 SFT C5B "H5'" SING N N 93 SFT C6B "O6'" SING N N 94 SFT C6B H6A1 SING N N 95 SFT C6B H6A2 SING N N 96 SFT "O6'" "H6'" SING N N 97 SFT C4B "O4'" SING N N 98 SFT C4B C3B SING N N 99 SFT C4B "H4'" SING N N 100 SFT "O4'" HC SING N N 101 SFT C3B "O3'" SING N N 102 SFT C3B "H3'" SING N N 103 SFT "O3'" S SING N N 104 SFT S O3S DOUB N N 105 SFT S O1S SING N N 106 SFT S O2S DOUB N N 107 SFT O1S H1S SING N N 108 SFT C3 O2 SING N N 109 SFT C3 C4 SING N N 110 SFT C3 H3 SING N N 111 SFT O2 HD SING N N 112 SFT C4 C5 DOUB N E 113 SFT C4 H4 SING N N 114 SFT C5 C6 SING N N 115 SFT C5 H5 SING N N 116 SFT C6 C7 SING N N 117 SFT C6 H6C1 SING N N 118 SFT C6 H6C2 SING N N 119 SFT C7 C8 SING N N 120 SFT C7 H7C1 SING N N 121 SFT C7 H7C2 SING N N 122 SFT C8 C9 SING N N 123 SFT C8 H8C1 SING N N 124 SFT C8 H8C2 SING N N 125 SFT C9 C10 SING N N 126 SFT C9 H9C1 SING N N 127 SFT C9 H9C2 SING N N 128 SFT C10 C11 SING N N 129 SFT C10 H101 SING N N 130 SFT C10 H102 SING N N 131 SFT C11 C12 SING N N 132 SFT C11 H111 SING N N 133 SFT C11 H112 SING N N 134 SFT C12 C13 SING N N 135 SFT C12 H121 SING N N 136 SFT C12 H122 SING N N 137 SFT C13 C14 SING N N 138 SFT C13 H131 SING N N 139 SFT C13 H132 SING N N 140 SFT C14 C15 SING N N 141 SFT C14 H141 SING N N 142 SFT C14 H142 SING N N 143 SFT C15 C16 SING N N 144 SFT C15 H151 SING N N 145 SFT C15 H152 SING N N 146 SFT C16 C17 SING N N 147 SFT C16 H161 SING N N 148 SFT C16 H162 SING N N 149 SFT C17 C18 SING N N 150 SFT C17 H171 SING N N 151 SFT C17 H172 SING N N 152 SFT C18 H181 SING N N 153 SFT C18 H182 SING N N 154 SFT C18 H183 SING N N 155 # # 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 SFT SMILES ACDLabs 10.04 "O=S(=O)(O)OC1C(O)C(OC(OCC(NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC)C(O)/C=C/CCCCCCCCCCCCC)C1O)CO" SFT SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[S](O)(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC" SFT SMILES CACTVS 3.341 "CCCCCCCCCCCCCCCCCCCCCC[CH](O)C(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O[S](O)(=O)=O)[CH]1O)[CH](O)C=CCCCCCCCCCCCCC" SFT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)[C@@H](\C=C\CCCCCCCCCCCCC)O)O" SFT SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)OS(=O)(=O)O)O)C(C=CCCCCCCCCCCCCC)O)O" SFT InChI InChI 1.03 "InChI=1S/C48H93NO12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(52)47(55)49-40(41(51)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)39-59-48-45(54)46(61-62(56,57)58)44(53)43(38-50)60-48/h34,36,40-46,48,50-54H,3-33,35,37-39H2,1-2H3,(H,49,55)(H,56,57,58)/b36-34+/t40-,41+,42+,43+,44-,45+,46-,48+/m0/s1" SFT InChIKey InChI 1.03 QTTLKKFUOJQIRB-JOLIRYOJSA-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 SFT "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-2-hydroxy-N-[(1S,2R,3E)-2-hydroxy-1-{[(3-O-sulfo-beta-D-galactopyranosyl)oxy]methyl}heptadec-3-en-1-yl]tetracosanamide" SFT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[(E,2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxytetracosanoyl]amino]octadec-4-enoxy]-6-(hydroxymethyl)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 SFT "Create component" 2005-01-12 RCSB SFT "Modify descriptor" 2011-06-04 RCSB SFT "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SFT _pdbx_chem_comp_synonyms.name SULFATIDE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##