data_5F9 # _chem_comp.id 5F9 _chem_comp.name Arachinoyl-CoA _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C41 H74 N7 O17 P3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-18 _chem_comp.pdbx_modified_date 2016-01-15 _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 1062.049 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5F9 _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 5DTW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 5F9 O19 O1 O 0 1 N N N -30.201 -21.601 -31.075 -4.972 -6.624 -0.962 O19 5F9 1 5F9 P18 P1 P 0 1 N N N -28.759 -21.132 -31.147 -6.026 -5.712 -1.767 P18 5F9 2 5F9 O20 O2 O 0 1 N N N -27.750 -22.249 -30.928 -5.258 -4.462 -2.430 O20 5F9 3 5F9 O21 O3 O 0 1 N N N -28.533 -20.205 -32.333 -6.666 -6.518 -2.830 O21 5F9 4 5F9 O17 O4 O 0 1 N N N -28.477 -20.172 -29.863 -7.153 -5.172 -0.751 O17 5F9 5 5F9 C14 C1 C 0 1 N N S -28.691 -20.588 -28.506 -8.290 -4.419 -1.179 C14 5F9 6 5F9 C15 C2 C 0 1 N N R -27.672 -19.955 -27.577 -9.598 -5.090 -0.693 C15 5F9 7 5F9 O16 O5 O 0 1 N N N -26.380 -19.825 -28.171 -9.379 -6.467 -0.379 O16 5F9 8 5F9 C11 C3 C 0 1 N N R -28.277 -18.586 -27.317 -9.925 -4.276 0.585 C11 5F9 9 5F9 N10 N1 N 0 1 Y N N -27.813 -18.036 -26.024 -11.359 -4.333 0.880 N10 5F9 10 5F9 C9 C4 C 0 1 Y N N -28.187 -18.492 -24.819 -12.296 -3.417 0.503 C9 5F9 11 5F9 N8 N2 N 0 1 Y N N -27.576 -17.767 -23.871 -13.470 -3.780 0.934 N8 5F9 12 5F9 C7 C5 C 0 1 Y N N -26.815 -16.855 -24.483 -13.360 -4.948 1.611 C7 5F9 13 5F9 C80 C6 C 0 1 Y N N -25.981 -15.877 -24.009 -14.264 -5.791 2.280 C135 5F9 14 5F9 N81 N3 N 0 1 N N N -25.835 -15.708 -22.678 -15.611 -5.480 2.339 N136 5F9 15 5F9 N82 N4 N 0 1 Y N N -25.329 -15.094 -24.884 -13.795 -6.894 2.854 N134 5F9 16 5F9 C83 C7 C 0 1 Y N N -25.477 -15.265 -26.204 -12.511 -7.199 2.802 C133 5F9 17 5F9 N84 N5 N 0 1 Y N N -26.282 -16.219 -26.687 -11.629 -6.440 2.188 N132 5F9 18 5F9 C6 C8 C 0 1 Y N N -26.965 -17.023 -25.844 -12.005 -5.319 1.580 C6 5F9 19 5F9 O12 O6 O 0 1 N N N -29.684 -18.834 -27.270 -9.530 -2.932 0.238 O12 5F9 20 5F9 C13 C9 C 0 1 N N R -30.012 -19.991 -28.047 -8.304 -3.033 -0.506 C13 5F9 21 5F9 C22 C10 C 0 1 N N N -30.804 -20.976 -27.199 -8.250 -1.937 -1.571 C22 5F9 22 5F9 O23 O7 O 0 1 N N N -29.881 -21.583 -26.304 -8.145 -0.661 -0.937 O23 5F9 23 5F9 P26 P2 P 0 1 N N N -30.163 -22.992 -25.612 -8.065 0.723 -1.757 P26 5F9 24 5F9 O28 O8 O 0 1 N N N -30.461 -24.028 -26.667 -6.945 0.660 -2.722 O28 5F9 25 5F9 O29 O9 O 0 1 N N N -29.039 -23.189 -24.629 -9.446 0.956 -2.552 O29 5F9 26 5F9 O27 O10 O 0 1 N N N -31.559 -22.585 -24.901 -7.824 1.941 -0.732 O27 5F9 27 5F9 P32 P3 P 0 1 N N N -32.306 -23.322 -23.683 -7.360 3.473 -0.906 P32 5F9 28 5F9 O34 O11 O 0 1 N N N -33.724 -22.821 -23.765 -6.287 3.552 -1.922 O34 5F9 29 5F9 O35 O12 O 0 1 N N N -32.051 -24.797 -23.742 -8.615 4.363 -1.380 O35 5F9 30 5F9 O33 O13 O 0 1 N N N -31.538 -22.761 -22.376 -6.809 4.029 0.501 O33 5F9 31 5F9 C36 C11 C 0 1 N N N -31.769 -21.476 -21.762 -6.227 5.325 0.651 C36 5F9 32 5F9 C37 C12 C 0 1 N N N -30.529 -21.044 -20.961 -5.812 5.533 2.109 C37 5F9 33 5F9 C38 C13 C 0 1 N N N -30.448 -21.849 -19.671 -7.043 5.420 3.010 C38 5F9 34 5F9 C39 C14 C 0 1 N N N -30.528 -19.560 -20.637 -4.790 4.465 2.505 C39 5F9 35 5F9 C40 C15 C 0 1 N N S -29.360 -21.339 -21.882 -5.188 6.920 2.269 C40 5F9 36 5F9 O41 O14 O 0 1 N N N -29.221 -22.757 -21.971 -6.179 7.920 2.020 O41 5F9 37 5F9 C42 C16 C 0 1 N N N -28.077 -20.688 -21.450 -4.056 7.079 1.286 C42 5F9 38 5F9 O44 O15 O 0 1 N N N -27.637 -19.810 -22.154 -4.190 7.797 0.318 O44 5F9 39 5F9 N43 N6 N 0 1 N N N -27.443 -21.069 -20.346 -2.895 6.424 1.484 N43 5F9 40 5F9 C45 C17 C 0 1 N N N -26.183 -20.434 -19.959 -1.759 6.660 0.590 C45 5F9 41 5F9 C46 C18 C 0 1 N N N -26.131 -18.898 -19.979 -0.575 5.798 1.031 C46 5F9 42 5F9 C47 C19 C 0 1 N N N -24.817 -18.365 -19.447 0.594 6.041 0.111 C47 5F9 43 5F9 O49 O16 O 0 1 N N N -23.787 -19.032 -19.473 0.489 6.826 -0.807 O49 5F9 44 5F9 N48 N7 N 0 1 N N N -24.858 -17.127 -18.958 1.755 5.385 0.309 N48 5F9 45 5F9 C50 C20 C 0 1 N N N -23.665 -16.517 -18.415 2.891 5.622 -0.586 C50 5F9 46 5F9 C51 C21 C 0 1 N N N -23.085 -15.463 -19.338 4.075 4.760 -0.144 C51 5F9 47 5F9 S52 S1 S 0 1 N N N -22.010 -14.464 -18.362 5.479 5.052 -1.249 S52 5F9 48 5F9 C53 C22 C 0 1 N N N -22.861 -13.400 -17.350 6.631 3.996 -0.551 C53 5F9 49 5F9 O54 O17 O 0 1 N N N -24.043 -13.151 -17.548 6.337 3.335 0.424 O54 5F9 50 5F9 C55 C23 C 0 1 N N N -22.175 -12.715 -16.177 8.011 3.887 -1.146 C55 5F9 51 5F9 C56 C24 C 0 1 N N N -21.047 -11.797 -16.638 8.837 2.883 -0.339 C56 5F9 52 5F9 C57 C25 C 0 1 N N N -21.197 -10.340 -16.210 10.238 2.772 -0.944 C57 5F9 53 5F9 C58 C26 C 0 1 N N N -21.512 -10.236 -14.719 11.064 1.768 -0.137 C58 5F9 54 5F9 C59 C27 C 0 1 N N N -20.496 -9.351 -13.996 12.465 1.658 -0.742 C59 5F9 55 5F9 C60 C28 C 0 1 N N N -20.540 -7.926 -14.543 13.291 0.654 0.065 C60 5F9 56 5F9 C61 C29 C 0 1 N N N -19.393 -7.083 -13.985 14.692 0.543 -0.539 C61 5F9 57 5F9 C62 C30 C 0 1 N N N -19.831 -6.109 -12.887 15.518 -0.461 0.267 C62 5F9 58 5F9 C63 C31 C 0 1 N N N -20.844 -5.085 -13.401 16.919 -0.572 -0.337 C63 5F9 59 5F9 C64 C32 C 0 1 N N N -22.250 -5.399 -12.895 17.745 -1.576 0.470 C64 5F9 60 5F9 C65 C33 C 0 1 N N N -22.870 -4.234 -12.127 19.146 -1.686 -0.135 C65 5F9 61 5F9 C66 C34 C 0 1 N N N -24.350 -4.475 -11.849 19.972 -2.690 0.672 C66 5F9 62 5F9 C67 C35 C 0 1 N N N -24.741 -3.825 -10.525 21.373 -2.801 0.067 C67 5F9 63 5F9 C68 C36 C 0 1 N N N -24.776 -2.306 -10.636 22.199 -3.805 0.874 C68 5F9 64 5F9 C69 C37 C 0 1 N N N -24.801 -1.620 -9.275 23.600 -3.915 0.270 C69 5F9 65 5F9 C70 C38 C 0 1 N N N -25.930 -2.128 -8.387 24.426 -4.919 1.077 C70 5F9 66 5F9 C71 C39 C 0 1 N N N -26.514 -0.998 -7.543 25.827 -5.030 0.472 C71 5F9 67 5F9 C72 C40 C 0 1 N N N -27.106 0.094 -8.426 26.653 -6.034 1.279 C72 5F9 68 5F9 C73 C41 C 0 1 N N N -27.474 1.327 -7.630 28.054 -6.144 0.674 C73 5F9 69 5F9 H1 H1 H 0 1 N N N -30.694 -21.222 -31.793 -4.263 -6.984 -1.513 H1 5F9 70 5F9 H2 H2 H 0 1 N N N -27.081 -22.209 -31.602 -4.815 -3.888 -1.790 H2 5F9 71 5F9 H3 H3 H 0 1 N N N -28.695 -21.683 -28.401 -8.292 -4.316 -2.264 H3 5F9 72 5F9 H4 H4 H 0 1 N N N -27.620 -20.524 -26.637 -10.389 -4.983 -1.435 H4 5F9 73 5F9 H5 H5 H 0 1 N N N -25.784 -19.425 -27.549 -10.169 -6.930 -0.070 H5 5F9 74 5F9 H6 H6 H 0 1 N N N -28.021 -17.902 -28.139 -9.343 -4.641 1.432 H6 5F9 75 5F9 H7 H7 H 0 1 N N N -28.869 -19.310 -24.641 -12.095 -2.523 -0.068 H7 5F9 76 5F9 H8 H8 H 0 1 N N N -25.203 -14.953 -22.505 -15.941 -4.673 1.916 H8 5F9 77 5F9 H9 H9 H 0 1 N N N -26.723 -15.499 -22.269 -16.225 -6.071 2.803 H9 5F9 78 5F9 H10 H10 H 0 1 N N N -24.940 -14.625 -26.888 -12.172 -8.105 3.282 H10 5F9 79 5F9 H11 H11 H 0 1 N N N -30.608 -19.708 -28.927 -7.452 -2.940 0.168 H11 5F9 80 5F9 H12 H12 H 0 1 N N N -31.586 -20.447 -26.635 -7.383 -2.096 -2.213 H12 5F9 81 5F9 H13 H13 H 0 1 N N N -31.268 -21.740 -27.840 -9.158 -1.970 -2.173 H13 5F9 82 5F9 H14 H14 H 0 1 N N N -28.608 -24.018 -24.802 -10.225 1.007 -1.981 H14 5F9 83 5F9 H15 H15 H 0 1 N N N -32.877 -25.258 -23.830 -9.358 4.358 -0.761 H15 5F9 84 5F9 H16 H16 H 0 1 N N N -31.975 -20.731 -22.544 -5.349 5.406 0.009 H16 5F9 85 5F9 H17 H17 H 0 1 N N N -32.633 -21.546 -21.085 -6.955 6.086 0.368 H17 5F9 86 5F9 H18 H18 H 0 1 N N N -31.311 -21.607 -19.033 -7.434 4.403 2.966 H18 5F9 87 5F9 H19 H19 H 0 1 N N N -30.457 -22.923 -19.908 -6.765 5.657 4.037 H19 5F9 88 5F9 H20 H20 H 0 1 N N N -29.518 -21.598 -19.140 -7.807 6.119 2.670 H20 5F9 89 5F9 H21 H21 H 0 1 N N N -31.371 -19.329 -19.969 -3.971 4.462 1.786 H21 5F9 90 5F9 H22 H22 H 0 1 N N N -29.583 -19.294 -20.140 -4.400 4.686 3.499 H22 5F9 91 5F9 H23 H23 H 0 1 N N N -30.629 -18.982 -21.567 -5.271 3.487 2.513 H23 5F9 92 5F9 H24 H24 H 0 1 N N N -29.615 -20.947 -22.878 -4.806 7.032 3.284 H24 5F9 93 5F9 H25 H25 H 0 1 N N N -30.046 -23.140 -22.246 -6.563 7.880 1.134 H25 5F9 94 5F9 H26 H26 H 0 1 N N N -27.830 -21.794 -19.776 -2.812 5.795 2.219 H26 5F9 95 5F9 H27 H27 H 0 1 N N N -25.951 -20.759 -18.934 -2.039 6.398 -0.430 H27 5F9 96 5F9 H28 H28 H 0 1 N N N -25.405 -20.800 -20.645 -1.478 7.712 0.630 H28 5F9 97 5F9 H29 H29 H 0 1 N N N -26.260 -18.552 -21.015 -0.295 6.060 2.051 H29 5F9 98 5F9 H30 H30 H 0 1 N N N -26.950 -18.507 -19.357 -0.856 4.746 0.991 H30 5F9 99 5F9 H31 H31 H 0 1 N N N -25.718 -16.617 -18.966 1.838 4.757 1.043 H31 5F9 100 5F9 H32 H32 H 0 1 N N N -22.910 -17.300 -18.254 2.611 5.359 -1.606 H32 5F9 101 5F9 H33 H33 H 0 1 N N N -23.915 -16.046 -17.453 3.172 6.674 -0.545 H33 5F9 102 5F9 H34 H34 H 0 1 N N N -22.521 -15.942 -20.152 4.355 5.022 0.876 H34 5F9 103 5F9 H35 H35 H 0 1 N N N -23.891 -14.847 -19.763 3.794 3.707 -0.184 H35 5F9 104 5F9 H36 H36 H 0 1 N N N -22.919 -12.118 -15.629 7.936 3.548 -2.180 H36 5F9 105 5F9 H37 H37 H 0 1 N N N -21.758 -13.484 -15.510 8.497 4.862 -1.119 H37 5F9 106 5F9 H38 H38 H 0 1 N N N -21.006 -11.829 -17.737 8.913 3.222 0.694 H38 5F9 107 5F9 H39 H39 H 0 1 N N N -20.102 -12.180 -16.225 8.351 1.907 -0.367 H39 5F9 108 5F9 H40 H40 H 0 1 N N N -20.258 -9.806 -16.417 10.162 2.433 -1.977 H40 5F9 109 5F9 H41 H41 H 0 1 N N N -22.015 -9.879 -16.783 10.724 3.748 -0.917 H41 5F9 110 5F9 H42 H42 H 0 1 N N N -22.516 -9.804 -14.594 11.140 2.107 0.896 H42 5F9 111 5F9 H43 H43 H 0 1 N N N -21.489 -11.243 -14.277 10.578 0.793 -0.165 H43 5F9 112 5F9 H44 H44 H 0 1 N N N -20.732 -9.333 -12.922 12.389 1.319 -1.775 H44 5F9 113 5F9 H45 H45 H 0 1 N N N -19.487 -9.764 -14.143 12.951 2.633 -0.714 H45 5F9 114 5F9 H46 H46 H 0 1 N N N -20.460 -7.960 -15.640 13.367 0.993 1.098 H46 5F9 115 5F9 H47 H47 H 0 1 N N N -21.497 -7.462 -14.260 12.805 -0.322 0.038 H47 5F9 116 5F9 H48 H48 H 0 1 N N N -18.634 -7.760 -13.567 14.616 0.204 -1.573 H48 5F9 117 5F9 H49 H49 H 0 1 N N N -18.953 -6.503 -14.810 15.178 1.518 -0.512 H49 5F9 118 5F9 H50 H50 H 0 1 N N N -20.289 -6.681 -12.067 15.594 -0.122 1.301 H50 5F9 119 5F9 H51 H51 H 0 1 N N N -18.945 -5.575 -12.512 15.032 -1.436 0.240 H51 5F9 120 5F9 H52 H52 H 0 1 N N N -20.846 -5.103 -14.501 16.843 -0.911 -1.370 H52 5F9 121 5F9 H53 H53 H 0 1 N N N -20.552 -4.084 -13.051 17.405 0.404 -0.310 H53 5F9 122 5F9 H54 H54 H 0 1 N N N -22.891 -5.633 -13.758 17.821 -1.236 1.503 H54 5F9 123 5F9 H55 H55 H 0 1 N N N -22.198 -6.273 -12.229 17.259 -2.551 0.442 H55 5F9 124 5F9 H56 H56 H 0 1 N N N -22.341 -4.114 -11.170 19.070 -2.025 -1.168 H56 5F9 125 5F9 H57 H57 H 0 1 N N N -22.763 -3.315 -12.723 19.632 -0.711 -0.107 H57 5F9 126 5F9 H58 H58 H 0 1 N N N -24.950 -4.038 -12.661 20.048 -2.351 1.705 H58 5F9 127 5F9 H59 H59 H 0 1 N N N -24.540 -5.557 -11.794 19.486 -3.665 0.644 H59 5F9 128 5F9 H60 H60 H 0 1 N N N -25.738 -4.185 -10.231 21.297 -3.140 -0.966 H60 5F9 129 5F9 H61 H61 H 0 1 N N N -24.007 -4.110 -9.757 21.859 -1.825 0.095 H61 5F9 130 5F9 H62 H62 H 0 1 N N N -23.882 -1.972 -11.183 22.275 -3.466 1.907 H62 5F9 131 5F9 H63 H63 H 0 1 N N N -25.678 -2.014 -11.194 21.713 -4.780 0.847 H63 5F9 132 5F9 H64 H64 H 0 1 N N N -23.843 -1.806 -8.768 23.524 -4.254 -0.763 H64 5F9 133 5F9 H65 H65 H 0 1 N N N -24.931 -0.538 -9.427 24.086 -2.940 0.297 H65 5F9 134 5F9 H66 H66 H 0 1 N N N -26.724 -2.551 -9.021 24.501 -4.580 2.110 H66 5F9 135 5F9 H67 H67 H 0 1 N N N -25.538 -2.910 -7.720 23.940 -5.895 1.049 H67 5F9 136 5F9 H68 H68 H 0 1 N N N -25.717 -0.565 -6.921 25.751 -5.369 -0.561 H68 5F9 137 5F9 H69 H69 H 0 1 N N N -27.305 -1.405 -6.895 26.312 -4.054 0.499 H69 5F9 138 5F9 H70 H70 H 0 1 N N N -28.011 -0.296 -8.915 26.729 -5.695 2.312 H70 5F9 139 5F9 H71 H71 H 0 1 N N N -26.366 0.372 -9.191 26.167 -7.009 1.251 H71 5F9 140 5F9 H72 H72 H 0 1 N N N -27.896 2.087 -8.304 28.642 -6.860 1.249 H72 5F9 141 5F9 H73 H73 H 0 1 N N N -28.219 1.061 -6.866 27.978 -6.484 -0.359 H73 5F9 142 5F9 H74 H74 H 0 1 N N N -26.575 1.730 -7.141 28.539 -5.169 0.702 H74 5F9 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 5F9 O21 P18 DOUB N N 1 5F9 P18 O19 SING N N 2 5F9 P18 O20 SING N N 3 5F9 P18 O17 SING N N 4 5F9 O17 C14 SING N N 5 5F9 C14 C13 SING N N 6 5F9 C14 C15 SING N N 7 5F9 O16 C15 SING N N 8 5F9 C13 O12 SING N N 9 5F9 C13 C22 SING N N 10 5F9 C15 C11 SING N N 11 5F9 C11 O12 SING N N 12 5F9 C11 N10 SING N N 13 5F9 C22 O23 SING N N 14 5F9 N84 C83 DOUB Y N 15 5F9 N84 C6 SING Y N 16 5F9 O28 P26 DOUB N N 17 5F9 O23 P26 SING N N 18 5F9 C83 N82 SING Y N 19 5F9 N10 C6 SING Y N 20 5F9 N10 C9 SING Y N 21 5F9 C6 C7 DOUB Y N 22 5F9 P26 O27 SING N N 23 5F9 P26 O29 SING N N 24 5F9 O27 P32 SING N N 25 5F9 N82 C80 DOUB Y N 26 5F9 C9 N8 DOUB Y N 27 5F9 C7 C80 SING Y N 28 5F9 C7 N8 SING Y N 29 5F9 C80 N81 SING N N 30 5F9 O34 P32 DOUB N N 31 5F9 O35 P32 SING N N 32 5F9 P32 O33 SING N N 33 5F9 O33 C36 SING N N 34 5F9 O44 C42 DOUB N N 35 5F9 O41 C40 SING N N 36 5F9 C40 C42 SING N N 37 5F9 C40 C37 SING N N 38 5F9 C36 C37 SING N N 39 5F9 C42 N43 SING N N 40 5F9 C37 C39 SING N N 41 5F9 C37 C38 SING N N 42 5F9 N43 C45 SING N N 43 5F9 C46 C45 SING N N 44 5F9 C46 C47 SING N N 45 5F9 O49 C47 DOUB N N 46 5F9 C47 N48 SING N N 47 5F9 C51 C50 SING N N 48 5F9 C51 S52 SING N N 49 5F9 N48 C50 SING N N 50 5F9 S52 C53 SING N N 51 5F9 O54 C53 DOUB N N 52 5F9 C53 C55 SING N N 53 5F9 C56 C57 SING N N 54 5F9 C56 C55 SING N N 55 5F9 C57 C58 SING N N 56 5F9 C58 C59 SING N N 57 5F9 C60 C59 SING N N 58 5F9 C60 C61 SING N N 59 5F9 C61 C62 SING N N 60 5F9 C63 C64 SING N N 61 5F9 C63 C62 SING N N 62 5F9 C64 C65 SING N N 63 5F9 C65 C66 SING N N 64 5F9 C66 C67 SING N N 65 5F9 C68 C67 SING N N 66 5F9 C68 C69 SING N N 67 5F9 C69 C70 SING N N 68 5F9 C72 C73 SING N N 69 5F9 C72 C71 SING N N 70 5F9 C70 C71 SING N N 71 5F9 O19 H1 SING N N 72 5F9 O20 H2 SING N N 73 5F9 C14 H3 SING N N 74 5F9 C15 H4 SING N N 75 5F9 O16 H5 SING N N 76 5F9 C11 H6 SING N N 77 5F9 C9 H7 SING N N 78 5F9 N81 H8 SING N N 79 5F9 N81 H9 SING N N 80 5F9 C83 H10 SING N N 81 5F9 C13 H11 SING N N 82 5F9 C22 H12 SING N N 83 5F9 C22 H13 SING N N 84 5F9 O29 H14 SING N N 85 5F9 O35 H15 SING N N 86 5F9 C36 H16 SING N N 87 5F9 C36 H17 SING N N 88 5F9 C38 H18 SING N N 89 5F9 C38 H19 SING N N 90 5F9 C38 H20 SING N N 91 5F9 C39 H21 SING N N 92 5F9 C39 H22 SING N N 93 5F9 C39 H23 SING N N 94 5F9 C40 H24 SING N N 95 5F9 O41 H25 SING N N 96 5F9 N43 H26 SING N N 97 5F9 C45 H27 SING N N 98 5F9 C45 H28 SING N N 99 5F9 C46 H29 SING N N 100 5F9 C46 H30 SING N N 101 5F9 N48 H31 SING N N 102 5F9 C50 H32 SING N N 103 5F9 C50 H33 SING N N 104 5F9 C51 H34 SING N N 105 5F9 C51 H35 SING N N 106 5F9 C55 H36 SING N N 107 5F9 C55 H37 SING N N 108 5F9 C56 H38 SING N N 109 5F9 C56 H39 SING N N 110 5F9 C57 H40 SING N N 111 5F9 C57 H41 SING N N 112 5F9 C58 H42 SING N N 113 5F9 C58 H43 SING N N 114 5F9 C59 H44 SING N N 115 5F9 C59 H45 SING N N 116 5F9 C60 H46 SING N N 117 5F9 C60 H47 SING N N 118 5F9 C61 H48 SING N N 119 5F9 C61 H49 SING N N 120 5F9 C62 H50 SING N N 121 5F9 C62 H51 SING N N 122 5F9 C63 H52 SING N N 123 5F9 C63 H53 SING N N 124 5F9 C64 H54 SING N N 125 5F9 C64 H55 SING N N 126 5F9 C65 H56 SING N N 127 5F9 C65 H57 SING N N 128 5F9 C66 H58 SING N N 129 5F9 C66 H59 SING N N 130 5F9 C67 H60 SING N N 131 5F9 C67 H61 SING N N 132 5F9 C68 H62 SING N N 133 5F9 C68 H63 SING N N 134 5F9 C69 H64 SING N N 135 5F9 C69 H65 SING N N 136 5F9 C70 H66 SING N N 137 5F9 C70 H67 SING N N 138 5F9 C71 H68 SING N N 139 5F9 C71 H69 SING N N 140 5F9 C72 H70 SING N N 141 5F9 C72 H71 SING N N 142 5F9 C73 H72 SING N N 143 5F9 C73 H73 SING N N 144 5F9 C73 H74 SING N N 145 # 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 5F9 SMILES ACDLabs 12.01 "OP(O)(OC1C(OC(C1O)n2c3c(nc2)c(N)ncn3)COP(OP(OCC(C)(C)C(C(NCCC(NCCSC(CCCCCCCCCCCCCCCCCCC)=O)=O)=O)O)(=O)O)(O)=O)=O" 5F9 InChI InChI 1.03 ;InChI=1S/C41H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h28-30,34-36,40,51-52H,4-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/t30-,34-,35-,36-,40-/m1/s1 ; 5F9 InChIKey InChI 1.03 JYLSVNBJLYCSSW-DLATUHJOSA-N 5F9 SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23" 5F9 SMILES CACTVS 3.385 "CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23" 5F9 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O" 5F9 SMILES "OpenEye OEToolkits" 1.9.2 "CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)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 5F9 "SYSTEMATIC NAME" ACDLabs 12.01 ;S-{(3R,5S,9S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} icosanethioate (non-preferred name) ; 5F9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "S-[2-[3-[[(2S)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] icosanethioate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5F9 "Create component" 2015-09-18 EBI 5F9 "Initial release" 2016-01-20 RCSB #