data_MRS # _chem_comp.id MRS _chem_comp.name "(S)-2-METHYLMYRISTOYL-COENZYME A" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAC _chem_comp.formula "C36 H64 N7 O17 P3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "[5-(6-AMINOPURIN-9-YL)-2-[[[[3-[2-(2-(S)-2-METHYLTETRADECANOYL)-SULFANYLETHYLCARBAMOYL ETHYLCARBAMOYL]-3-HYDROXY-2,2-DIMETHYL-PROPOXY]-HYDROXY-PHOSPHORYL]OXY-HYDROXY-PHOSPHORYL]OXYMETHYL]-4-HYDROXY-OXOLAN-3-YL]OXYPHOSPHONIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-03-22 _chem_comp.pdbx_modified_date 2021-03-13 _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 991.916 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MRS _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 ? _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 MRS O7A AO7 O 0 1 N N N 21.924 -28.328 10.578 -8.193 -2.651 -3.924 O7A MRS 1 MRS P3B AP3* P 0 1 N N N 22.743 -27.413 11.460 -9.329 -3.722 -3.533 P3B MRS 2 MRS O8A AO8 O 0 1 N N N 23.918 -28.078 12.158 -10.636 -3.269 -4.059 O8A MRS 3 MRS O9A AO9 O 0 1 N N N 21.871 -26.523 12.332 -8.961 -5.153 -4.173 O9A MRS 4 MRS O3B AO3* O 0 1 N N N 23.403 -26.362 10.431 -9.412 -3.856 -1.931 O3B MRS 5 MRS C3B AC3* C 0 1 N N S 23.941 -26.783 9.178 -9.855 -2.592 -1.433 C3B MRS 6 MRS C2B AC2* C 0 1 N N R 23.162 -26.180 8.020 -11.171 -2.756 -0.628 C2B MRS 7 MRS O2B AO2* O 0 1 N N N 21.775 -26.017 8.319 -11.830 -3.977 -0.973 O2B MRS 8 MRS C1B AC1* C 0 1 N N R 23.851 -24.847 7.856 -10.654 -2.800 0.833 C1B MRS 9 MRS N9A AN9 N 0 1 Y N N 23.768 -24.247 6.508 -11.702 -2.382 1.767 N9A MRS 10 MRS C4A AC4 C 0 1 Y N N 23.070 -23.148 6.219 -12.634 -3.196 2.360 C4A MRS 11 MRS N3A AN3 N 0 1 Y N N 22.262 -22.349 6.966 -12.897 -4.498 2.330 N3A MRS 12 MRS C2A AC2 C 0 1 Y N N 21.650 -21.277 6.435 -13.887 -4.999 3.038 C2A MRS 13 MRS N1A AN1 N 0 1 Y N N 21.790 -20.937 5.144 -14.656 -4.252 3.808 N1A MRS 14 MRS C6A AC6 C 0 1 Y N N 22.575 -21.668 4.316 -14.465 -2.941 3.907 C6A MRS 15 MRS N6A AN6 N 0 1 N N N 22.706 -21.303 3.015 -15.277 -2.166 4.717 N6A MRS 16 MRS C5A AC5 C 0 1 Y N N 23.270 -22.860 4.881 -13.420 -2.359 3.169 C5A MRS 17 MRS N7A AN7 N 0 1 Y N N 24.112 -23.799 4.389 -12.943 -1.100 3.024 N7A MRS 18 MRS C8A AC8 C 0 1 Y N N 24.417 -24.641 5.406 -11.934 -1.111 2.202 C8A MRS 19 MRS O4B AO4* O 0 1 N N N 25.227 -25.068 8.208 -9.565 -1.853 0.833 O4B MRS 20 MRS C4B AC4* C 0 1 N N R 25.350 -26.220 9.049 -8.855 -2.029 -0.405 C4B MRS 21 MRS C5B AC5* C 0 1 N N N 26.324 -27.222 8.422 -8.314 -0.682 -0.889 C5B MRS 22 MRS O5B AO5* O 0 1 N N N 26.391 -28.423 9.198 -7.308 -0.220 0.015 O5B MRS 23 MRS P1A AP1 P 0 1 N N R 27.672 -29.414 9.120 -6.785 1.193 -0.553 P1A MRS 24 MRS O1A AO1 O 0 1 N N N 27.609 -30.343 10.310 -6.336 1.026 -1.953 O1A MRS 25 MRS O2A AO2 O 0 1 N N N 27.753 -29.973 7.714 -7.982 2.269 -0.498 O2A MRS 26 MRS O3A AO3 O 0 1 N N N 28.960 -28.428 9.312 -5.555 1.711 0.347 O3A MRS 27 MRS P2A AP2 P 0 1 N N S 30.111 -28.485 10.460 -4.834 2.886 -0.483 P2A MRS 28 MRS O4A AO4 O 0 1 N N N 30.897 -27.206 10.325 -4.783 2.518 -1.916 O4A MRS 29 MRS O5A AO5 O 0 1 N N N 29.579 -28.898 11.818 -5.664 4.254 -0.310 O5A MRS 30 MRS O6A AO6 O 0 1 N N N 31.078 -29.696 9.990 -3.336 3.094 0.071 O6A MRS 31 MRS CCP PC12 C 0 1 N N N 32.005 -29.534 8.913 -2.712 4.060 -0.777 CCP MRS 32 MRS CBP PC11 C 0 1 N N N 32.209 -30.866 8.164 -1.278 4.304 -0.302 CBP MRS 33 MRS CDP PC13 C 0 1 N N N 32.988 -30.496 6.902 -1.299 4.825 1.136 CDP MRS 34 MRS CEP PC14 C 0 1 N N N 33.043 -31.815 9.032 -0.492 2.993 -0.358 CEP MRS 35 MRS CAP PC10 C 0 1 N N R 30.852 -31.493 7.796 -0.610 5.338 -1.210 CAP MRS 36 MRS OAP PO10 O 0 1 N N N 30.117 -30.577 6.965 -1.418 6.516 -1.267 OAP MRS 37 MRS C9P PC9 C 0 1 N N N 30.974 -32.848 7.119 0.749 5.687 -0.659 C9P MRS 38 MRS O9P PO9 O 0 1 N N N 31.244 -33.827 7.798 0.927 6.758 -0.117 O9P MRS 39 MRS N8P PN8 N 0 1 N N N 30.766 -32.887 5.784 1.766 4.810 -0.768 N8P MRS 40 MRS C7P PC7 C 0 1 N N N 30.801 -33.998 4.828 3.075 5.132 -0.195 C7P MRS 41 MRS C6P PC6 C 0 1 N N N 32.232 -34.548 4.740 4.044 3.976 -0.456 C6P MRS 42 MRS C5P PC5 C 0 1 N N N 33.240 -33.479 4.383 5.391 4.307 0.133 C5P MRS 43 MRS O5P PO5 O 0 1 N N N 32.973 -32.675 3.516 5.560 5.363 0.706 O5P MRS 44 MRS N4P PN4 N 0 1 N N N 34.405 -33.470 5.045 6.408 3.430 0.024 N4P MRS 45 MRS C3P PC3 C 0 1 N N N 35.514 -32.540 4.875 7.718 3.751 0.597 C3P MRS 46 MRS C2P PC2 C 0 1 N N N 36.508 -33.208 3.916 8.686 2.596 0.336 C2P MRS 47 MRS S1P PS1 S 0 1 N N N 37.341 -31.947 3.020 10.304 2.994 1.044 S1P MRS 48 MRS C1 C1 C 0 1 N N N 38.980 -31.830 3.420 11.169 1.578 0.622 C1 MRS 49 MRS O1 O1 O 0 1 N N N 39.647 -32.828 3.640 10.616 0.689 0.009 O1 MRS 50 MRS C2 C2 C 0 1 N N S 39.698 -30.507 3.518 12.618 1.436 1.011 C2 MRS 51 MRS C13 C13 C 0 1 N N N 41.168 -30.840 3.751 12.746 1.507 2.534 C13 MRS 52 MRS C3 C3 C 0 1 N N N 39.527 -29.641 2.274 13.149 0.089 0.517 C3 MRS 53 MRS C4 C4 C 0 1 N N N 39.535 -28.171 2.650 14.650 -0.003 0.802 C4 MRS 54 MRS C5 C5 C 0 1 N N N 40.906 -27.538 2.462 15.181 -1.350 0.308 C5 MRS 55 MRS C6 C6 C 0 1 N N N 40.944 -26.127 3.046 16.681 -1.442 0.592 C6 MRS 56 MRS C7 C7 C 0 1 N N N 41.507 -25.137 2.026 17.213 -2.789 0.098 C7 MRS 57 MRS C8 C8 C 0 1 N N N 40.787 -23.789 2.068 18.713 -2.881 0.383 C8 MRS 58 MRS C9 C9 C 0 1 N N N 40.028 -23.524 0.763 19.244 -4.228 -0.111 C9 MRS 59 MRS C10 C10 C 0 1 N N N 40.949 -23.048 -0.369 20.745 -4.320 0.173 C10 MRS 60 MRS C11 C11 C 0 1 N N N 40.200 -22.157 -1.361 21.276 -5.667 -0.321 C11 MRS 61 MRS C12 C12 C 0 1 N N N 41.160 -21.566 -2.397 22.777 -5.759 -0.036 C12 MRS 62 MRS C14 C14 C 0 1 N N N 41.460 -20.088 -2.127 23.308 -7.106 -0.530 C14 MRS 63 MRS C15 C15 C 0 1 N N N 42.119 -19.388 -3.304 24.808 -7.198 -0.245 C15 MRS 64 MRS HO7 HO7 H 0 1 N N N 21.752 -27.898 9.748 -7.359 -2.984 -3.564 HO7 MRS 65 MRS HO9 HO9 H 0 1 N N N 21.689 -26.964 13.153 -8.921 -5.029 -5.131 HO9 MRS 66 MRS "H3'" H3* H 0 1 N N N 23.904 -27.882 9.145 -9.995 -1.888 -2.253 "H3'" MRS 67 MRS "H2'" H2* H 0 1 N N N 23.164 -26.809 7.117 -11.832 -1.903 -0.781 "H2'" MRS 68 MRS H3 H3 H 0 1 N N N 21.656 -25.981 9.261 -12.585 -4.065 -0.376 H3 MRS 69 MRS "H1'" H1* H 0 1 N N N 23.338 -24.119 8.501 -10.295 -3.799 1.083 "H1'" MRS 70 MRS H4 H4 H 0 1 N N N 21.023 -20.667 7.069 -14.077 -6.061 2.987 H4 MRS 71 MRS HN61 1HN6 H 0 0 N N N 23.258 -21.772 2.325 -15.128 -1.209 4.780 HN61 MRS 72 MRS HN62 2HN6 H 0 0 N N N 22.153 -20.483 2.868 -15.995 -2.579 5.221 HN62 MRS 73 MRS H8 H8 H 0 1 N N N 25.077 -25.493 5.338 -11.365 -0.241 1.907 H8 MRS 74 MRS "H4'" H4* H 0 1 N N N 25.759 -25.981 10.042 -8.033 -2.730 -0.265 "H4'" MRS 75 MRS "H5'1" 1H5* H 0 0 N N N 27.325 -26.767 8.390 -9.126 0.043 -0.930 "H5'1" MRS 76 MRS "H5'2" 2H5* H 0 0 N N N 25.979 -27.470 7.407 -7.882 -0.801 -1.883 "H5'2" MRS 77 MRS HO2 HO2 H 0 1 N N N 27.770 -29.258 7.089 -8.244 2.348 0.429 HO2 MRS 78 MRS HO5 HO5 H 0 1 N N N 30.302 -28.984 12.429 -5.673 4.458 0.635 HO5 MRS 79 MRS H201 1H20 H 0 0 N N N 32.972 -29.207 9.324 -3.272 4.994 -0.737 H201 MRS 80 MRS H202 2H20 H 0 0 N N N 31.612 -28.784 8.211 -2.697 3.688 -1.802 H202 MRS 81 MRS H181 1H18 H 0 0 N N N 33.730 -31.279 6.687 -1.859 5.760 1.176 H181 MRS 82 MRS H182 2H18 H 0 0 N N N 33.502 -29.536 7.057 -1.775 4.089 1.783 H182 MRS 83 MRS H183 3H18 H 0 0 N N N 32.293 -30.407 6.054 -0.277 5.000 1.474 H183 MRS 84 MRS H191 1H19 H 0 0 N N N 32.489 -32.053 9.952 0.486 3.135 0.102 H191 MRS 85 MRS H192 2H19 H 0 0 N N N 33.996 -31.331 9.292 -1.038 2.219 0.181 H192 MRS 86 MRS H193 3H19 H 0 0 N N N 33.243 -32.742 8.475 -0.364 2.690 -1.397 H193 MRS 87 MRS H10 H10 H 0 1 N N N 30.311 -31.676 8.736 -0.500 4.925 -2.213 H10 MRS 88 MRS H1 H1 H 0 1 N N N 29.955 -29.773 7.445 -1.490 6.849 -0.362 H1 MRS 89 MRS HN8 HN8 H 0 1 N N N 30.550 -32.000 5.376 1.631 3.965 -1.226 HN8 MRS 90 MRS H171 1H17 H 0 0 N N N 30.482 -33.641 3.837 2.974 5.285 0.879 H171 MRS 91 MRS H172 2H17 H 0 0 N N N 30.121 -34.794 5.165 3.461 6.040 -0.657 H172 MRS 92 MRS H161 1H16 H 0 0 N N N 32.252 -35.309 3.946 4.145 3.823 -1.531 H161 MRS 93 MRS H162 2H16 H 0 0 N N N 32.504 -34.971 5.718 3.659 3.067 0.006 H162 MRS 94 MRS HN4 HN4 H 0 1 N N N 34.527 -34.183 5.735 6.273 2.585 -0.434 HN4 MRS 95 MRS H11 1H1 H 0 1 N N N 35.990 -32.314 5.841 7.616 3.905 1.671 H11 MRS 96 MRS H12 2H1 H 0 1 N N N 35.156 -31.589 4.454 8.103 4.660 0.135 H12 MRS 97 MRS H21 1H2 H 0 1 N N N 35.975 -33.876 3.223 8.787 2.443 -0.738 H21 MRS 98 MRS H22 2H2 H 0 1 N N N 37.235 -33.804 4.487 8.301 1.687 0.798 H22 MRS 99 MRS H2 H2 H 0 1 N N N 39.274 -29.911 4.340 13.196 2.242 0.560 H2 MRS 100 MRS H131 1H13 H 0 0 N N N 41.246 -31.797 4.288 13.794 1.405 2.816 H131 MRS 101 MRS H132 2H13 H 0 0 N N N 41.634 -30.043 4.350 12.368 2.467 2.886 H132 MRS 102 MRS H133 3H13 H 0 0 N N N 41.684 -30.920 2.783 12.168 0.701 2.986 H133 MRS 103 MRS H31 1H3 H 0 1 N N N 38.565 -29.884 1.798 12.977 0.002 -0.556 H31 MRS 104 MRS H32 2H3 H 0 1 N N N 40.355 -29.841 1.578 12.631 -0.718 1.035 H32 MRS 105 MRS H41 1H4 H 0 1 N N N 39.267 -28.091 3.714 14.822 0.084 1.874 H41 MRS 106 MRS H42 2H4 H 0 1 N N N 38.814 -27.642 2.010 15.168 0.804 0.284 H42 MRS 107 MRS H51 1H5 H 0 1 N N N 41.119 -27.477 1.385 15.009 -1.437 -0.765 H51 MRS 108 MRS H52 2H5 H 0 1 N N N 41.658 -28.157 2.974 14.663 -2.157 0.826 H52 MRS 109 MRS H61 1H6 H 0 1 N N N 41.592 -26.128 3.935 16.854 -1.355 1.665 H61 MRS 110 MRS H62 2H6 H 0 1 N N N 39.922 -25.822 3.317 17.200 -0.635 0.074 H62 MRS 111 MRS H71 1H7 H 0 1 N N N 41.363 -25.566 1.023 17.040 -2.876 -0.974 H71 MRS 112 MRS H72 2H7 H 0 1 N N N 42.571 -24.972 2.249 16.695 -3.596 0.616 H72 MRS 113 MRS H81 1H8 H 0 1 N N N 41.538 -22.996 2.202 18.886 -2.794 1.456 H81 MRS 114 MRS H82 2H8 H 0 1 N N N 40.070 -23.794 2.902 19.231 -2.074 -0.135 H82 MRS 115 MRS H91 1H9 H 0 1 N N N 39.296 -22.726 0.957 19.072 -4.315 -1.184 H91 MRS 116 MRS H92 2H9 H 0 1 N N N 39.543 -24.459 0.447 18.726 -5.035 0.407 H92 MRS 117 MRS H101 1H10 H 0 0 N N N 41.321 -23.932 -0.908 20.917 -4.232 1.246 H101 MRS 118 MRS H102 2H10 H 0 0 N N N 41.780 -22.474 0.067 21.263 -3.513 -0.345 H102 MRS 119 MRS H111 1H11 H 0 0 N N N 39.728 -21.332 -0.807 21.104 -5.754 -1.393 H111 MRS 120 MRS H112 2H11 H 0 0 N N N 39.440 -22.759 -1.880 20.758 -6.474 0.197 H112 MRS 121 MRS H121 1H12 H 0 0 N N N 40.683 -21.641 -3.385 22.949 -5.671 1.037 H121 MRS 122 MRS H122 2H12 H 0 0 N N N 42.105 -22.128 -2.361 23.295 -4.952 -0.554 H122 MRS 123 MRS H141 1H14 H 0 0 N N N 42.162 -20.043 -1.281 23.136 -7.193 -1.603 H141 MRS 124 MRS H142 2H14 H 0 0 N N N 40.510 -19.577 -1.910 22.790 -7.913 -0.012 H142 MRS 125 MRS H151 1H15 H 0 0 N N N 41.468 -19.466 -4.188 24.981 -7.110 0.827 H151 MRS 126 MRS H152 2H15 H 0 0 N N N 43.087 -19.864 -3.518 25.187 -8.157 -0.597 H152 MRS 127 MRS H153 3H15 H 0 0 N N N 42.278 -18.328 -3.058 25.327 -6.391 -0.764 H153 MRS 128 # # 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 MRS O7A P3B SING N N 1 MRS O7A HO7 SING N N 2 MRS P3B O8A DOUB N N 3 MRS P3B O9A SING N N 4 MRS P3B O3B SING N N 5 MRS O9A HO9 SING N N 6 MRS O3B C3B SING N N 7 MRS C3B C2B SING N N 8 MRS C3B C4B SING N N 9 MRS C3B "H3'" SING N N 10 MRS C2B O2B SING N N 11 MRS C2B C1B SING N N 12 MRS C2B "H2'" SING N N 13 MRS O2B H3 SING N N 14 MRS C1B N9A SING N N 15 MRS C1B O4B SING N N 16 MRS C1B "H1'" SING N N 17 MRS N9A C4A SING Y N 18 MRS N9A C8A SING Y N 19 MRS C4A N3A SING Y N 20 MRS C4A C5A DOUB Y N 21 MRS N3A C2A DOUB Y N 22 MRS C2A N1A SING Y N 23 MRS C2A H4 SING N N 24 MRS N1A C6A DOUB Y N 25 MRS C6A N6A SING N N 26 MRS C6A C5A SING Y N 27 MRS N6A HN61 SING N N 28 MRS N6A HN62 SING N N 29 MRS C5A N7A SING Y N 30 MRS N7A C8A DOUB Y N 31 MRS C8A H8 SING N N 32 MRS O4B C4B SING N N 33 MRS C4B C5B SING N N 34 MRS C4B "H4'" SING N N 35 MRS C5B O5B SING N N 36 MRS C5B "H5'1" SING N N 37 MRS C5B "H5'2" SING N N 38 MRS O5B P1A SING N N 39 MRS P1A O1A DOUB N N 40 MRS P1A O2A SING N N 41 MRS P1A O3A SING N N 42 MRS O2A HO2 SING N N 43 MRS O3A P2A SING N N 44 MRS P2A O4A DOUB N N 45 MRS P2A O5A SING N N 46 MRS P2A O6A SING N N 47 MRS O5A HO5 SING N N 48 MRS O6A CCP SING N N 49 MRS CCP CBP SING N N 50 MRS CCP H201 SING N N 51 MRS CCP H202 SING N N 52 MRS CBP CDP SING N N 53 MRS CBP CEP SING N N 54 MRS CBP CAP SING N N 55 MRS CDP H181 SING N N 56 MRS CDP H182 SING N N 57 MRS CDP H183 SING N N 58 MRS CEP H191 SING N N 59 MRS CEP H192 SING N N 60 MRS CEP H193 SING N N 61 MRS CAP OAP SING N N 62 MRS CAP C9P SING N N 63 MRS CAP H10 SING N N 64 MRS OAP H1 SING N N 65 MRS C9P O9P DOUB N N 66 MRS C9P N8P SING N N 67 MRS N8P C7P SING N N 68 MRS N8P HN8 SING N N 69 MRS C7P C6P SING N N 70 MRS C7P H171 SING N N 71 MRS C7P H172 SING N N 72 MRS C6P C5P SING N N 73 MRS C6P H161 SING N N 74 MRS C6P H162 SING N N 75 MRS C5P O5P DOUB N N 76 MRS C5P N4P SING N N 77 MRS N4P C3P SING N N 78 MRS N4P HN4 SING N N 79 MRS C3P C2P SING N N 80 MRS C3P H11 SING N N 81 MRS C3P H12 SING N N 82 MRS C2P S1P SING N N 83 MRS C2P H21 SING N N 84 MRS C2P H22 SING N N 85 MRS S1P C1 SING N N 86 MRS C1 O1 DOUB N N 87 MRS C1 C2 SING N N 88 MRS C2 C13 SING N N 89 MRS C2 C3 SING N N 90 MRS C2 H2 SING N N 91 MRS C13 H131 SING N N 92 MRS C13 H132 SING N N 93 MRS C13 H133 SING N N 94 MRS C3 C4 SING N N 95 MRS C3 H31 SING N N 96 MRS C3 H32 SING N N 97 MRS C4 C5 SING N N 98 MRS C4 H41 SING N N 99 MRS C4 H42 SING N N 100 MRS C5 C6 SING N N 101 MRS C5 H51 SING N N 102 MRS C5 H52 SING N N 103 MRS C6 C7 SING N N 104 MRS C6 H61 SING N N 105 MRS C6 H62 SING N N 106 MRS C7 C8 SING N N 107 MRS C7 H71 SING N N 108 MRS C7 H72 SING N N 109 MRS C8 C9 SING N N 110 MRS C8 H81 SING N N 111 MRS C8 H82 SING N N 112 MRS C9 C10 SING N N 113 MRS C9 H91 SING N N 114 MRS C9 H92 SING N N 115 MRS C10 C11 SING N N 116 MRS C10 H101 SING N N 117 MRS C10 H102 SING N N 118 MRS C11 C12 SING N N 119 MRS C11 H111 SING N N 120 MRS C11 H112 SING N N 121 MRS C12 C14 SING N N 122 MRS C12 H121 SING N N 123 MRS C12 H122 SING N N 124 MRS C14 C15 SING N N 125 MRS C14 H141 SING N N 126 MRS C14 H142 SING N N 127 MRS C15 H151 SING N N 128 MRS C15 H152 SING N N 129 MRS C15 H153 SING N N 130 # # 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 MRS SMILES ACDLabs 10.04 "O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C(C)CCCCCCCCCCCC" MRS SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCCCC[C@H](C)C(=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" MRS SMILES CACTVS 3.341 "CCCCCCCCCCCC[CH](C)C(=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" MRS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O" MRS SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCC(C)C(=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" MRS InChI InChI 1.03 "InChI=1S/C36H64N7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-24(2)35(48)64-19-18-38-26(44)16-17-39-33(47)30(46)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-29(59-61(49,50)51)28(45)34(58-25)43-23-42-27-31(37)40-22-41-32(27)43/h22-25,28-30,34,45-46H,5-21H2,1-4H3,(H,38,44)(H,39,47)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t24-,25+,28+,29+,30-,34+/m0/s1" MRS InChIKey InChI 1.03 KJEFZXSIQKASDI-YFHVBOCQSA-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 MRS "SYSTEMATIC NAME" ACDLabs 10.04 "S-{(9R,13S,15R)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} (2S)-2-methyltetradecanethioate (non-preferred name)" MRS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] (2S)-2-methyltetradecanethioate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MRS "Create component" 2006-03-22 RCSB MRS "Modify descriptor" 2011-06-04 RCSB MRS "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MRS _pdbx_chem_comp_synonyms.name "[5-(6-AMINOPURIN-9-YL)-2-[[[[3-[2-(2-(S)-2-METHYLTETRADECANOYL)-SULFANYLETHYLCARBAMOYL ETHYLCARBAMOYL]-3-HYDROXY-2,2-DIMETHYL-PROPOXY]-HYDROXY-PHOSPHORYL]OXY-HYDROXY-PHOSPHORYL]OXYMETHYL]-4-HYDROXY-OXOLAN-3-YL]OXYPHOSPHONIC ACID" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##