data_0ET # _chem_comp.id 0ET _chem_comp.name "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[2-[(2R)-2-oxidanylundecyl]sulfanylethylamino]propyl]amino]butyl] hydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H58 N7 O17 P3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms undecan-2-one-CoA _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-08-08 _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 937.826 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0ET _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 4GAH _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 0ET S1 S1 S 0 1 N N N 26.850 55.784 60.106 10.957 -0.932 1.186 S1 0ET 1 0ET C2 C2 C 0 1 N N N 27.114 56.998 58.843 9.556 -1.283 0.088 C2 0ET 2 0ET C3 C3 C 0 1 N N N 28.102 58.103 59.190 8.492 -2.072 0.854 C3 0ET 3 0ET N4 N4 N 0 1 N N N 29.373 57.473 59.485 7.361 -2.355 -0.033 N4 0ET 4 0ET C5 C5 C 0 1 N N N 30.324 58.053 60.214 6.299 -3.044 0.429 C5 0ET 5 0ET O5 O5 O 0 1 N N N 30.191 59.173 60.666 6.279 -3.429 1.579 O5 0ET 6 0ET C6 C6 C 0 1 N N N 31.595 57.292 60.499 5.135 -3.335 -0.484 C6 0ET 7 0ET C7 C7 C 0 1 N N N 32.651 58.247 61.031 4.071 -4.124 0.283 C7 0ET 8 0ET N8 N8 N 0 1 N N N 33.809 57.403 61.286 2.941 -4.407 -0.604 N8 0ET 9 0ET C9 C9 C 0 1 N N N 34.103 56.852 62.384 1.878 -5.096 -0.142 C9 0ET 10 0ET O9 O9 O 0 1 N N N 33.334 57.015 63.456 1.897 -5.561 0.977 O9 0ET 11 0ET CP CP C 0 1 N N N 25.641 55.018 59.056 12.093 -0.008 0.116 CP 0ET 12 0ET C10 C10 C 0 1 N N R 35.343 56.020 62.477 0.666 -5.288 -1.018 C10 0ET 13 0ET O10 O10 O 0 1 N N N 36.286 56.445 61.493 0.980 -4.900 -2.357 O10 0ET 14 0ET C11 C11 C 0 1 N N N 35.016 54.533 62.315 -0.484 -4.426 -0.493 C11 0ET 15 0ET C12 C12 C 0 1 N N N 36.324 53.757 62.288 -1.664 -4.505 -1.463 C12 0ET 16 0ET C13 C13 C 0 1 N N N 34.291 54.256 61.008 -0.918 -4.937 0.882 C13 0ET 17 0ET C14 C14 C 0 1 N N N 34.148 54.112 63.496 -0.019 -2.973 -0.373 C14 0ET 18 0ET N1A N1A N 0 1 Y N N 38.799 53.506 54.059 -8.483 7.939 -1.100 N1A 0ET 19 0ET O1A O1A O 0 1 N N N 40.964 51.651 64.022 -7.418 -3.746 -0.030 O1A 0ET 20 0ET P1A P1A P 0 1 N N N 40.367 52.397 62.855 -6.758 -2.505 -0.816 P1A 0ET 21 0ET C1M C1M C 0 1 N N R 24.140 55.238 59.357 13.347 0.369 0.908 C1M 0ET 22 0ET O1M O1M O 0 1 N N N 23.771 56.597 59.122 12.979 1.180 2.025 O1M 0ET 23 0ET C1X C1X C 0 1 N N R 40.534 50.871 58.157 -8.476 2.943 0.323 C1X 0ET 24 0ET C2A C2A C 0 1 Y N N 39.546 52.387 54.083 -8.806 7.412 0.067 C2A 0ET 25 0ET O2A O2A O 0 1 N N N 40.812 53.805 62.551 -7.276 -2.467 -2.201 O2A 0ET 26 0ET P2A P2A P 0 1 N N N 37.914 52.974 64.224 -4.143 -3.549 -1.744 P2A 0ET 27 0ET C2M C2M C 0 1 N N N 23.726 54.827 60.771 14.305 1.148 0.005 C2M 0ET 28 0ET C2X C2X C 0 1 N N R 41.803 51.223 58.909 -9.974 2.549 0.361 C2X 0ET 29 0ET O2X O2X O 0 1 N N N 42.908 51.355 58.018 -10.724 3.470 1.155 O2X 0ET 30 0ET N3A N3A N 0 1 Y N N 39.911 51.821 55.239 -8.760 6.117 0.295 N3A 0ET 31 0ET O3A O3A O 0 1 N N N 38.764 52.334 63.013 -5.158 -2.678 -0.845 O3A 0ET 32 0ET C3M C3M C 0 1 N N N 22.524 53.875 60.771 15.610 1.417 0.758 C3M 0ET 33 0ET C3X C3X C 0 1 N N S 41.973 49.976 59.742 -9.926 1.154 1.029 C3X 0ET 34 0ET O3X O3X O 0 1 N N N 42.478 48.928 58.912 -10.210 1.258 2.426 O3X 0ET 35 0ET P3X P3X P 0 1 N N N 43.980 48.355 59.061 -11.431 0.482 3.132 P3X 0ET 36 0ET C4A C4A C 0 1 Y N N 39.539 52.380 56.422 -8.378 5.274 -0.659 C4A 0ET 37 0ET O4A O4A O 0 1 N N N 38.848 53.651 65.176 -3.905 -2.809 -3.154 O4A 0ET 38 0ET C4M C4M C 0 1 N N N 21.276 54.592 61.227 16.568 2.196 -0.145 C4M 0ET 39 0ET C4X C4X C 0 1 N N R 40.565 49.571 60.111 -8.476 0.679 0.809 C4X 0ET 40 0ET O4X O4X O 0 1 N N N 39.744 50.085 59.067 -7.806 1.695 0.044 O4X 0ET 41 0ET C5A C5A C 0 1 Y N N 38.770 53.532 56.422 -8.023 5.785 -1.919 C5A 0ET 42 0ET O5A O5A O 0 1 N N N 36.923 51.956 64.735 -4.722 -4.890 -1.982 O5A 0ET 43 0ET C5M C5M C 0 1 N N N 20.341 54.017 61.988 17.873 2.465 0.608 C5M 0ET 44 0ET C5X C5X C 0 1 N N N 40.136 50.180 61.441 -8.473 -0.641 0.035 C5X 0ET 45 0ET O5X O5X O 0 1 N N N 40.566 51.536 61.507 -7.135 -1.132 -0.064 O5X 0ET 46 0ET C6A C6A C 0 1 Y N N 38.407 54.107 55.210 -8.089 7.175 -2.114 C6A 0ET 47 0ET N6A N6A N 0 1 N N N 37.655 55.252 55.178 -7.752 7.735 -3.334 N6A 0ET 48 0ET O6A O6A O 0 1 N N N 37.071 54.097 63.446 -2.738 -3.700 -0.973 O6A 0ET 49 0ET C6M C6M C 0 1 N N N 20.433 52.591 62.461 18.831 3.244 -0.295 C6M 0ET 50 0ET N7A N7A N 0 1 Y N N 38.553 53.868 57.716 -7.678 4.729 -2.695 N7A 0ET 51 0ET O7A O7A O 0 1 N N N 44.863 49.524 58.680 -11.532 0.932 4.675 O7A 0ET 52 0ET C7M C7M C 0 1 N N N 19.019 52.018 62.526 20.136 3.513 0.458 C7M 0ET 53 0ET C8A C8A C 0 1 Y N N 39.166 52.954 58.495 -7.795 3.630 -2.008 C8A 0ET 54 0ET O8A O8A O 0 1 N N N 44.029 47.192 58.100 -12.695 0.814 2.438 O8A 0ET 55 0ET C8M C8M C 0 1 N N N 18.767 51.214 63.800 21.095 4.292 -0.445 C8M 0ET 56 0ET N9A N9A N 0 1 Y N N 39.769 52.056 57.700 -8.224 3.914 -0.745 N9A 0ET 57 0ET O9A O9A O 0 1 N N N 44.061 47.955 60.511 -11.175 -1.106 3.052 O9A 0ET 58 0ET C9M C9M C 0 1 N N N 17.588 50.259 63.608 22.399 4.561 0.308 C9M 0ET 59 0ET CAM CAM C 0 1 N N N 17.720 48.998 64.445 23.358 5.340 -0.595 CAM 0ET 60 0ET H1 H1 H 0 1 N N N 26.145 57.468 58.618 9.129 -0.345 -0.267 H1 0ET 61 0ET H2 H2 H 0 1 N N N 27.487 56.479 57.947 9.901 -1.870 -0.764 H2 0ET 62 0ET H3 H3 H 0 1 N N N 28.212 58.790 58.338 8.920 -3.010 1.208 H3 0ET 63 0ET H4 H4 H 0 1 N N N 27.747 58.662 60.068 8.148 -1.485 1.706 H4 0ET 64 0ET H5 H5 H 0 1 N N N 29.544 56.557 59.123 7.377 -2.047 -0.953 H5 0ET 65 0ET H6 H6 H 0 1 N N N 31.395 56.512 61.249 4.708 -2.397 -0.838 H6 0ET 66 0ET H7 H7 H 0 1 N N N 31.958 56.824 59.572 5.480 -3.922 -1.335 H7 0ET 67 0ET H8 H8 H 0 1 N N N 32.889 59.019 60.284 4.499 -5.062 0.637 H8 0ET 68 0ET H9 H9 H 0 1 N N N 32.308 58.728 61.959 3.727 -3.537 1.134 H9 0ET 69 0ET H10 H10 H 0 1 N N N 34.431 57.244 60.519 2.957 -4.099 -1.524 H10 0ET 70 0ET H11 H11 H 0 1 N N N 25.822 53.934 59.094 12.374 -0.627 -0.736 H11 0ET 71 0ET H12 H12 H 0 1 N N N 25.822 55.385 58.035 11.602 0.898 -0.239 H12 0ET 72 0ET H13 H13 H 0 1 N N N 35.778 56.161 63.478 0.370 -6.337 -1.003 H13 0ET 73 0ET H14 H14 H 0 1 N N N 36.474 57.369 61.612 1.252 -3.976 -2.445 H14 0ET 74 0ET H15 H15 H 0 1 N N N 36.115 52.677 62.285 -1.355 -4.140 -2.443 H15 0ET 75 0ET H16 H16 H 0 1 N N N 36.895 54.023 61.386 -1.996 -5.540 -1.548 H16 0ET 76 0ET H17 H17 H 0 1 N N N 33.337 54.804 60.994 -0.101 -4.808 1.592 H17 0ET 77 0ET H18 H18 H 0 1 N N N 34.916 54.586 60.165 -1.787 -4.373 1.222 H18 0ET 78 0ET H19 H19 H 0 1 N N N 34.095 53.177 60.919 -1.176 -5.994 0.812 H19 0ET 79 0ET H20 H20 H 0 1 N N N 34.682 54.317 64.436 0.291 -2.609 -1.353 H20 0ET 80 0ET H21 H21 H 0 1 N N N 33.206 54.679 63.479 -0.838 -2.359 0.001 H21 0ET 81 0ET H22 H22 H 0 1 N N N 33.930 53.036 63.425 0.823 -2.917 0.318 H22 0ET 82 0ET H23 H23 H 0 1 N N N 41.600 52.204 64.460 -7.123 -3.832 0.887 H23 0ET 83 0ET H24 H24 H 0 1 N N N 23.578 54.601 58.658 13.838 -0.537 1.263 H24 0ET 84 0ET H25 H25 H 0 1 N N N 22.847 56.712 59.312 12.536 2.005 1.783 H25 0ET 85 0ET H26 H26 H 0 1 N N N 40.804 50.261 57.282 -8.160 3.342 1.287 H26 0ET 86 0ET H27 H27 H 0 1 N N N 39.857 51.937 53.152 -9.121 8.070 0.864 H27 0ET 87 0ET H28 H28 H 0 1 N N N 24.576 54.324 61.256 14.516 0.564 -0.891 H28 0ET 88 0ET H29 H29 H 0 1 N N N 23.461 55.731 61.339 13.847 2.096 -0.278 H29 0ET 89 0ET H30 H30 H 0 1 N N N 41.659 52.111 59.541 -10.384 2.483 -0.647 H30 0ET 90 0ET H31 H31 H 0 1 N N N 43.689 51.575 58.512 -10.709 4.378 0.824 H31 0ET 91 0ET H32 H32 H 0 1 N N N 22.368 53.490 59.752 15.399 2.000 1.654 H32 0ET 92 0ET H33 H33 H 0 1 N N N 22.728 53.036 61.452 16.068 0.469 1.041 H33 0ET 93 0ET H34 H34 H 0 1 N N N 42.593 50.159 60.632 -10.627 0.474 0.546 H34 0ET 94 0ET H35 H35 H 0 1 N N N 38.690 53.331 66.057 -3.527 -1.922 -3.074 H35 0ET 95 0ET H36 H36 H 0 1 N N N 21.621 55.474 61.787 16.779 1.612 -1.041 H36 0ET 96 0ET H37 H37 H 0 1 N N N 40.495 48.475 60.167 -7.979 0.546 1.770 H37 0ET 97 0ET H38 H38 H 0 1 N N N 20.268 54.634 62.896 17.662 3.048 1.504 H38 0ET 98 0ET H39 H39 H 0 1 N N N 39.040 50.139 61.526 -9.090 -1.371 0.559 H39 0ET 99 0ET H40 H40 H 0 1 N N N 40.589 49.612 62.267 -8.875 -0.477 -0.965 H40 0ET 100 0ET H41 H41 H 0 1 N N N 37.482 55.512 54.228 -7.802 8.696 -3.456 H41 0ET 101 0ET H42 H42 H 0 1 N N N 36.784 55.092 55.643 -7.466 7.168 -4.066 H42 0ET 102 0ET H43 H43 H 0 1 N N N 21.041 52.004 61.757 19.042 2.660 -1.191 H43 0ET 103 0ET H44 H44 H 0 1 N N N 20.894 52.559 63.459 18.374 4.192 -0.578 H44 0ET 104 0ET H45 H45 H 0 1 N N N 45.319 49.326 57.870 -12.248 0.502 5.164 H45 0ET 105 0ET H46 H46 H 0 1 N N N 18.300 52.850 62.487 19.925 4.096 1.354 H46 0ET 106 0ET H47 H47 H 0 1 N N N 18.866 51.360 61.658 20.594 2.565 0.741 H47 0ET 107 0ET H48 H48 H 0 1 N N N 39.171 52.946 59.575 -7.584 2.640 -2.383 H48 0ET 108 0ET H49 H49 H 0 1 N N N 19.668 50.632 64.045 21.306 3.708 -1.341 H49 0ET 109 0ET H50 H50 H 0 1 N N N 18.542 51.905 64.625 20.637 5.240 -0.728 H50 0ET 110 0ET H51 H51 H 0 1 N N N 44.131 47.010 60.576 -10.362 -1.396 3.488 H51 0ET 111 0ET H52 H52 H 0 1 N N N 16.662 50.779 63.896 22.188 5.144 1.204 H52 0ET 112 0ET H53 H53 H 0 1 N N N 17.534 49.974 62.547 22.857 3.613 0.591 H53 0ET 113 0ET H54 H54 H 0 1 N N N 16.850 48.348 64.270 23.569 4.756 -1.491 H54 0ET 114 0ET H55 H55 H 0 1 N N N 18.639 48.464 64.161 22.900 6.288 -0.878 H55 0ET 115 0ET H56 H56 H 0 1 N N N 17.768 49.268 65.510 24.287 5.531 -0.058 H56 0ET 116 0ET H57 H57 H 0 1 N N N 20.762 54.917 60.310 16.111 3.144 -0.428 H57 0ET 117 0ET H58 H58 H 0 1 N N N 19.402 54.088 61.420 18.331 1.517 0.891 H58 0ET 118 # # 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 0ET N1A C2A DOUB Y N 1 0ET N1A C6A SING Y N 2 0ET C2A N3A SING Y N 3 0ET N6A C6A SING N N 4 0ET C6A C5A DOUB Y N 5 0ET N3A C4A DOUB Y N 6 0ET C4A C5A SING Y N 7 0ET C4A N9A SING Y N 8 0ET C5A N7A SING Y N 9 0ET N9A C1X SING N N 10 0ET N9A C8A SING Y N 11 0ET N7A C8A DOUB Y N 12 0ET O2X C2X SING N N 13 0ET O8A P3X DOUB N N 14 0ET C1X C2X SING N N 15 0ET C1X O4X SING N N 16 0ET O7A P3X SING N N 17 0ET C2 C3 SING N N 18 0ET C2 S1 SING N N 19 0ET C2X C3X SING N N 20 0ET O3X P3X SING N N 21 0ET O3X C3X SING N N 22 0ET CP C1M SING N N 23 0ET CP S1 SING N N 24 0ET P3X O9A SING N N 25 0ET O4X C4X SING N N 26 0ET O1M C1M SING N N 27 0ET C3 N4 SING N N 28 0ET C1M C2M SING N N 29 0ET N4 C5 SING N N 30 0ET C3X C4X SING N N 31 0ET C4X C5X SING N N 32 0ET C5 C6 SING N N 33 0ET C5 O5 DOUB N N 34 0ET C6 C7 SING N N 35 0ET C2M C3M SING N N 36 0ET C3M C4M SING N N 37 0ET C13 C11 SING N N 38 0ET C7 N8 SING N N 39 0ET C4M C5M SING N N 40 0ET N8 C9 SING N N 41 0ET C5X O5X SING N N 42 0ET O10 C10 SING N N 43 0ET O5X P1A SING N N 44 0ET C5M C6M SING N N 45 0ET C12 C11 SING N N 46 0ET C12 O6A SING N N 47 0ET C11 C10 SING N N 48 0ET C11 C14 SING N N 49 0ET C9 C10 SING N N 50 0ET C9 O9 DOUB N N 51 0ET C6M C7M SING N N 52 0ET C7M C8M SING N N 53 0ET O2A P1A DOUB N N 54 0ET P1A O3A SING N N 55 0ET P1A O1A SING N N 56 0ET O3A P2A SING N N 57 0ET O6A P2A SING N N 58 0ET C9M C8M SING N N 59 0ET C9M CAM SING N N 60 0ET P2A O5A DOUB N N 61 0ET P2A O4A SING N N 62 0ET C2 H1 SING N N 63 0ET C2 H2 SING N N 64 0ET C3 H3 SING N N 65 0ET C3 H4 SING N N 66 0ET N4 H5 SING N N 67 0ET C6 H6 SING N N 68 0ET C6 H7 SING N N 69 0ET C7 H8 SING N N 70 0ET C7 H9 SING N N 71 0ET N8 H10 SING N N 72 0ET CP H11 SING N N 73 0ET CP H12 SING N N 74 0ET C10 H13 SING N N 75 0ET O10 H14 SING N N 76 0ET C12 H15 SING N N 77 0ET C12 H16 SING N N 78 0ET C13 H17 SING N N 79 0ET C13 H18 SING N N 80 0ET C13 H19 SING N N 81 0ET C14 H20 SING N N 82 0ET C14 H21 SING N N 83 0ET C14 H22 SING N N 84 0ET O1A H23 SING N N 85 0ET C1M H24 SING N N 86 0ET O1M H25 SING N N 87 0ET C1X H26 SING N N 88 0ET C2A H27 SING N N 89 0ET C2M H28 SING N N 90 0ET C2M H29 SING N N 91 0ET C2X H30 SING N N 92 0ET O2X H31 SING N N 93 0ET C3M H32 SING N N 94 0ET C3M H33 SING N N 95 0ET C3X H34 SING N N 96 0ET O4A H35 SING N N 97 0ET C4M H36 SING N N 98 0ET C4X H37 SING N N 99 0ET C5M H38 SING N N 100 0ET C5X H39 SING N N 101 0ET C5X H40 SING N N 102 0ET N6A H41 SING N N 103 0ET N6A H42 SING N N 104 0ET C6M H43 SING N N 105 0ET C6M H44 SING N N 106 0ET O7A H45 SING N N 107 0ET C7M H46 SING N N 108 0ET C7M H47 SING N N 109 0ET C8A H48 SING N N 110 0ET C8M H49 SING N N 111 0ET C8M H50 SING N N 112 0ET O9A H51 SING N N 113 0ET C9M H52 SING N N 114 0ET C9M H53 SING N N 115 0ET CAM H54 SING N N 116 0ET CAM H55 SING N N 117 0ET CAM H56 SING N N 118 0ET C4M H57 SING N N 119 0ET C5M H58 SING N N 120 # # 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 0ET SMILES ACDLabs 12.01 "O=C(NCCSCC(O)CCCCCCCCC)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O" 0ET InChI InChI 1.03 "InChI=1S/C32H58N7O17P3S/c1-4-5-6-7-8-9-10-11-21(40)17-60-15-14-34-23(41)12-13-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-16-22-26(55-57(45,46)47)25(42)31(54-22)39-20-38-24-28(33)36-19-37-29(24)39/h19-22,25-27,31,40,42-43H,4-18H2,1-3H3,(H,34,41)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t21-,22-,25-,26-,27+,31-/m1/s1" 0ET InChIKey InChI 1.03 LVZITIAGAKKXBV-XBRBJHMKSA-N 0ET SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCC[C@@H](O)CSCCNC(=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" 0ET SMILES CACTVS 3.370 "CCCCCCCCC[CH](O)CSCCNC(=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" 0ET SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCCC[C@H](CSCCNC(=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)O" 0ET SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCC(CSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(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 0ET "SYSTEMATIC NAME" ACDLabs 12.01 "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-4-({3-[(2-{[(2R)-2-hydroxyundecyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non-preferred name)" 0ET "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[2-[(2R)-2-oxidanylundecyl]sulfanylethylamino]propyl]amino]butyl] hydrogen phosphate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0ET "Create component" 2012-08-08 RCSB 0ET "Initial release" 2012-08-24 RCSB 0ET "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 0ET _pdbx_chem_comp_synonyms.name undecan-2-one-CoA _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##