data_01K # _chem_comp.id 01K _chem_comp.name "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R,20R)-20-carbamoyl-3-hydroxy-2,2-dimethyl-4,8,14,22-tetraoxo-12-thia-5,9,15,21-tetraazatricos-1-yl dihydrogen diphosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H53 N10 O19 P3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Lysine-COENZYME A derivative" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-12-13 _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 994.794 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 01K _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 3BIY _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 01K O1 O1 O 0 1 N N N -16.465 11.434 3.320 -4.153 0.373 2.105 O1 01K 1 01K P2 P2 P 0 1 N N R -16.039 11.287 1.911 -5.468 1.231 1.750 P2 01K 2 01K O3 O3 O 0 1 N N N -14.415 11.409 1.884 -5.069 2.440 0.764 O3 01K 3 01K P4 P4 P 0 1 N N R -13.443 11.659 0.651 -4.315 3.848 0.969 P4 01K 4 01K O5 O5 O 0 1 N N N -13.738 13.122 0.101 -3.878 4.436 -0.465 O5 01K 5 01K C6 C6 C 0 1 N N N -13.854 14.217 1.004 -3.097 5.623 -0.614 C6 01K 6 01K C7 C7 C 0 1 N N N -14.196 15.507 0.250 -2.862 5.896 -2.101 C7 01K 7 01K C8 C8 C 0 1 N N N -14.483 16.581 1.311 -2.118 4.715 -2.726 C8 01K 8 01K C9 C9 C 0 1 N N N -12.989 15.910 -0.621 -4.209 6.080 -2.804 C9 01K 9 01K C10 C10 C 0 1 N N R -15.428 15.228 -0.665 -2.026 7.168 -2.260 C10 01K 10 01K O11 O11 O 0 1 N N N -16.539 14.735 0.114 -2.777 8.292 -1.798 O11 01K 11 01K C12 C12 C 0 1 N N N -15.895 16.463 -1.443 -0.761 7.041 -1.452 C12 01K 12 01K N13 N13 N 0 1 N N N -17.014 17.022 -0.973 0.184 6.151 -1.814 N13 01K 13 01K C14 C14 C 0 1 N N N -17.664 18.181 -1.619 1.370 5.959 -0.975 C14 01K 14 01K C15 C15 C 0 1 N N N -16.917 19.449 -1.239 2.277 4.902 -1.607 C15 01K 15 01K C16 C16 C 0 1 N N N -16.913 19.705 0.277 3.496 4.705 -0.744 C16 01K 16 01K N17 N17 N 0 1 N N N -16.092 20.656 0.642 4.441 3.815 -1.107 N17 01K 17 01K C18 C18 C 0 1 N N N -16.074 21.086 2.048 5.627 3.623 -0.267 C18 01K 18 01K C19 C19 C 0 1 N N N -14.729 21.151 2.626 6.534 2.566 -0.900 C19 01K 19 01K S20 S20 S 0 1 N N N -14.973 22.115 4.165 8.002 2.328 0.139 S20 01K 20 01K C21 C21 C 0 1 N N N -13.892 23.505 3.639 8.937 1.061 -0.761 C21 01K 21 01K C22 C22 C 0 1 N N N -14.693 24.389 2.696 10.207 0.748 -0.012 C22 01K 22 01K NZ NZ N 0 1 N N N -15.455 25.275 3.317 11.066 -0.171 -0.496 NZ 01K 23 01K CE CE C 0 1 N N N -16.291 26.178 2.526 12.300 -0.475 0.232 CE 01K 24 01K CD CD C 0 1 N N N -17.329 26.813 3.413 13.090 -1.544 -0.526 CD 01K 25 01K CG CG C 0 1 N N N -18.267 27.604 2.517 14.379 -1.862 0.234 CG 01K 26 01K CB CB C 0 1 N N N -19.471 28.036 3.316 15.168 -2.930 -0.525 CB 01K 27 01K CA CA C 0 1 N N R -20.738 28.043 2.463 16.458 -3.248 0.235 CA 01K 28 01K N N N 0 1 N N N -21.924 28.503 3.231 16.126 -3.855 1.527 N 01K 29 01K C C C 0 1 N N N -20.573 28.697 1.074 17.293 -4.208 -0.571 C 01K 30 01K O O O 0 1 N N N -21.191 28.233 0.131 17.583 -5.293 -0.112 O 01K 31 01K O33 O33 O 0 1 N N N -17.640 19.122 1.077 3.627 5.346 0.276 O33 01K 32 01K O34 O34 O 0 1 N N N -15.272 16.855 -2.424 -0.593 7.740 -0.475 O34 01K 33 01K O35 O35 O 0 1 N N N -13.836 10.717 -0.418 -3.112 3.646 1.807 O35 01K 34 01K O36 O36 O 0 1 N N N -12.077 11.578 1.204 -5.308 4.887 1.695 O36 01K 35 01K O37 O37 O 0 1 N N N -16.672 12.166 0.891 -6.049 1.781 2.995 O37 01K 36 01K O38 O38 O 0 1 N N N -16.255 9.822 1.450 -6.549 0.283 1.026 O38 01K 37 01K C40 C40 C 0 1 N N R -16.787 7.584 2.158 -8.146 -1.504 0.713 C40 01K 38 01K C41 C41 C 0 1 N N S -17.195 7.183 0.744 -8.909 -2.627 1.440 C41 01K 39 01K O45 O45 O 0 1 N N N -16.783 3.344 0.763 -12.711 -1.803 2.330 O45 01K 40 01K O46 O46 O 0 1 N N N -14.918 5.156 0.907 -11.219 -3.582 3.564 O46 01K 41 01K C54 C54 C 0 1 Y N N -21.258 8.871 2.579 -7.619 -5.293 -2.227 C54 01K 42 01K C63 C63 C 0 1 N N N -22.049 30.867 2.438 16.651 -4.388 3.885 C63 01K 43 01K C61 C61 C 0 1 N N N -22.558 29.682 3.263 16.992 -3.764 2.556 C61 01K 44 01K O62 O62 O 0 1 N N N -23.550 29.838 3.965 18.045 -3.181 2.413 O62 01K 45 01K N64 N64 N 0 1 N N N -19.754 29.745 0.971 17.718 -3.862 -1.803 N64 01K 46 01K O32 O32 O 0 1 N N N -14.646 24.252 1.475 10.457 1.323 1.026 O32 01K 47 01K C39 C39 C 0 1 N N N -15.742 8.713 2.172 -7.179 -0.820 1.681 C39 01K 48 01K O60 O60 O 0 1 N N N -17.954 8.114 2.819 -7.411 -2.113 -0.362 O60 01K 49 01K O42 O42 O 0 1 N N N -17.481 5.764 0.771 -10.316 -2.377 1.409 O42 01K 50 01K P43 P43 P 0 1 N N N -16.270 4.767 0.390 -11.205 -2.200 2.740 P43 01K 51 01K O44 O44 O 0 1 N N N -16.398 4.889 -1.216 -10.625 -1.130 3.581 O44 01K 52 01K C47 C47 C 0 1 N N R -18.479 7.959 0.527 -8.568 -3.903 0.633 C47 01K 53 01K O48 O48 O 0 1 N N N -19.347 7.250 -0.366 -9.721 -4.733 0.478 O48 01K 54 01K C49 C49 C 0 1 N N R -19.069 7.893 1.960 -8.122 -3.315 -0.730 C49 01K 55 01K N50 N50 N 0 1 Y N N -20.022 9.005 2.130 -7.232 -4.247 -1.428 N50 01K 56 01K C51 C51 C 0 1 Y N N -19.814 10.314 1.858 -5.870 -4.235 -1.401 C51 01K 57 01K N52 N52 N 0 1 Y N N -20.938 11.003 2.120 -5.402 -5.204 -2.132 N52 01K 58 01K C53 C53 C 0 1 Y N N -21.842 10.127 2.555 -6.432 -5.895 -2.678 C53 01K 59 01K N55 N55 N 0 1 Y N N -21.971 7.782 2.961 -8.786 -5.792 -2.622 N55 01K 60 01K C56 C56 C 0 1 Y N N -23.234 7.954 3.354 -8.833 -6.838 -3.419 C56 01K 61 01K N57 N57 N 0 1 Y N N -23.822 9.157 3.366 -7.745 -7.441 -3.863 N57 01K 62 01K C58 C58 C 0 1 Y N N -23.155 10.259 2.972 -6.534 -7.008 -3.530 C58 01K 63 01K N59 N59 N 0 1 N N N -23.762 11.449 2.968 -5.400 -7.648 -3.998 N59 01K 64 01K HO1 HO1 H 0 1 N N N -15.699 11.466 3.881 -3.719 -0.019 1.335 HO1 01K 65 01K H6 H6 H 0 1 N N N -14.653 14.002 1.729 -3.627 6.465 -0.169 H6 01K 66 01K H6A H6A H 0 1 N N N -12.893 14.353 1.521 -2.138 5.492 -0.113 H6A 01K 67 01K H8 H8 H 0 1 N N N -14.552 16.109 2.302 -2.760 3.834 -2.714 H8 01K 68 01K H8A H8A H 0 1 N N N -13.669 17.321 1.313 -1.851 4.956 -3.754 H8A 01K 69 01K H8B H8B H 0 1 N N N -15.434 17.082 1.077 -1.213 4.512 -2.153 H8B 01K 70 01K H9 H9 H 0 1 N N N -13.308 16.006 -1.669 -4.713 6.958 -2.400 H9 01K 71 01K H9A H9A H 0 1 N N N -12.589 16.873 -0.270 -4.045 6.215 -3.873 H9A 01K 72 01K H9B H9B H 0 1 N N N -12.208 15.139 -0.545 -4.828 5.198 -2.639 H9B 01K 73 01K H10 H10 H 0 1 N N N -15.094 14.473 -1.391 -1.773 7.307 -3.311 H10 01K 74 01K HO11 HO11 H 0 0 N N N -16.269 14.627 1.018 -3.037 8.237 -0.868 HO11 01K 75 01K HN13 HN13 H 0 0 N N N -17.430 16.639 -0.148 0.080 5.638 -2.630 HN13 01K 76 01K H14 H14 H 0 1 N N N -17.642 18.054 -2.711 1.913 6.901 -0.892 H14 01K 77 01K H14A H14A H 0 0 N N N -18.709 18.253 -1.283 1.063 5.628 0.017 H14A 01K 78 01K H15 H15 H 0 1 N N N -15.875 19.353 -1.577 1.734 3.961 -1.690 H15 01K 79 01K H15A H15A H 0 0 N N N -17.431 20.295 -1.719 2.584 5.233 -2.599 H15A 01K 80 01K HN17 HN17 H 0 0 N N N -15.485 21.085 -0.027 4.337 3.302 -1.923 HN17 01K 81 01K H18 H18 H 0 1 N N N -16.519 22.091 2.104 6.170 4.565 -0.184 H18 01K 82 01K H18A H18A H 0 0 N N N -16.638 20.337 2.623 5.320 3.292 0.725 H18A 01K 83 01K H19 H19 H 0 1 N N N -14.331 20.147 2.837 5.991 1.624 -0.983 H19 01K 84 01K H19A H19A H 0 0 N N N -13.995 21.610 1.947 6.841 2.897 -1.892 H19A 01K 85 01K H21 H21 H 0 1 N N N -13.571 24.085 4.517 8.335 0.157 -0.847 H21 01K 86 01K H21A H21A H 0 0 N N N -12.994 23.121 3.133 9.184 1.430 -1.756 H21A 01K 87 01K HNZ HNZ H 0 1 N N N -15.459 25.327 4.316 10.867 -0.631 -1.326 HNZ 01K 88 01K HE HE H 0 1 N N N -15.662 26.962 2.080 12.903 0.429 0.319 HE 01K 89 01K HEA HEA H 0 1 N N N -16.791 25.608 1.729 12.054 -0.844 1.228 HEA 01K 90 01K HD HD H 0 1 N N N -17.888 26.038 3.958 12.487 -2.448 -0.613 HD 01K 91 01K HDA HDA H 0 1 N N N -16.855 27.471 4.156 13.337 -1.175 -1.522 HDA 01K 92 01K HG HG H 0 1 N N N -17.745 28.491 2.129 14.982 -0.957 0.320 HG 01K 93 01K HGA HGA H 0 1 N N N -18.590 26.975 1.674 14.132 -2.230 1.229 HGA 01K 94 01K HB HB H 0 1 N N N -19.611 27.335 4.152 14.566 -3.834 -0.611 HB 01K 95 01K HBA HBA H 0 1 N N N -19.295 29.059 3.681 15.415 -2.562 -1.520 HBA 01K 96 01K HA HA H 0 1 N N N -20.938 26.991 2.209 17.019 -2.328 0.400 HA 01K 97 01K HN HN H 0 1 N N N -22.319 27.808 3.831 15.284 -4.321 1.641 HN 01K 98 01K HO36 HO36 H 0 0 N N N -11.447 11.561 0.493 -6.119 5.067 1.200 HO36 01K 99 01K H40 H40 H 0 1 N N N -16.365 6.693 2.646 -8.849 -0.773 0.313 H40 01K 100 01K H41 H41 H 0 1 N N N -16.442 7.382 -0.033 -8.562 -2.720 2.469 H41 01K 101 01K HO45 HO45 H 0 0 N N N -16.887 2.827 -0.027 -13.304 -1.680 3.084 HO45 01K 102 01K HO46 HO46 H 0 0 N N N -14.312 5.238 0.180 -11.587 -4.330 3.073 HO46 01K 103 01K H63 H63 H 0 1 N N N -21.927 31.744 3.091 16.506 -5.461 3.756 H63 01K 104 01K H63A H63A H 0 0 N N N -21.080 30.609 1.986 17.465 -4.214 4.588 H63A 01K 105 01K H63B H63B H 0 0 N N N -22.774 31.099 1.644 15.734 -3.942 4.271 H63B 01K 106 01K HN64 HN64 H 0 0 N N N -19.359 29.945 1.868 17.486 -2.995 -2.170 HN64 01K 107 01K HN6A HN6A H 0 0 N N N -19.564 30.251 0.129 18.255 -4.481 -2.322 HN6A 01K 108 01K H39 H39 H 0 1 N N N -14.812 8.363 1.701 -6.420 -1.534 2.002 H39 01K 109 01K H39A H39A H 0 0 N N N -15.528 9.010 3.209 -7.729 -0.460 2.550 H39A 01K 110 01K H47 H47 H 0 1 N N N -18.346 8.965 0.102 -7.754 -4.455 1.104 H47 01K 111 01K HO48 HO48 H 0 0 N N N -20.181 7.093 0.061 -9.557 -5.544 -0.021 HO48 01K 112 01K H49 H49 H 0 1 N N N -19.584 6.943 2.165 -8.988 -3.075 -1.347 H49 01K 113 01K H51 H51 H 0 1 N N N -18.892 10.738 1.489 -5.267 -3.525 -0.854 H51 01K 114 01K H56 H56 H 0 1 N N N -23.802 7.093 3.674 -9.798 -7.218 -3.720 H56 01K 115 01K HN59 HN59 H 0 0 N N N -23.914 11.750 3.910 -4.521 -7.329 -3.738 HN59 01K 116 01K HN5A HN5A H 0 0 N N N -23.186 12.115 2.494 -5.483 -8.415 -4.585 HN5A 01K 117 # # 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 01K P2 O1 SING N N 1 01K O1 HO1 SING N N 2 01K O37 P2 DOUB N N 3 01K O38 P2 SING N N 4 01K O3 P2 SING N N 5 01K P4 O3 SING N N 6 01K O35 P4 DOUB N N 7 01K O5 P4 SING N N 8 01K P4 O36 SING N N 9 01K O5 C6 SING N N 10 01K C7 C6 SING N N 11 01K C6 H6 SING N N 12 01K C6 H6A SING N N 13 01K C10 C7 SING N N 14 01K C9 C7 SING N N 15 01K C7 C8 SING N N 16 01K C8 H8 SING N N 17 01K C8 H8A SING N N 18 01K C8 H8B SING N N 19 01K C9 H9 SING N N 20 01K C9 H9A SING N N 21 01K C9 H9B SING N N 22 01K C12 C10 SING N N 23 01K C10 O11 SING N N 24 01K C10 H10 SING N N 25 01K O11 HO11 SING N N 26 01K O34 C12 DOUB N N 27 01K C12 N13 SING N N 28 01K C14 N13 SING N N 29 01K N13 HN13 SING N N 30 01K C14 C15 SING N N 31 01K C14 H14 SING N N 32 01K C14 H14A SING N N 33 01K C15 C16 SING N N 34 01K C15 H15 SING N N 35 01K C15 H15A SING N N 36 01K C16 N17 SING N N 37 01K C16 O33 DOUB N N 38 01K N17 C18 SING N N 39 01K N17 HN17 SING N N 40 01K C18 C19 SING N N 41 01K C18 H18 SING N N 42 01K C18 H18A SING N N 43 01K C19 S20 SING N N 44 01K C19 H19 SING N N 45 01K C19 H19A SING N N 46 01K C21 S20 SING N N 47 01K C22 C21 SING N N 48 01K C21 H21 SING N N 49 01K C21 H21A SING N N 50 01K O32 C22 DOUB N N 51 01K C22 NZ SING N N 52 01K CE NZ SING N N 53 01K NZ HNZ SING N N 54 01K CE CD SING N N 55 01K CE HE SING N N 56 01K CE HEA SING N N 57 01K CG CD SING N N 58 01K CD HD SING N N 59 01K CD HDA SING N N 60 01K CG CB SING N N 61 01K CG HG SING N N 62 01K CG HGA SING N N 63 01K CA CB SING N N 64 01K CB HB SING N N 65 01K CB HBA SING N N 66 01K C CA SING N N 67 01K CA N SING N N 68 01K CA HA SING N N 69 01K N C61 SING N N 70 01K N HN SING N N 71 01K O C DOUB N N 72 01K N64 C SING N N 73 01K O36 HO36 SING N N 74 01K O38 C39 SING N N 75 01K C41 C40 SING N N 76 01K C40 C39 SING N N 77 01K C40 O60 SING N N 78 01K C40 H40 SING N N 79 01K C47 C41 SING N N 80 01K C41 O42 SING N N 81 01K C41 H41 SING N N 82 01K P43 O45 SING N N 83 01K O45 HO45 SING N N 84 01K P43 O46 SING N N 85 01K O46 HO46 SING N N 86 01K N50 C54 SING Y N 87 01K C53 C54 DOUB Y N 88 01K C54 N55 SING Y N 89 01K C63 C61 SING N N 90 01K C63 H63 SING N N 91 01K C63 H63A SING N N 92 01K C63 H63B SING N N 93 01K C61 O62 DOUB N N 94 01K N64 HN64 SING N N 95 01K N64 HN6A SING N N 96 01K C39 H39 SING N N 97 01K C39 H39A SING N N 98 01K C49 O60 SING N N 99 01K P43 O42 SING N N 100 01K O44 P43 DOUB N N 101 01K O48 C47 SING N N 102 01K C47 C49 SING N N 103 01K C47 H47 SING N N 104 01K O48 HO48 SING N N 105 01K C49 N50 SING N N 106 01K C49 H49 SING N N 107 01K C51 N50 SING Y N 108 01K C51 N52 DOUB Y N 109 01K C51 H51 SING N N 110 01K N52 C53 SING Y N 111 01K C53 C58 SING Y N 112 01K N55 C56 DOUB Y N 113 01K C56 N57 SING Y N 114 01K C56 H56 SING N N 115 01K C58 N57 DOUB Y N 116 01K N59 C58 SING N N 117 01K N59 HN59 SING N N 118 01K N59 HN5A SING N N 119 # # 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 01K SMILES ACDLabs 10.04 "O=C(N)C(NC(=O)C)CCCCNC(=O)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O" 01K SMILES_CANONICAL CACTVS 3.341 "CC(=O)N[C@H](CCCCNC(=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)C(N)=O" 01K SMILES CACTVS 3.341 "CC(=O)N[CH](CCCCNC(=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)C(N)=O" 01K SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N[C@H](CCCCNC(=O)CSCCNC(=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)C(=O)N" 01K SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)NC(CCCCNC(=O)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)C(=O)N" 01K InChI InChI 1.03 "InChI=1S/C31H53N10O19P3S/c1-17(42)40-18(27(33)47)6-4-5-8-34-21(44)13-64-11-10-35-20(43)7-9-36-29(48)25(46)31(2,3)14-57-63(54,55)60-62(52,53)56-12-19-24(59-61(49,50)51)23(45)30(58-19)41-16-39-22-26(32)37-15-38-28(22)41/h15-16,18-19,23-25,30,45-46H,4-14H2,1-3H3,(H2,33,47)(H,34,44)(H,35,43)(H,36,48)(H,40,42)(H,52,53)(H,54,55)(H2,32,37,38)(H2,49,50,51)/t18-,19-,23-,24-,25+,30-/m1/s1" 01K InChIKey InChI 1.03 YGZKIOPJGFQDSR-VLHHDIFDSA-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 01K "SYSTEMATIC NAME" ACDLabs 10.04 "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R,20R)-20-carbamoyl-3-hydroxy-2,2-dimethyl-4,8,14,22-tetraoxo-12-thia-5,9,15,21-tetraazatricos-1-yl dihydrogen diphosphate" 01K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[[(3R)-4-[[3-[2-[2-[[(5R)-5-acetamido-6-amino-6-oxo-hexyl]amino]-2-oxo-ethyl]sulfanylethylamino]-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methyl 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 01K "Create component" 2007-12-13 RCSB 01K "Modify aromatic_flag" 2011-06-04 RCSB 01K "Modify descriptor" 2011-06-04 RCSB 01K "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 01K _pdbx_chem_comp_synonyms.name "Lysine-COENZYME A derivative" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##