data_YNC # _chem_comp.id YNC _chem_comp.name "TETRADEC-13-YNOIC ACID - COA THIOESTER" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H58 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 2012-10-13 _chem_comp.pdbx_modified_date 2014-09-05 _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 973.858 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YNC _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 2YNC _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 YNC C C C 0 1 Y N N 1.410 21.727 34.025 9.544 7.623 0.722 C YNC 1 YNC N N N 0 1 N N N 2.699 21.869 33.546 9.216 8.513 1.730 N YNC 2 YNC O O O 0 1 N N N -3.418 25.088 35.590 11.987 3.007 -1.299 O YNC 3 YNC P P P 0 1 N N N -6.556 25.228 36.146 12.521 -0.443 -2.370 P YNC 4 YNC S S S 0 1 N N N 5.811 19.846 33.298 -10.022 -1.233 -2.429 S YNC 5 YNC C1 C1 C 0 1 Y N N -0.085 20.516 35.430 10.348 7.217 -1.403 C1 YNC 6 YNC N1 N1 N 0 1 Y N N 1.142 20.762 34.930 10.032 8.058 -0.436 N1 YNC 7 YNC O1 O1 O 0 1 N N N -5.886 24.165 35.095 11.343 0.575 -1.962 O1 YNC 8 YNC P1 P1 P 0 1 N N N -5.344 23.547 28.968 7.497 -1.937 1.974 P1 YNC 9 YNC C2 C2 C 0 1 Y N N -1.003 22.277 34.281 9.731 5.386 -0.158 C2 YNC 10 YNC N2 N2 N 0 1 Y N N -1.149 21.257 35.188 10.201 5.914 -1.283 N2 YNC 11 YNC O2 O2 O 0 1 N N N -5.554 26.340 36.500 13.937 0.152 -1.887 O2 YNC 12 YNC P2 P2 P 0 1 N N N -2.791 24.170 27.778 4.889 -3.310 2.287 P2 YNC 13 YNC C3 C3 C 0 1 Y N N 0.293 22.541 33.622 9.375 6.240 0.900 C3 YNC 14 YNC N3 N3 N 0 1 Y N N 0.124 23.572 32.771 8.921 5.458 1.908 N3 YNC 15 YNC O3 O3 O 0 1 N N N -7.810 25.735 35.368 12.289 -1.753 -1.720 O3 YNC 16 YNC C4 C4 C 0 1 Y N N -1.197 23.944 32.834 8.975 4.209 1.546 C4 YNC 17 YNC N4 N4 N 0 1 Y N N -1.882 23.188 33.752 9.468 4.113 0.279 N4 YNC 18 YNC O4 O4 O 0 1 N N N -7.064 24.509 37.336 12.536 -0.633 -3.969 O4 YNC 19 YNC C5 C5 C 0 1 N N R -3.335 23.306 34.075 9.677 2.876 -0.478 C5 YNC 20 YNC N5 N5 N 0 1 N N N 3.045 23.502 27.217 -1.978 -4.231 -0.025 N5 YNC 21 YNC O5 O5 O 0 1 N N N -5.425 23.253 30.545 8.006 -0.845 0.906 O5 YNC 22 YNC C6 C6 C 0 1 N N R -3.711 24.737 34.207 11.140 2.386 -0.329 C6 YNC 23 YNC N6 N6 N 0 1 N N N 4.685 20.815 29.548 -6.500 -2.549 -0.923 N6 YNC 24 YNC O6 O6 O 0 1 N N N -5.393 22.283 28.222 8.220 -3.210 1.761 O6 YNC 25 YNC C7 C7 C 0 1 N N S -5.218 24.677 33.932 11.004 0.869 -0.605 C7 YNC 26 YNC O7 O7 O 0 1 N N N -3.899 24.249 28.935 5.917 -2.178 1.782 O7 YNC 27 YNC C8 C8 C 0 1 N N R -5.346 23.573 32.893 9.515 0.570 -0.344 C8 YNC 28 YNC O8 O8 O 0 1 N N N -3.331 23.948 26.400 5.537 -4.638 2.202 O8 YNC 29 YNC C9 C9 C 0 1 N N N -5.356 24.278 31.527 9.382 -0.490 0.752 C9 YNC 30 YNC O9 O9 O 0 1 N N N -2.003 22.846 28.156 3.574 -3.294 1.359 O9 YNC 31 YNC C10 C10 C 0 1 N N N -1.020 22.730 29.269 2.519 -4.250 1.486 C10 YNC 32 YNC O10 O10 O 0 1 N N N 5.248 17.455 32.233 -11.159 -0.826 -0.188 O10 YNC 33 YNC C11 C11 C 0 1 N N N 0.261 22.136 28.669 1.429 -3.947 0.456 C11 YNC 34 YNC O11 O11 O 0 1 N N N 5.037 23.092 29.594 -5.040 -3.079 -2.508 O11 YNC 35 YNC C12 C12 C 0 1 N N N 1.378 22.109 29.746 0.876 -2.541 0.698 C12 YNC 36 YNC O12 O12 O 0 1 N N N 2.262 21.599 26.200 -0.546 -4.839 -1.607 O12 YNC 37 YNC C13 C13 C 0 1 N N N -0.037 20.722 28.070 2.022 -4.026 -0.952 C13 YNC 38 YNC O13 O13 O 0 1 N N N 0.650 24.406 27.696 -0.257 -4.893 1.906 O13 YNC 39 YNC C14 C14 C 0 1 N N R 0.710 22.968 27.421 0.300 -4.970 0.592 C14 YNC 40 YNC O14 O14 O 0 1 N N N -1.855 25.330 28.068 4.472 -3.014 3.814 O14 YNC 41 YNC C15 C15 C 0 1 N N N 2.084 22.597 26.899 -0.771 -4.676 -0.426 C15 YNC 42 YNC O15 O15 O 0 1 N N N -6.426 24.561 28.658 7.781 -1.401 3.466 O15 YNC 43 YNC C16 C16 C 0 1 N N N 4.457 23.286 26.799 -2.986 -3.851 -1.018 C16 YNC 44 YNC O16 O16 O 0 1 N N N -4.152 22.815 32.982 8.902 1.797 0.086 O16 YNC 45 YNC C17 C17 C 0 1 N N N 5.036 21.985 27.441 -4.256 -3.385 -0.303 C17 YNC 46 YNC C18 C18 C 0 1 N N N 4.929 22.004 28.994 -5.292 -2.994 -1.325 C18 YNC 47 YNC C19 C19 C 0 1 N N N 4.619 20.586 31.006 -7.507 -2.169 -1.916 C19 YNC 48 YNC C20 C20 C 0 1 N N N 6.018 20.224 31.524 -8.777 -1.703 -1.202 C20 YNC 49 YNC C21 C21 C 0 1 N N N 5.255 18.189 33.295 -11.301 -0.766 -1.391 C21 YNC 50 YNC C22 C22 C 0 1 N N N 4.696 17.463 34.558 -12.604 -0.279 -1.972 C22 YNC 51 YNC C23 C23 C 0 1 N N N 3.139 17.456 34.304 -13.569 0.071 -0.838 C23 YNC 52 YNC C24 C24 C 0 1 N N N 2.389 17.009 35.512 -14.891 0.565 -1.428 C24 YNC 53 YNC C25 C25 C 0 1 N N N 0.903 16.851 35.184 -15.856 0.915 -0.293 C25 YNC 54 YNC C26 C26 C 0 1 N N N -0.003 16.726 36.415 -17.179 1.410 -0.883 C26 YNC 55 YNC C27 C27 C 0 1 N N N 0.188 15.361 37.010 -18.144 1.760 0.251 C27 YNC 56 YNC C28 C28 C 0 1 N N N -0.715 15.049 38.218 -19.466 2.254 -0.339 C28 YNC 57 YNC C29 C29 C 0 1 N N N -0.488 13.600 38.747 -20.432 2.604 0.795 C29 YNC 58 YNC C30 C30 C 0 1 N N N -1.405 12.615 37.967 -21.754 3.098 0.206 C30 YNC 59 YNC C31 C31 C 0 1 N N N -1.336 11.195 38.517 -22.719 3.449 1.340 C31 YNC 60 YNC C32 C32 C 0 1 N N N -2.026 11.119 39.897 -24.042 3.943 0.750 C32 YNC 61 YNC C33 C33 C 0 1 N N N -2.053 9.788 40.477 -24.970 4.280 1.841 C33 YNC 62 YNC C34 C34 C 0 1 N N N -2.083 8.659 41.048 -25.711 4.549 2.712 C34 YNC 63 YNC HN HN H 0 1 N N N 3.291 21.184 33.972 9.342 9.465 1.597 HN YNC 64 YNC HNA HNA H 0 1 N N N 2.702 21.741 32.554 8.861 8.183 2.571 HNA YNC 65 YNC HO HO H 0 1 N N N -3.639 26.000 35.739 12.033 3.970 -1.223 HO YNC 66 YNC H1 H1 H 0 1 N N N -0.205 19.655 36.071 10.741 7.613 -2.328 H1 YNC 67 YNC HO2 HO2 H 0 1 N N N -5.877 27.173 36.176 14.155 1.011 -2.275 HO2 YNC 68 YNC H4 H4 H 0 1 N N N -1.639 24.729 32.239 8.673 3.372 2.159 H4 YNC 69 YNC HO4 HO4 H 0 1 N N N -8.014 24.530 37.338 13.222 -1.235 -4.287 HO4 YNC 70 YNC H5 H5 H 0 1 N N N -3.562 22.765 35.006 9.427 3.023 -1.529 H5 YNC 71 YNC HN5 HN5 H 0 1 N N N 2.802 24.321 27.737 -2.180 -4.162 0.922 HN5 YNC 72 YNC H6 H6 H 0 1 N N N -3.189 25.378 33.481 11.510 2.567 0.680 H6 YNC 73 YNC HN6 HN6 H 0 1 N N N 4.538 20.034 28.941 -6.701 -2.480 0.023 HN6 YNC 74 YNC H7 H7 H 0 1 N N N -5.616 25.639 33.576 11.635 0.299 0.077 H7 YNC 75 YNC H8 H8 H 0 1 N N N -6.256 22.974 33.045 9.041 0.220 -1.261 H8 YNC 76 YNC H9 H9 H 0 1 N N N -4.437 24.868 31.397 9.761 -0.090 1.692 H9 YNC 77 YNC H9A H9A H 0 1 N N N -6.231 24.940 31.447 9.956 -1.373 0.474 H9A YNC 78 YNC H10 H10 H 0 1 N N N -0.813 23.722 29.697 2.914 -5.251 1.314 H10 YNC 79 YNC H10A H10A H 0 0 N N N -1.413 22.067 30.054 2.097 -4.194 2.489 H10A YNC 80 YNC H12 H12 H 0 1 N N N 2.295 21.683 29.313 1.680 -1.812 0.601 H12 YNC 81 YNC H12A H12A H 0 0 N N N 1.578 23.134 30.092 0.099 -2.326 -0.036 H12A YNC 82 YNC H12B H12B H 0 0 N N N 1.053 21.492 30.596 0.453 -2.485 1.701 H12B YNC 83 YNC H13 H13 H 0 1 N N N 0.885 20.303 27.642 2.299 -5.057 -1.172 H13 YNC 84 YNC H13A H13A H 0 0 N N N -0.407 20.058 28.865 1.283 -3.686 -1.677 H13A YNC 85 YNC H13B H13B H 0 0 N N N -0.799 20.811 27.282 2.907 -3.392 -1.010 H13B YNC 86 YNC HO13 HO13 H 0 0 N N N 0.926 24.888 26.925 -0.628 -4.027 2.125 HO13 YNC 87 YNC H14 H14 H 0 1 N N N -0.012 22.749 26.620 0.696 -5.972 0.424 H14 YNC 88 YNC HO14 HO14 H 0 0 N N N -1.707 25.825 27.271 4.041 -2.159 3.945 HO14 YNC 89 YNC HO15 HO15 H 0 0 N N N -7.007 24.212 27.992 7.337 -0.568 3.675 HO15 YNC 90 YNC H16 H16 H 0 1 N N N 4.498 23.196 25.703 -2.599 -3.041 -1.636 H16 YNC 91 YNC H16A H16A H 0 0 N N N 5.063 24.146 27.120 -3.218 -4.710 -1.647 H16A YNC 92 YNC H17 H17 H 0 1 N N N 4.476 21.120 27.057 -4.642 -4.194 0.315 H17 YNC 93 YNC H17A H17A H 0 0 N N N 6.095 21.891 27.159 -4.024 -2.526 0.326 H17A YNC 94 YNC H19 H19 H 0 1 N N N 4.267 21.500 31.506 -7.121 -1.359 -2.535 H19 YNC 95 YNC H19A H19A H 0 0 N N N 3.923 19.761 31.218 -7.739 -3.028 -2.546 H19A YNC 96 YNC H20 H20 H 0 1 N N N 6.707 21.071 31.391 -8.545 -0.844 -0.572 H20 YNC 97 YNC H20A H20A H 0 0 N N N 6.409 19.346 30.989 -9.164 -2.513 -0.583 H20A YNC 98 YNC H22 H22 H 0 1 N N N 5.089 16.438 34.631 -12.422 0.607 -2.581 H22 YNC 99 YNC H22A H22A H 0 0 N N N 4.944 18.017 35.475 -13.040 -1.062 -2.592 H22A YNC 100 YNC H23 H23 H 0 1 N N N 2.816 18.474 34.039 -13.751 -0.815 -0.229 H23 YNC 101 YNC H23A H23A H 0 0 N N N 2.916 16.772 33.472 -13.132 0.854 -0.218 H23A YNC 102 YNC H24 H24 H 0 1 N N N 2.791 16.043 35.852 -14.709 1.451 -2.036 H24 YNC 103 YNC H24A H24A H 0 0 N N N 2.507 17.757 36.310 -15.328 -0.218 -2.047 H24A YNC 104 YNC H25 H25 H 0 1 N N N 0.582 17.731 34.607 -16.039 0.030 0.315 H25 YNC 105 YNC H25A H25A H 0 0 N N N 0.779 15.946 34.571 -15.420 1.699 0.326 H25A YNC 106 YNC H26 H26 H 0 1 N N N 0.267 17.494 37.154 -16.997 2.295 -1.492 H26 YNC 107 YNC H26A H26A H 0 0 N N N -1.054 16.857 36.117 -17.615 0.626 -1.503 H26A YNC 108 YNC H27 H27 H 0 1 N N N -0.018 14.615 36.228 -18.326 0.874 0.860 H27 YNC 109 YNC H27A H27A H 0 0 N N N 1.235 15.273 37.334 -17.708 2.543 0.871 H27A YNC 110 YNC H28 H28 H 0 1 N N N -0.491 15.762 39.025 -19.284 3.140 -0.947 H28 YNC 111 YNC H28A H28A H 0 0 N N N -1.767 15.157 37.915 -19.903 1.471 -0.959 H28A YNC 112 YNC H29 H29 H 0 1 N N N 0.565 13.316 38.600 -20.614 1.719 1.404 H29 YNC 113 YNC H29A H29A H 0 0 N N N -0.732 13.558 39.819 -19.995 3.388 1.415 H29A YNC 114 YNC H30 H30 H 0 1 N N N -2.444 12.970 38.036 -21.572 3.984 -0.403 H30 YNC 115 YNC H30A H30A H 0 0 N N N -1.092 12.601 36.913 -22.191 2.315 -0.414 H30A YNC 116 YNC H31 H31 H 0 1 N N N -1.843 10.511 37.820 -22.901 2.563 1.949 H31 YNC 117 YNC H31A H31A H 0 0 N N N -0.282 10.897 38.622 -22.283 4.232 1.959 H31A YNC 118 YNC H32 H32 H 0 1 N N N -1.489 11.786 40.588 -23.860 4.828 0.141 H32 YNC 119 YNC H32A H32A H 0 0 N N N -3.063 11.467 39.784 -24.478 3.159 0.130 H32A YNC 120 YNC H34 H34 H 0 1 N N N -2.108 7.713 41.526 -26.373 4.789 3.490 H34 YNC 121 # 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 YNC N C SING N N 1 YNC C3 C DOUB Y N 2 YNC C N1 SING Y N 3 YNC N HN SING N N 4 YNC N HNA SING N N 5 YNC C6 O SING N N 6 YNC O HO SING N N 7 YNC O1 P SING N N 8 YNC O3 P DOUB N N 9 YNC P O2 SING N N 10 YNC P O4 SING N N 11 YNC C20 S SING N N 12 YNC C21 S SING N N 13 YNC N1 C1 DOUB Y N 14 YNC N2 C1 SING Y N 15 YNC C1 H1 SING N N 16 YNC C7 O1 SING N N 17 YNC O6 P1 DOUB N N 18 YNC O15 P1 SING N N 19 YNC O7 P1 SING N N 20 YNC P1 O5 SING N N 21 YNC C3 C2 SING Y N 22 YNC N4 C2 SING Y N 23 YNC C2 N2 DOUB Y N 24 YNC O2 HO2 SING N N 25 YNC O8 P2 DOUB N N 26 YNC P2 O14 SING N N 27 YNC P2 O9 SING N N 28 YNC P2 O7 SING N N 29 YNC N3 C3 SING Y N 30 YNC N3 C4 DOUB Y N 31 YNC C4 N4 SING Y N 32 YNC C4 H4 SING N N 33 YNC N4 C5 SING N N 34 YNC O4 HO4 SING N N 35 YNC O16 C5 SING N N 36 YNC C5 C6 SING N N 37 YNC C5 H5 SING N N 38 YNC C16 N5 SING N N 39 YNC C15 N5 SING N N 40 YNC N5 HN5 SING N N 41 YNC O5 C9 SING N N 42 YNC C7 C6 SING N N 43 YNC C6 H6 SING N N 44 YNC C18 N6 SING N N 45 YNC N6 C19 SING N N 46 YNC N6 HN6 SING N N 47 YNC C8 C7 SING N N 48 YNC C7 H7 SING N N 49 YNC C9 C8 SING N N 50 YNC C8 O16 SING N N 51 YNC C8 H8 SING N N 52 YNC C9 H9 SING N N 53 YNC C9 H9A SING N N 54 YNC O9 C10 SING N N 55 YNC C11 C10 SING N N 56 YNC C10 H10 SING N N 57 YNC C10 H10A SING N N 58 YNC O10 C21 DOUB N N 59 YNC C14 C11 SING N N 60 YNC C13 C11 SING N N 61 YNC C11 C12 SING N N 62 YNC C18 O11 DOUB N N 63 YNC C12 H12 SING N N 64 YNC C12 H12A SING N N 65 YNC C12 H12B SING N N 66 YNC O12 C15 DOUB N N 67 YNC C13 H13 SING N N 68 YNC C13 H13A SING N N 69 YNC C13 H13B SING N N 70 YNC C14 O13 SING N N 71 YNC O13 HO13 SING N N 72 YNC C15 C14 SING N N 73 YNC C14 H14 SING N N 74 YNC O14 HO14 SING N N 75 YNC O15 HO15 SING N N 76 YNC C16 C17 SING N N 77 YNC C16 H16 SING N N 78 YNC C16 H16A SING N N 79 YNC C17 C18 SING N N 80 YNC C17 H17 SING N N 81 YNC C17 H17A SING N N 82 YNC C19 C20 SING N N 83 YNC C19 H19 SING N N 84 YNC C19 H19A SING N N 85 YNC C20 H20 SING N N 86 YNC C20 H20A SING N N 87 YNC C21 C22 SING N N 88 YNC C23 C22 SING N N 89 YNC C22 H22 SING N N 90 YNC C22 H22A SING N N 91 YNC C23 C24 SING N N 92 YNC C23 H23 SING N N 93 YNC C23 H23A SING N N 94 YNC C25 C24 SING N N 95 YNC C24 H24 SING N N 96 YNC C24 H24A SING N N 97 YNC C25 C26 SING N N 98 YNC C25 H25 SING N N 99 YNC C25 H25A SING N N 100 YNC C26 C27 SING N N 101 YNC C26 H26 SING N N 102 YNC C26 H26A SING N N 103 YNC C27 C28 SING N N 104 YNC C27 H27 SING N N 105 YNC C27 H27A SING N N 106 YNC C28 C29 SING N N 107 YNC C28 H28 SING N N 108 YNC C28 H28A SING N N 109 YNC C30 C29 SING N N 110 YNC C29 H29 SING N N 111 YNC C29 H29A SING N N 112 YNC C30 C31 SING N N 113 YNC C30 H30 SING N N 114 YNC C30 H30A SING N N 115 YNC C31 C32 SING N N 116 YNC C31 H31 SING N N 117 YNC C31 H31A SING N N 118 YNC C32 C33 SING N N 119 YNC C32 H32 SING N N 120 YNC C32 H32A SING N N 121 YNC C33 C34 TRIP N N 122 YNC C34 H34 SING N N 123 # 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 YNC SMILES ACDLabs 12.01 "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)CCCCCCCCCCCC#C" YNC InChI InChI 1.03 ;InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h1,22-24,28-30,34,45-46H,5-21H2,2-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t24-,28-,29-,30+,34-/m1/s1 ; YNC InChIKey InChI 1.03 YPDKCQHYDROOAS-QSGBVPJFSA-N YNC SMILES_CANONICAL CACTVS 3.385 "CC(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@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCC#C" YNC SMILES CACTVS 3.385 "CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCC#C" YNC SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCC#C)O" YNC SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCC#C)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 YNC "SYSTEMATIC NAME" ACDLabs 12.01 ;S-{(3R,5S,9R)-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} tetradec-13-ynethioate (non-preferred name) ; YNC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "S-[2-[3-[[(2R)-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] tetradec-13-ynethioate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site YNC "Create component" 2012-10-13 EBI YNC "Initial release" 2014-01-15 RCSB YNC "Modify descriptor" 2014-09-05 RCSB #