data_SPF # _chem_comp.id SPF _chem_comp.name "SINAPOYL COENZYME A" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H44 N7 O20 P3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-03-30 _chem_comp.pdbx_modified_date 2011-06-04 _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 971.713 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SPF _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 Y _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 SPF N1A AN1 N 0 1 Y N N 31.964 59.446 40.370 -10.033 7.553 -1.304 N1A SPF 1 SPF C2A AC2 C 0 1 Y N N 33.145 59.163 39.699 -10.355 7.014 -0.142 C2A SPF 2 SPF N3A AN3 N 0 1 Y N N 33.445 58.073 39.006 -9.977 5.801 0.203 N3A SPF 3 SPF C4A AC4 C 0 1 Y N N 32.375 57.161 39.043 -9.248 5.058 -0.623 C4A SPF 4 SPF C5A AC5 C 0 1 Y N N 31.130 57.307 39.664 -8.874 5.589 -1.869 C5A SPF 5 SPF C6A AC6 C 0 1 Y N N 30.908 58.526 40.391 -9.302 6.888 -2.192 C6A SPF 6 SPF N6A AN6 N 0 1 N N N 29.756 58.797 41.060 -8.970 7.460 -3.408 N6A SPF 7 SPF N7A AN7 N 0 1 Y N N 30.313 56.190 39.478 -8.141 4.642 -2.502 N7A SPF 8 SPF C8A AC8 C 0 1 Y N N 31.099 55.381 38.718 -8.038 3.592 -1.740 C8A SPF 9 SPF N9A AN9 N 0 1 Y N N 32.357 55.895 38.409 -8.702 3.801 -0.568 N9A SPF 10 SPF C1B AC1* C 0 1 N N R 33.449 55.308 37.623 -8.816 2.854 0.544 C1B SPF 11 SPF C2B AC2* C 0 1 N N S 34.903 55.175 37.858 -10.075 1.965 0.381 C2B SPF 12 SPF O2B AO2* O 0 1 N N N 35.030 55.757 39.093 -10.292 1.634 -0.992 O2B SPF 13 SPF C3B AC3* C 0 1 N N S 35.094 53.677 37.469 -9.693 0.706 1.203 C3B SPF 14 SPF O3B AO3* O 0 1 N N N 36.505 53.376 36.843 -10.261 0.772 2.512 O3B SPF 15 SPF P3B AP3* P 0 1 N N N 36.857 53.817 35.285 -11.193 -0.529 2.682 P3B SPF 16 SPF O7A AO7 O 0 1 N N N 35.961 54.554 34.361 -11.764 -0.589 4.186 O7A SPF 17 SPF O8A AO8 O 0 1 N N N 38.282 53.864 34.884 -12.422 -0.448 1.645 O8A SPF 18 SPF O9A AO9 O 0 1 N N N 37.097 55.150 36.143 -10.396 -1.746 2.408 O9A SPF 19 SPF C4B AC4* C 0 1 N N R 33.982 53.251 36.396 -8.154 0.757 1.270 C4B SPF 20 SPF O4B AO4* O 0 1 N N N 32.925 53.978 37.181 -7.728 1.905 0.517 O4B SPF 21 SPF C5B AC5* C 0 1 N N N 33.585 51.739 36.439 -7.564 -0.515 0.658 C5B SPF 22 SPF O5B AO5* O 0 1 N N N 34.288 50.928 37.471 -6.145 -0.509 0.824 O5B SPF 23 SPF P1A AP1 P 0 1 N N S 33.590 50.159 38.670 -5.593 -1.869 0.160 P1A SPF 24 SPF O1A AO1 O 0 1 N N N 34.281 49.412 39.762 -6.147 -3.133 0.989 O1A SPF 25 SPF O2A AO2 O 0 1 N N N 32.164 49.704 38.413 -6.058 -1.957 -1.242 O2A SPF 26 SPF O3A AO3 O 0 1 N N N 34.085 48.966 37.708 -3.984 -1.868 0.194 O3A SPF 27 SPF P2A AP2 P 0 1 N N S 35.053 47.687 37.562 -3.495 -2.930 -0.912 P2A SPF 28 SPF O4A AO4 O 0 1 N N N 35.866 47.402 38.738 -3.562 -2.255 -2.372 O4A SPF 29 SPF O5A AO5 O 0 1 N N N 35.987 47.960 36.426 -4.375 -4.119 -0.877 O5A SPF 30 SPF O6A AO6 O 0 1 N N N 34.250 46.486 37.146 -1.980 -3.375 -0.596 O6A SPF 31 SPF CBP PC11 C 0 1 N N N 33.392 44.534 38.398 -1.257 -5.771 -0.976 CBP SPF 32 SPF CCP PC12 C 0 1 N N R 33.234 46.039 38.087 -1.646 -4.400 -1.534 CCP SPF 33 SPF CDP PC13 C 0 1 N N N 33.837 43.155 37.888 -1.677 -7.005 -1.778 CDP SPF 34 SPF CEP PC14 C 0 1 N N N 32.280 44.181 39.435 -1.257 -5.941 0.544 CEP SPF 35 SPF CAP PC10 C 0 1 N N R 32.314 44.533 37.058 -0.188 -4.862 -1.586 CAP SPF 36 SPF OAP PO10 O 0 1 N N N 31.640 45.765 36.566 0.342 -5.231 -2.861 OAP SPF 37 SPF C9P PC9 C 0 1 N N N 31.896 43.357 36.056 0.785 -4.203 -0.643 C9P SPF 38 SPF O9P PO9 O 0 1 N N N 32.644 43.036 35.081 0.474 -4.012 0.513 O9P SPF 39 SPF N8P PN8 N 0 1 N N N 30.697 42.815 36.372 2.001 -3.825 -1.086 N8P SPF 40 SPF C7P PC7 C 0 1 N N N 30.259 41.678 35.416 2.947 -3.184 -0.169 C7P SPF 41 SPF C6P PC6 C 0 1 N N N 29.091 42.144 34.565 4.241 -2.859 -0.917 C6P SPF 42 SPF C5P PC5 C 0 1 N N N 29.544 42.933 33.361 5.214 -2.199 0.025 C5P SPF 43 SPF O5P PO5 O 0 1 N N N 28.632 43.053 32.548 4.904 -2.009 1.182 O5P SPF 44 SPF N4P PN4 N 0 1 N N N 30.770 43.465 33.147 6.430 -1.822 -0.417 N4P SPF 45 SPF C3P PC3 C 0 1 N N N 30.876 44.211 31.799 7.376 -1.181 0.500 C3P SPF 46 SPF C2P PC2 C 0 1 N N N 31.460 45.649 31.899 8.671 -0.855 -0.248 C2P SPF 47 SPF S1P PS1 S 0 1 N N N 31.474 46.355 30.249 9.839 -0.063 0.884 S1P SPF 48 SPF C1 C1 C 0 1 Y N N 29.784 45.043 22.880 17.012 2.872 0.868 C1 SPF 49 SPF C2 C2 C 0 1 Y N N 31.050 45.361 23.395 16.922 2.474 -0.464 C2 SPF 50 SPF C3 C3 C 0 1 Y N N 31.250 45.596 24.771 15.768 1.873 -0.930 C3 SPF 51 SPF C4 C4 C 0 1 Y N N 30.188 45.517 25.700 14.689 1.668 -0.064 C4 SPF 52 SPF C5 C5 C 0 1 Y N N 28.916 45.188 25.159 14.781 2.073 1.272 C5 SPF 53 SPF C6 C6 C 0 1 Y N N 28.670 44.941 23.765 15.938 2.674 1.732 C6 SPF 54 SPF C7 C7 C 0 1 N N N 30.504 45.797 27.110 13.460 1.028 -0.556 C7 SPF 55 SPF C8 C8 C 0 1 N N N 29.587 45.788 28.119 12.420 0.831 0.281 C8 SPF 56 SPF C9 C9 C 0 1 N N N 29.866 46.031 29.560 11.198 0.194 -0.209 C9 SPF 57 SPF O10 O10 O 0 1 N N N 28.901 45.995 30.314 11.119 -0.159 -1.372 O10 SPF 58 SPF O11 O11 O 0 1 N N N 32.061 45.422 22.455 17.972 2.674 -1.305 O11 SPF 59 SPF C11 C11 C 0 1 N N N 32.169 45.246 21.090 17.581 2.162 -2.581 C11 SPF 60 SPF O12 O12 O 0 1 N N N 29.629 44.825 21.547 18.148 3.463 1.323 O12 SPF 61 SPF O13 O13 O 0 1 N N N 27.431 44.621 23.243 16.029 3.068 3.030 O13 SPF 62 SPF C13 C13 C 0 1 N N N 27.181 44.090 21.972 14.788 2.729 3.653 C13 SPF 63 SPF H3 H3 H 0 1 N N N 33.958 59.908 39.719 -10.951 7.590 0.551 H3 SPF 64 SPF HN61 1HN6 H 0 0 N N N 29.394 59.687 40.719 -8.436 6.965 -4.048 HN61 SPF 65 SPF HN62 2HN6 H 0 0 N N N 28.987 58.127 41.075 -9.271 8.358 -3.619 HN62 SPF 66 SPF H2 H2 H 0 1 N N N 30.746 54.392 38.381 -7.506 2.689 -1.999 H2 SPF 67 SPF "H1'" H1* H 0 1 N N N 33.623 56.215 36.998 -8.841 3.383 1.497 "H1'" SPF 68 SPF "H2'" H2* H 0 1 N N N 35.746 55.665 37.318 -10.953 2.453 0.805 "H2'" SPF 69 SPF H1 H1 H 0 1 N N N 35.964 55.672 39.244 -10.434 2.468 -1.461 H1 SPF 70 SPF "H3'" H3* H 0 1 N N N 35.000 53.095 38.415 -10.022 -0.198 0.691 "H3'" SPF 71 SPF HO7 HO7 H 0 1 N N N 36.163 54.807 33.468 -12.315 -1.381 4.245 HO7 SPF 72 SPF HO9 HO9 H 0 1 N N N 37.299 55.403 35.250 ? ? ? HO9 SPF 73 SPF "H4'" H4* H 0 1 N N N 34.214 53.443 35.322 -7.832 0.853 2.307 "H4'" SPF 74 SPF "H5'1" 1H5* H 0 0 N N N 33.719 51.279 35.432 -7.806 -0.553 -0.404 "H5'1" SPF 75 SPF "H5'2" 2H5* H 0 0 N N N 32.481 51.636 36.556 -7.985 -1.388 1.158 "H5'2" SPF 76 SPF HO1 HO1 H 0 1 N N N 33.863 48.951 40.480 -5.822 -3.037 1.895 HO1 SPF 77 SPF HO4 HO4 H 0 1 N N N 36.437 46.648 38.652 -2.975 -1.486 -2.352 HO4 SPF 78 SPF H12 H12 H 0 1 N N N 33.008 46.944 38.699 -2.200 -4.377 -2.472 H12 SPF 79 SPF H11 1H1 H 0 1 N N N 34.882 43.395 37.582 -2.080 -6.692 -2.741 H11 SPF 80 SPF H12X 2H1 H 0 0 N N N 33.951 42.069 38.113 -0.811 -7.647 -1.938 H12X SPF 81 SPF H13 3H1 H 0 1 N N N 33.227 43.092 36.957 -2.440 -7.555 -1.226 H13 SPF 82 SPF H141 1H14 H 0 0 N N N 31.255 44.458 39.096 -2.066 -6.610 0.835 H141 SPF 83 SPF H142 2H14 H 0 0 N N N 32.394 43.095 39.660 -0.304 -6.364 0.862 H142 SPF 84 SPF H143 3H14 H 0 0 N N N 32.302 44.826 40.345 -1.400 -4.970 1.018 H143 SPF 85 SPF H10 H10 H 0 1 N N N 31.045 45.764 35.826 0.995 -4.558 -3.097 H10 SPF 86 SPF HN8 HN8 H 0 1 N N N 30.211 43.195 37.184 2.249 -3.978 -2.011 HN8 SPF 87 SPF H71 1H7 H 0 1 N N N 30.029 40.735 35.964 3.166 -3.860 0.658 H71 SPF 88 SPF H72 2H7 H 0 1 N N N 31.106 41.302 34.796 2.510 -2.264 0.219 H72 SPF 89 SPF H61 1H6 H 0 1 N N N 28.354 42.721 35.172 4.022 -2.183 -1.745 H61 SPF 90 SPF H62 2H6 H 0 1 N N N 28.442 41.288 34.266 4.678 -3.779 -1.305 H62 SPF 91 SPF HN4 HN4 H 0 1 N N N 31.480 43.329 33.866 6.679 -1.974 -1.342 HN4 SPF 92 SPF H31 1H3 H 0 1 N N N 29.885 44.230 31.288 7.595 -1.856 1.327 H31 SPF 93 SPF H32 2H3 H 0 1 N N N 31.459 43.606 31.066 6.940 -0.260 0.888 H32 SPF 94 SPF H21 1H2 H 0 1 N N N 32.461 45.675 32.389 8.452 -0.180 -1.076 H21 SPF 95 SPF H22 2H2 H 0 1 N N N 30.917 46.285 32.636 9.107 -1.775 -0.636 H22 SPF 96 SPF H4 H4 H 0 1 N N N 32.262 45.848 25.130 15.700 1.562 -1.962 H4 SPF 97 SPF H5 H5 H 0 1 N N N 28.069 45.120 25.863 13.950 1.917 1.944 H5 SPF 98 SPF H7 H7 H 0 1 N N N 31.528 46.037 27.443 13.390 0.715 -1.587 H7 SPF 99 SPF H8 H8 H 0 1 N N N 28.569 45.574 27.751 12.490 1.144 1.312 H8 SPF 100 SPF H111 1H11 H 0 0 N N N 31.407 45.952 20.685 18.396 2.300 -3.292 H111 SPF 101 SPF H112 2H11 H 0 0 N N N 32.985 45.295 20.332 17.353 1.100 -2.492 H112 SPF 102 SPF H113 3H11 H 0 0 N N N 31.742 44.228 20.934 16.698 2.696 -2.932 H113 SPF 103 SPF H6 H6 H 0 1 N N N 28.772 44.610 21.198 18.721 2.755 1.649 H6 SPF 104 SPF H131 1H13 H 0 0 N N N 27.803 43.169 21.890 14.814 3.028 4.701 H131 SPF 105 SPF H132 2H13 H 0 0 N N N 26.181 43.832 21.551 13.974 3.249 3.147 H132 SPF 106 SPF H133 3H13 H 0 0 N N N 27.658 44.785 21.243 14.630 1.653 3.585 H133 SPF 107 # 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 SPF N1A C2A DOUB Y N 1 SPF N1A C6A SING Y N 2 SPF C2A N3A SING Y N 3 SPF C2A H3 SING N N 4 SPF N3A C4A DOUB Y N 5 SPF C4A C5A SING Y N 6 SPF C4A N9A SING Y N 7 SPF C5A C6A DOUB Y N 8 SPF C5A N7A SING Y N 9 SPF C6A N6A SING N N 10 SPF N6A HN61 SING N N 11 SPF N6A HN62 SING N N 12 SPF N7A C8A DOUB Y N 13 SPF C8A N9A SING Y N 14 SPF C8A H2 SING N N 15 SPF N9A C1B SING N N 16 SPF C1B C2B SING N N 17 SPF C1B O4B SING N N 18 SPF C1B "H1'" SING N N 19 SPF C2B O2B SING N N 20 SPF C2B C3B SING N N 21 SPF C2B "H2'" SING N N 22 SPF O2B H1 SING N N 23 SPF C3B O3B SING N N 24 SPF C3B C4B SING N N 25 SPF C3B "H3'" SING N N 26 SPF O3B P3B SING N N 27 SPF P3B O7A SING N N 28 SPF P3B O8A DOUB N N 29 SPF P3B O9A SING N N 30 SPF O7A HO7 SING N N 31 SPF O9A HO9 SING N N 32 SPF C4B O4B SING N N 33 SPF C4B C5B SING N N 34 SPF C4B "H4'" SING N N 35 SPF C5B O5B SING N N 36 SPF C5B "H5'1" SING N N 37 SPF C5B "H5'2" SING N N 38 SPF O5B P1A SING N N 39 SPF P1A O1A SING N N 40 SPF P1A O2A DOUB N N 41 SPF P1A O3A SING N N 42 SPF O1A HO1 SING N N 43 SPF O3A P2A SING N N 44 SPF P2A O4A SING N N 45 SPF P2A O5A DOUB N N 46 SPF P2A O6A SING N N 47 SPF O4A HO4 SING N N 48 SPF O6A CCP SING N N 49 SPF CBP CCP SING N N 50 SPF CBP CDP SING N N 51 SPF CBP CEP SING N N 52 SPF CBP CAP SING N N 53 SPF CCP CAP SING N N 54 SPF CCP H12 SING N N 55 SPF CDP H11 SING N N 56 SPF CDP H12X SING N N 57 SPF CDP H13 SING N N 58 SPF CEP H141 SING N N 59 SPF CEP H142 SING N N 60 SPF CEP H143 SING N N 61 SPF CAP OAP SING N N 62 SPF CAP C9P SING N N 63 SPF OAP H10 SING N N 64 SPF C9P O9P DOUB N N 65 SPF C9P N8P SING N N 66 SPF N8P C7P SING N N 67 SPF N8P HN8 SING N N 68 SPF C7P C6P SING N N 69 SPF C7P H71 SING N N 70 SPF C7P H72 SING N N 71 SPF C6P C5P SING N N 72 SPF C6P H61 SING N N 73 SPF C6P H62 SING N N 74 SPF C5P O5P DOUB N N 75 SPF C5P N4P SING N N 76 SPF N4P C3P SING N N 77 SPF N4P HN4 SING N N 78 SPF C3P C2P SING N N 79 SPF C3P H31 SING N N 80 SPF C3P H32 SING N N 81 SPF C2P S1P SING N N 82 SPF C2P H21 SING N N 83 SPF C2P H22 SING N N 84 SPF S1P C9 SING N N 85 SPF C1 C2 DOUB Y N 86 SPF C1 C6 SING Y N 87 SPF C1 O12 SING N N 88 SPF C2 C3 SING Y N 89 SPF C2 O11 SING N N 90 SPF C3 C4 DOUB Y N 91 SPF C3 H4 SING N N 92 SPF C4 C5 SING Y N 93 SPF C4 C7 SING N N 94 SPF C5 C6 DOUB Y N 95 SPF C5 H5 SING N N 96 SPF C6 O13 SING N N 97 SPF C7 C8 DOUB N E 98 SPF C7 H7 SING N N 99 SPF C8 C9 SING N N 100 SPF C8 H8 SING N N 101 SPF C9 O10 DOUB N N 102 SPF O11 C11 SING N N 103 SPF C11 H111 SING N N 104 SPF C11 H112 SING N N 105 SPF C11 H113 SING N N 106 SPF O12 H6 SING N N 107 SPF O13 C13 SING N N 108 SPF C13 H131 SING N N 109 SPF C13 H132 SING N N 110 SPF C13 H133 SING N N 111 # 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 SPF SMILES ACDLabs 10.04 "O=C(SCCNC(=O)CCNC(=O)C4(O)C(C)(C)C4OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)\C=C\c5cc(OC)c(O)c(OC)c5" SPF SMILES_CANONICAL CACTVS 3.341 "COc1cc(\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@]2(O)[C@H](O[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@@H](O)[C@@H]3O[P](O)(O)=O)n4cnc5c(N)ncnc45)C2(C)C)cc(OC)c1O" SPF SMILES CACTVS 3.341 "COc1cc(C=CC(=O)SCCNC(=O)CCNC(=O)[C]2(O)[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O[P](O)(O)=O)n4cnc5c(N)ncnc45)C2(C)C)cc(OC)c1O" SPF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1([C@H](C1(C(=O)NCCC(=O)NCCSC(=O)\C=C\c2cc(c(c(c2)OC)O)OC)O)O[P@](=O)(O)O[P@](=O)(O)OC[C@@H]3[C@H]([C@@H]([C@@H](O3)n4cnc5c4ncnc5N)O)OP(=O)(O)O)C" SPF SMILES "OpenEye OEToolkits" 1.5.0 "CC1(C(C1(C(=O)NCCC(=O)NCCSC(=O)C=Cc2cc(c(c(c2)OC)O)OC)O)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)OP(=O)(O)O)C" SPF InChI InChI 1.03 ;InChI=1S/C32H44N7O20P3S/c1-31(2)29(32(31,45)30(44)35-8-7-20(40)34-9-10-63-21(41)6-5-16-11-17(53-3)23(42)18(12-16)54-4)58-62(51,52)59-61(49,50)55-13-19-25(57-60(46,47)48)24(43)28(56-19)39-15-38-22-26(33)36-14-37-27(22)39/h5-6,11-12,14-15,19,24-25,28-29,42-43,45H,7-10,13H2,1-4H3,(H,34,40)(H,35,44)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/b6-5+/t19-,24+,25-,28-,29-,32?/m1/s1 ; SPF InChIKey InChI 1.03 HJGDVDUGXUSOGA-ADTMLPBESA-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 SPF "SYSTEMATIC NAME" ACDLabs 10.04 ;S-(2-{[3-({[(1R,3R)-3-{[(S)-{[(S)-{[(2R,3S,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-1-hydroxy-2,2-dimethylcyclopropyl]carbonyl}amino)propanoyl]amino}ethyl) (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enethioate (non-preferred name) ; SPF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 ;S-[2-[3-[[(3R)-3-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-1-hydroxy-2,2-dimethyl-cyclopropyl]carbonylamino]propanoylamino]ethyl] (E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enethioate ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SPF "Create component" 2004-03-30 RCSB SPF "Modify descriptor" 2011-06-04 RCSB #