data_SFC # _chem_comp.id SFC _chem_comp.name "(S)-IBUPROFENOYL-COENZYME A" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAC _chem_comp.formula "C34 H53 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-[4-(2-METHYLPROPYL)PHENYL] PROPANOYL)-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 1 _chem_comp.pdbx_initial_date 2006-03-23 _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 956.808 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SFC _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 SFC O7A AO7 O 0 1 N N N 65.371 10.664 31.901 -11.405 5.429 0.252 O7A SFC 1 SFC P3B AP3* P 0 1 N N N 63.950 11.192 32.035 -10.905 3.970 0.714 P3B SFC 2 SFC O9A AO9 O 0 1 N N N 63.488 11.974 30.824 -12.099 3.212 1.484 O9A SFC 3 SFC O8A AO8 O 0 1 N N N 62.936 10.203 32.561 -9.745 4.111 1.622 O8A SFC 4 SFC O3B AO3* O 0 1 N N N 64.014 12.346 33.159 -10.474 3.116 -0.580 O3B SFC 5 SFC C3B AC3* C 0 1 N N S 64.501 12.089 34.471 -9.932 1.884 -0.100 C3B SFC 6 SFC C2B AC2* C 0 1 N N R 65.754 12.908 34.782 -10.729 0.681 -0.670 C2B SFC 7 SFC O2B AO2* O 0 1 N N N 66.494 13.258 33.602 -12.023 1.093 -1.115 O2B SFC 8 SFC C1B AC1* C 0 1 N N R 65.187 14.129 35.485 -9.846 0.244 -1.867 C1B SFC 9 SFC N9A AN9 N 1 1 Y N N 66.058 14.738 36.536 -10.074 -1.166 -2.192 N9A SFC 10 SFC C4A AC4 C 0 1 Y N N 66.733 15.890 36.407 -11.007 -1.623 -3.049 C4A SFC 11 SFC C5A AC5 C 0 1 Y N N 67.386 16.143 37.605 -10.887 -3.022 -3.073 C5A SFC 12 SFC C6A AC6 C 0 1 Y N N 68.227 17.384 37.700 -11.746 -3.753 -3.895 C6A SFC 13 SFC N6A AN6 N 0 1 N N N 68.903 17.720 38.831 -11.670 -5.135 -3.948 N6A SFC 14 SFC N1A AN1 N 0 1 Y N N 68.305 18.193 36.614 -12.641 -3.092 -4.625 N1A SFC 15 SFC C2A AC2 C 0 1 Y N N 67.636 17.882 35.488 -12.720 -1.775 -4.579 C2A SFC 16 SFC N3A AN3 N 0 1 Y N N 66.877 16.771 35.378 -11.932 -1.045 -3.821 N3A SFC 17 SFC N7A AN7 N 0 1 Y N N 67.076 15.129 38.448 -9.866 -3.333 -2.200 N7A SFC 18 SFC C8A AC8 C 0 1 Y N N 66.257 14.279 37.783 -9.406 -2.168 -1.691 C8A SFC 19 SFC O4B AO4* O 0 1 N N N 63.923 13.726 36.053 -8.501 0.444 -1.384 O4B SFC 20 SFC C4B AC4* C 0 1 N N R 63.426 12.530 35.450 -8.502 1.671 -0.634 C4B SFC 21 SFC C5B AC5* C 0 1 N N N 63.149 11.476 36.521 -7.520 1.567 0.535 C5B SFC 22 SFC O5B AO5* O 0 1 N N N 62.571 10.296 35.946 -6.186 1.480 0.030 O5B SFC 23 SFC P1A AP1 P 0 1 N N S 61.511 9.342 36.731 -5.212 1.374 1.307 P1A SFC 24 SFC O1A AO1 O 0 1 N N N 61.002 8.350 35.708 -5.292 2.738 2.158 O1A SFC 25 SFC O2A AO2 O 0 1 N N N 62.182 8.839 37.982 -5.633 0.237 2.156 O2A SFC 26 SFC O3A AO3 O 0 1 N N N 60.328 10.377 37.177 -3.699 1.140 0.810 O3A SFC 27 SFC P2A AP2 P 0 1 N N R 58.730 10.332 36.837 -2.888 0.524 2.057 P2A SFC 28 SFC O4A AO4 O 0 1 N N N 58.127 11.631 37.327 -2.591 1.687 3.130 O4A SFC 29 SFC O5A AO5 O 0 1 N N N 58.519 9.956 35.382 -3.697 -0.540 2.694 O5A SFC 30 SFC O6A AO6 O 0 1 N N N 58.156 9.135 37.761 -1.496 -0.097 1.539 O6A SFC 31 SFC CCP PC12 C 0 1 N N N 57.946 9.279 39.171 -0.882 -0.728 2.664 CCP SFC 32 SFC CBP PC11 C 0 1 N N N 58.153 7.950 39.912 0.453 -1.342 2.238 CBP SFC 33 SFC CDP PC13 C 0 1 N N N 58.095 8.298 41.400 0.210 -2.380 1.140 CDP SFC 34 SFC CEP PC14 C 0 1 N N N 56.989 6.999 39.565 1.374 -0.243 1.705 CEP SFC 35 SFC CAP PC10 C 0 1 N N R 59.541 7.366 39.539 1.111 -2.019 3.442 CAP SFC 36 SFC OAP PO10 O 0 1 N N N 60.596 8.273 39.918 0.197 -2.949 4.024 OAP SFC 37 SFC C9P PC9 C 0 1 N N N 59.813 5.960 40.061 2.352 -2.747 2.994 C9P SFC 38 SFC O9P PO9 O 0 1 N N N 59.362 4.984 39.468 2.352 -3.958 2.923 O9P SFC 39 SFC N8P PN8 N 0 1 N N N 60.575 5.835 41.153 3.461 -2.053 2.670 N8P SFC 40 SFC C7P PC7 C 0 1 N N N 60.964 4.600 41.834 4.654 -2.758 2.194 C7P SFC 41 SFC C6P PC6 C 0 1 N N N 59.831 4.254 42.815 5.762 -1.745 1.900 C6P SFC 42 SFC C5P PC5 C 0 1 N N N 59.383 5.459 43.629 6.988 -2.471 1.410 C5P SFC 43 SFC O5P PO5 O 0 1 N N N 60.212 6.203 44.132 6.977 -3.679 1.306 O5P SFC 44 SFC N4P PN4 N 0 1 N N N 58.071 5.616 43.820 8.098 -1.777 1.086 N4P SFC 45 SFC C3P PC3 C 0 1 N N N 57.427 6.680 44.579 9.290 -2.482 0.610 C3P SFC 46 SFC C2P PC2 C 0 1 N N N 57.944 6.490 46.006 10.398 -1.469 0.316 C2P SFC 47 SFC S1P PS1 S 0 1 N N N 57.308 7.755 47.047 11.871 -2.340 -0.273 S1P SFC 48 SFC C1 C1 C 0 1 N N N 55.751 7.284 47.451 12.923 -1.012 -0.520 C1 SFC 49 SFC O1 O1 O 0 1 N N N 55.466 6.085 47.499 12.542 0.115 -0.287 O1 SFC 50 SFC C2 C2 C 0 1 N N S 54.687 8.320 47.720 14.324 -1.244 -1.026 C2 SFC 51 SFC C13 C13 C 0 1 N N N 53.589 7.781 48.647 14.265 -1.928 -2.394 C13 SFC 52 SFC C3 C3 C 0 1 Y N N 55.234 9.610 48.228 15.036 0.077 -1.156 C3 SFC 53 SFC C4 C4 C 0 1 Y N N 56.042 9.681 49.371 16.192 0.313 -0.435 C4 SFC 54 SFC C8 C8 C 0 1 Y N N 56.528 10.920 49.805 16.846 1.525 -0.554 C8 SFC 55 SFC C7 C7 C 0 1 Y N N 56.221 12.090 49.109 16.345 2.501 -1.396 C7 SFC 56 SFC C6 C6 C 0 1 Y N N 55.401 12.009 47.981 15.187 2.267 -2.113 C6 SFC 57 SFC C5 C5 C 0 1 Y N N 54.914 10.778 47.539 14.535 1.053 -1.997 C5 SFC 58 SFC C9 C9 C 0 1 N N N 56.711 13.448 49.602 17.058 3.822 -1.526 C9 SFC 59 SFC C10 C10 C 0 1 N N N 58.131 13.865 49.215 18.087 3.737 -2.656 C10 SFC 60 SFC C12 C12 C 0 1 N N N 58.152 15.372 48.937 17.364 3.533 -3.989 C12 SFC 61 SFC C11 C11 C 0 1 N N N 59.177 13.463 50.263 18.896 5.034 -2.707 C11 SFC 62 SFC HO7 HO7 H 0 1 N N N 65.583 10.554 30.982 -11.654 5.907 1.056 HO7 SFC 63 SFC HO8 HO8 H 0 1 N N N 63.136 9.995 33.466 ? ? ? HO8 SFC 64 SFC "H3'" H3* H 0 1 N N N 64.746 11.019 34.550 -9.939 1.864 0.989 "H3'" SFC 65 SFC "H2'" H2* H 0 1 N N N 66.486 12.355 35.389 -10.809 -0.118 0.066 "H2'" SFC 66 SFC H7 H7 H 0 1 N N N 65.899 13.335 32.866 -12.430 0.326 -1.541 H7 SFC 67 SFC "H1'" H1* H 0 1 N N N 65.092 14.928 34.735 -10.040 0.873 -2.736 "H1'" SFC 68 SFC HN61 1HN6 H 0 0 N N N 68.911 17.198 39.684 -11.014 -5.606 -3.411 HN61 SFC 69 SFC HN62 2HN6 H 0 0 N N N 69.391 18.577 38.666 -12.273 -5.633 -4.523 HN62 SFC 70 SFC H11 H11 H 0 1 N N N 67.709 18.547 34.640 -13.461 -1.278 -5.189 H11 SFC 71 SFC HN7 HN7 H 0 1 N N N 67.394 15.026 39.391 -9.539 -4.222 -1.989 HN7 SFC 72 SFC H9 H9 H 0 1 N N N 65.831 13.374 38.191 -8.603 -2.080 -0.975 H9 SFC 73 SFC "H4'" H4* H 0 1 N N N 62.471 12.686 34.927 -8.221 2.501 -1.282 "H4'" SFC 74 SFC "H5'1" 1H5* H 0 0 N N N 62.439 11.895 37.250 -7.746 0.676 1.121 "H5'1" SFC 75 SFC "H5'2" 2H5* H 0 0 N N N 64.096 11.207 37.011 -7.613 2.451 1.166 "H5'2" SFC 76 SFC HO1 HO1 H 0 1 N N N 60.895 8.785 34.870 -5.010 3.452 1.570 HO1 SFC 77 SFC HO4 HO4 H 0 1 N N N 58.001 11.587 38.268 -2.063 2.358 2.676 HO4 SFC 78 SFC H41 1H4 H 0 1 N N N 56.909 9.607 39.334 -1.537 -1.512 3.044 H41 SFC 79 SFC H42 2H4 H 0 1 N N N 58.662 10.017 39.562 -0.708 0.011 3.446 H42 SFC 80 SFC H11X 1H1 H 0 0 N N N 57.183 8.878 41.605 -0.446 -3.164 1.520 H11X SFC 81 SFC H12 2H1 H 0 1 N N N 58.979 8.894 41.672 -0.259 -1.899 0.282 H12 SFC 82 SFC H13 3H1 H 0 1 N N N 58.081 7.372 41.993 1.161 -2.818 0.837 H13 SFC 83 SFC H141 1H14 H 0 0 N N N 57.391 6.066 39.144 2.270 -0.694 1.280 H141 SFC 84 SFC H142 2H14 H 0 0 N N N 56.330 7.480 38.827 0.852 0.325 0.934 H142 SFC 85 SFC H143 3H14 H 0 0 N N N 56.416 6.773 40.476 1.654 0.424 2.520 H143 SFC 86 SFC H1 H1 H 0 1 N N N 59.521 7.259 38.444 1.381 -1.263 4.181 H1 SFC 87 SFC H3 H3 H 0 1 N N N 61.131 8.472 39.159 -0.015 -3.599 3.340 H3 SFC 88 SFC HN8 HN8 H 0 1 N N N 60.919 6.686 41.551 3.470 -1.087 2.753 HN8 SFC 89 SFC H71 1H7 H 0 1 N N N 61.918 4.729 42.366 4.412 -3.307 1.284 H71 SFC 90 SFC H72 2H7 H 0 1 N N N 61.099 3.788 41.105 4.993 -3.456 2.959 H72 SFC 91 SFC H61 1H6 H 0 1 N N N 60.211 3.495 43.515 6.004 -1.197 2.810 H61 SFC 92 SFC H62 2H6 H 0 1 N N N 58.971 3.882 42.239 5.422 -1.048 1.134 H62 SFC 93 SFC HN4 HN4 H 0 1 N N N 57.470 4.935 43.400 8.106 -0.810 1.169 HN4 SFC 94 SFC H31 1H3 H 0 1 N N N 56.330 6.631 44.521 9.048 -3.031 -0.300 H31 SFC 95 SFC H32 2H3 H 0 1 N N N 57.698 7.671 44.185 9.630 -3.180 1.375 H32 SFC 96 SFC H21 1H2 H 0 1 N N N 59.043 6.542 46.003 10.640 -0.920 1.226 H21 SFC 97 SFC H22 2H2 H 0 1 N N N 57.618 5.510 46.384 10.059 -0.771 -0.450 H22 SFC 98 SFC H2 H2 H 0 1 N N N 54.232 8.539 46.743 14.863 -1.881 -0.325 H2 SFC 99 SFC H131 1H13 H 0 0 N N N 53.234 6.811 48.269 13.725 -1.292 -3.095 H131 SFC 100 SFC H132 2H13 H 0 0 N N N 52.751 8.493 48.676 15.277 -2.096 -2.760 H132 SFC 101 SFC H133 3H13 H 0 0 N N N 53.995 7.652 49.661 13.749 -2.884 -2.300 H133 SFC 102 SFC H4 H4 H 0 1 N N N 56.289 8.782 49.916 16.583 -0.450 0.222 H4 SFC 103 SFC H8 H8 H 0 1 N N N 57.147 10.971 50.688 17.749 1.709 0.009 H8 SFC 104 SFC H6 H6 H 0 1 N N N 55.141 12.910 47.445 14.795 3.029 -2.770 H6 SFC 105 SFC H5 H5 H 0 1 N N N 54.287 10.731 46.661 13.633 0.869 -2.561 H5 SFC 106 SFC H91 1H9 H 0 1 N N N 56.725 13.367 50.699 17.565 4.055 -0.590 H91 SFC 107 SFC H92 2H9 H 0 1 N N N 56.030 14.205 49.185 16.334 4.605 -1.752 H92 SFC 108 SFC H10 H10 H 0 1 N N N 58.413 13.322 48.301 18.757 2.897 -2.474 H10 SFC 109 SFC H121 1H12 H 0 0 N N N 57.259 15.650 48.358 18.097 3.473 -4.794 H121 SFC 110 SFC H122 2H12 H 0 0 N N N 59.055 15.626 48.363 16.787 2.609 -3.953 H122 SFC 111 SFC H123 3H12 H 0 0 N N N 58.157 15.921 49.890 16.693 4.373 -4.171 H123 SFC 112 SFC H111 1H11 H 0 0 N N N 58.894 12.500 50.713 18.226 5.874 -2.889 H111 SFC 113 SFC H112 2H11 H 0 0 N N N 59.226 14.234 51.046 19.411 5.179 -1.758 H112 SFC 114 SFC H113 3H11 H 0 0 N N N 60.161 13.367 49.781 19.629 4.973 -3.512 H113 SFC 115 # # 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 SFC O7A P3B SING N N 1 SFC O7A HO7 SING N N 2 SFC P3B O9A DOUB N N 3 SFC P3B O8A SING N N 4 SFC P3B O3B SING N N 5 SFC O8A HO8 SING N N 6 SFC O3B C3B SING N N 7 SFC C3B C2B SING N N 8 SFC C3B C4B SING N N 9 SFC C3B "H3'" SING N N 10 SFC C2B O2B SING N N 11 SFC C2B C1B SING N N 12 SFC C2B "H2'" SING N N 13 SFC O2B H7 SING N N 14 SFC C1B N9A SING N N 15 SFC C1B O4B SING N N 16 SFC C1B "H1'" SING N N 17 SFC N9A C4A SING Y N 18 SFC N9A C8A DOUB Y N 19 SFC C4A C5A DOUB Y N 20 SFC C4A N3A SING Y N 21 SFC C5A C6A SING Y N 22 SFC C5A N7A SING Y N 23 SFC C6A N6A SING N N 24 SFC C6A N1A DOUB Y N 25 SFC N6A HN61 SING N N 26 SFC N6A HN62 SING N N 27 SFC N1A C2A SING Y N 28 SFC C2A N3A DOUB Y N 29 SFC C2A H11 SING N N 30 SFC N7A C8A SING Y N 31 SFC N7A HN7 SING N N 32 SFC C8A H9 SING N N 33 SFC O4B C4B SING N N 34 SFC C4B C5B SING N N 35 SFC C4B "H4'" SING N N 36 SFC C5B O5B SING N N 37 SFC C5B "H5'1" SING N N 38 SFC C5B "H5'2" SING N N 39 SFC O5B P1A SING N N 40 SFC P1A O1A SING N N 41 SFC P1A O2A DOUB N N 42 SFC P1A O3A SING N N 43 SFC O1A HO1 SING N N 44 SFC O3A P2A SING N N 45 SFC P2A O4A SING N N 46 SFC P2A O5A DOUB N N 47 SFC P2A O6A SING N N 48 SFC O4A HO4 SING N N 49 SFC O6A CCP SING N N 50 SFC CCP CBP SING N N 51 SFC CCP H41 SING N N 52 SFC CCP H42 SING N N 53 SFC CBP CDP SING N N 54 SFC CBP CEP SING N N 55 SFC CBP CAP SING N N 56 SFC CDP H11X SING N N 57 SFC CDP H12 SING N N 58 SFC CDP H13 SING N N 59 SFC CEP H141 SING N N 60 SFC CEP H142 SING N N 61 SFC CEP H143 SING N N 62 SFC CAP OAP SING N N 63 SFC CAP C9P SING N N 64 SFC CAP H1 SING N N 65 SFC OAP H3 SING N N 66 SFC C9P O9P DOUB N N 67 SFC C9P N8P SING N N 68 SFC N8P C7P SING N N 69 SFC N8P HN8 SING N N 70 SFC C7P C6P SING N N 71 SFC C7P H71 SING N N 72 SFC C7P H72 SING N N 73 SFC C6P C5P SING N N 74 SFC C6P H61 SING N N 75 SFC C6P H62 SING N N 76 SFC C5P O5P DOUB N N 77 SFC C5P N4P SING N N 78 SFC N4P C3P SING N N 79 SFC N4P HN4 SING N N 80 SFC C3P C2P SING N N 81 SFC C3P H31 SING N N 82 SFC C3P H32 SING N N 83 SFC C2P S1P SING N N 84 SFC C2P H21 SING N N 85 SFC C2P H22 SING N N 86 SFC S1P C1 SING N N 87 SFC C1 O1 DOUB N N 88 SFC C1 C2 SING N N 89 SFC C2 C13 SING N N 90 SFC C2 C3 SING N N 91 SFC C2 H2 SING N N 92 SFC C13 H131 SING N N 93 SFC C13 H132 SING N N 94 SFC C13 H133 SING N N 95 SFC C3 C4 SING Y N 96 SFC C3 C5 DOUB Y N 97 SFC C4 C8 DOUB Y N 98 SFC C4 H4 SING N N 99 SFC C8 C7 SING Y N 100 SFC C8 H8 SING N N 101 SFC C7 C6 DOUB Y N 102 SFC C7 C9 SING N N 103 SFC C6 C5 SING Y N 104 SFC C6 H6 SING N N 105 SFC C5 H5 SING N N 106 SFC C9 C10 SING N N 107 SFC C9 H91 SING N N 108 SFC C9 H92 SING N N 109 SFC C10 C12 SING N N 110 SFC C10 C11 SING N N 111 SFC C10 H10 SING N N 112 SFC C12 H121 SING N N 113 SFC C12 H122 SING N N 114 SFC C12 H123 SING N N 115 SFC C11 H111 SING N N 116 SFC C11 H112 SING N N 117 SFC C11 H113 SING N N 118 # # 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 SFC SMILES ACDLabs 10.04 "O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC([n+]2cnc1c2ncnc1N)C(O)C3OP(=O)(O)O)C(c4ccc(cc4)CC(C)C)C" SFC SMILES_CANONICAL CACTVS 3.341 "CC(C)Cc1ccc(cc1)[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]2O[C@H]([C@H](O)[C@@H]2O[P](O)(O)=O)[n+]3c[nH]c4c(N)ncnc34" SFC SMILES CACTVS 3.341 "CC(C)Cc1ccc(cc1)[CH](C)C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O[P](O)(O)=O)[n+]3c[nH]c4c(N)ncnc34" SFC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)Cc1ccc(cc1)[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]2[C@H]([C@H]([C@@H](O2)[n+]3c[nH]c4c3ncnc4N)O)OP(=O)(O)O)O" SFC SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)Cc1ccc(cc1)C(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)[n+]3c[nH]c4c3ncnc4N)O)OP(=O)(O)O)O" SFC InChI InChI 1.03 "InChI=1S/C34H52N7O17P3S/c1-19(2)14-21-6-8-22(9-7-21)20(3)33(46)62-13-12-36-24(42)10-11-37-31(45)28(44)34(4,5)16-55-61(52,53)58-60(50,51)54-15-23-27(57-59(47,48)49)26(43)32(56-23)41-18-40-25-29(35)38-17-39-30(25)41/h6-9,17-20,23,26-28,32,43-44H,10-16H2,1-5H3,(H8,35,36,37,38,39,42,45,47,48,49,50,51,52,53)/p+1/t20-,23+,26+,27+,28-,32+/m0/s1" SFC InChIKey InChI 1.03 NXIKDQUQQHUCJH-MIXAKNBRSA-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 SFC "SYSTEMATIC NAME" ACDLabs 10.04 "6-amino-9-[(2R,3R,4S,5R)-3-hydroxy-4-(phosphonooxy)-5-{(3S,5R,9R,20S)-3,5,9-trihydroxy-8,8-dimethyl-20-[4-(2-methylpropyl)phenyl]-3,5-dioxido-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahenicos-1-yl}tetrahydrofuran-2-yl]-7H-purin-9-ium (non-preferred name)" SFC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-amino-7H-purin-9-ium-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-[4-(2-methylpropyl)phenyl]propanethioate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SFC "Create component" 2006-03-23 RCSB SFC "Modify descriptor" 2011-06-04 RCSB SFC "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SFC _pdbx_chem_comp_synonyms.name "[5-(6-AMINOPURIN-9-YL)-2-[[[[3-[2-(2-(S)-2-[4-(2-METHYLPROPYL)PHENYL] PROPANOYL)-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 ? ##