data_RFC # _chem_comp.id RFC _chem_comp.name "(R)-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-(R)-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 2020-06-17 _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 RFC _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 RFC O7A AO7 O 0 1 N N N 65.371 10.664 31.901 11.288 5.444 -0.089 O7A RFC 1 RFC P3B AP3* P 0 1 N N N 63.950 11.192 32.035 10.786 4.007 -0.615 P3B RFC 2 RFC O9A AO9 O 0 1 N N N 63.488 11.974 30.824 11.968 3.297 -1.445 O9A RFC 3 RFC O8A AO8 O 0 1 N N N 62.936 10.203 32.561 9.607 4.187 -1.491 O8A RFC 4 RFC O3B AO3* O 0 1 N N N 64.014 12.346 33.159 10.385 3.086 0.643 O3B RFC 5 RFC C3B AC3* C 0 1 N N S 64.501 12.089 34.471 9.840 1.876 0.111 C3B RFC 6 RFC C2B AC2* C 0 1 N N R 65.754 12.908 34.782 10.655 0.651 0.604 C2B RFC 7 RFC O2B AO2* O 0 1 N N N 66.494 13.258 33.602 11.955 1.048 1.043 O2B RFC 8 RFC C1B AC1* C 0 1 N N R 65.187 14.129 35.485 9.798 0.148 1.794 C1B RFC 9 RFC N9A AN9 N 1 1 Y N N 66.058 14.738 36.536 10.039 -1.275 2.042 N9A RFC 10 RFC C4A AC4 C 0 1 Y N N 66.733 15.890 36.407 10.991 -1.769 2.855 C4A RFC 11 RFC C5A AC5 C 0 1 Y N N 67.386 16.143 37.605 10.879 -3.169 2.811 C5A RFC 12 RFC C6A AC6 C 0 1 Y N N 68.227 17.384 37.700 11.759 -3.935 3.577 C6A RFC 13 RFC N6A AN6 N 0 1 N N N 68.903 17.720 38.831 11.691 -5.319 3.562 N6A RFC 14 RFC N1A AN1 N 0 1 Y N N 68.305 18.193 36.614 12.664 -3.307 4.323 N1A RFC 15 RFC C2A AC2 C 0 1 Y N N 67.636 17.882 35.488 12.736 -1.988 4.343 C2A RFC 16 RFC N3A AN3 N 0 1 Y N N 66.877 16.771 35.378 11.929 -1.226 3.638 N3A RFC 17 RFC N7A AN7 N 0 1 Y N N 67.076 15.129 38.448 9.843 -3.441 1.943 N7A RFC 18 RFC C8A AC8 C 0 1 Y N N 66.257 14.279 37.783 9.367 -2.254 1.504 C8A RFC 19 RFC O4B AO4* O 0 1 N N N 63.923 13.726 36.053 8.442 0.364 1.347 O4B RFC 20 RFC C4B AC4* C 0 1 N N R 63.426 12.530 35.450 8.422 1.627 0.661 C4B RFC 21 RFC C5B AC5* C 0 1 N N N 63.149 11.476 36.521 7.418 1.577 -0.492 C5B RFC 22 RFC O5B AO5* O 0 1 N N N 62.571 10.296 35.946 6.095 1.456 0.033 O5B RFC 23 RFC P1A AP1 P 0 1 N N S 61.511 9.342 36.731 5.096 1.409 -1.228 P1A RFC 24 RFC O1A AO1 O 0 1 N N N 61.002 8.350 35.708 5.152 2.815 -2.010 O1A RFC 25 RFC O2A AO2 O 0 1 N N N 62.182 8.839 37.982 5.506 0.320 -2.142 O2A RFC 26 RFC O3A AO3 O 0 1 N N N 60.328 10.377 37.177 3.594 1.141 -0.714 O3A RFC 27 RFC P2A AP2 P 0 1 N N R 58.730 10.332 36.837 2.762 0.584 -1.975 P2A RFC 28 RFC O4A AO4 O 0 1 N N N 58.127 11.631 37.327 2.438 1.798 -2.982 O4A RFC 29 RFC O5A AO5 O 0 1 N N N 58.519 9.956 35.382 3.563 -0.441 -2.681 O5A RFC 30 RFC O6A AO6 O 0 1 N N N 58.156 9.135 37.761 1.384 -0.071 -1.462 O6A RFC 31 RFC CCP PC12 C 0 1 N N N 57.946 9.279 39.171 0.751 -0.649 -2.606 CCP RFC 32 RFC CBP PC11 C 0 1 N N N 58.153 7.950 39.912 -0.572 -1.292 -2.185 CBP RFC 33 RFC CDP PC13 C 0 1 N N N 58.095 8.298 41.400 -0.302 -2.383 -1.147 CDP RFC 34 RFC CEP PC14 C 0 1 N N N 56.989 6.999 39.565 -1.488 -0.227 -1.579 CEP RFC 35 RFC CAP PC10 C 0 1 N N R 59.541 7.366 39.539 -1.251 -1.910 -3.410 CAP RFC 36 RFC OAP PO10 O 0 1 N N N 60.596 8.273 39.918 -0.343 -2.804 -4.056 OAP RFC 37 RFC C9P PC9 C 0 1 N N N 59.813 5.960 40.061 -2.478 -2.668 -2.975 C9P RFC 38 RFC O9P PO9 O 0 1 N N N 59.362 4.984 39.468 -2.471 -3.881 -2.966 O9P RFC 39 RFC N8P PN8 N 0 1 N N N 60.575 5.835 41.153 -3.584 -1.999 -2.595 N8P RFC 40 RFC C7P PC7 C 0 1 N N N 60.964 4.600 41.834 -4.763 -2.735 -2.132 C7P RFC 41 RFC C6P PC6 C 0 1 N N N 59.831 4.254 42.815 -5.871 -1.745 -1.765 C6P RFC 42 RFC C5P PC5 C 0 1 N N N 59.383 5.459 43.629 -7.084 -2.502 -1.288 C5P RFC 43 RFC O5P PO5 O 0 1 N N N 60.212 6.203 44.132 -7.064 -3.714 -1.247 O5P RFC 44 RFC N4P PN4 N 0 1 N N N 58.060 5.673 43.700 -8.190 -1.832 -0.909 N4P RFC 45 RFC C3P PC3 C 0 1 N N N 57.259 6.727 44.332 -9.369 -2.568 -0.446 C3P RFC 46 RFC C2P PC2 C 0 1 N N N 57.789 7.116 45.710 -10.476 -1.579 -0.079 C2P RFC 47 RFC S1P PS1 S 0 1 N N N 56.564 8.107 46.509 -11.933 -2.488 0.493 S1P RFC 48 RFC C1 C1 C 0 1 N N N 55.524 7.093 47.354 -12.987 -1.181 0.828 C1 RFC 49 RFC O1 O1 O 0 1 N N N 55.534 5.890 47.094 -12.616 -0.040 0.646 O1 RFC 50 RFC C2 C2 C 0 1 N N R 54.606 7.606 48.449 -14.376 -1.447 1.349 C2 RFC 51 RFC C13 C13 C 0 1 N N N 53.243 6.912 48.440 -15.147 -2.294 0.335 C13 RFC 52 RFC C3 C3 C 0 1 Y N N 54.429 9.083 48.477 -15.093 -0.139 1.560 C3 RFC 53 RFC C4 C4 C 0 1 Y N N 55.208 9.833 49.354 -15.548 0.205 2.819 C4 RFC 54 RFC C8 C8 C 0 1 Y N N 55.053 11.216 49.405 -16.205 1.406 3.013 C8 RFC 55 RFC C7 C7 C 0 1 Y N N 54.115 11.853 48.597 -16.406 2.263 1.947 C7 RFC 56 RFC C6 C6 C 0 1 Y N N 53.331 11.105 47.725 -15.955 1.918 0.687 C6 RFC 57 RFC C5 C5 C 0 1 Y N N 53.490 9.725 47.671 -15.294 0.719 0.495 C5 RFC 58 RFC C9 C9 C 0 1 N N N 53.961 13.356 48.676 -17.122 3.572 2.158 C9 RFC 59 RFC C10 C10 C 0 1 N N N 54.390 14.003 47.364 -16.104 4.659 2.511 C10 RFC 60 RFC C12 C12 C 0 1 N N N 53.373 15.049 46.937 -15.175 4.894 1.318 C12 RFC 61 RFC C11 C11 C 0 1 N N N 55.786 14.599 47.475 -16.841 5.958 2.847 C11 RFC 62 RFC HO7 HO7 H 0 1 N N N 65.583 10.554 30.982 11.517 5.963 -0.871 HO7 RFC 63 RFC HO8 HO8 H 0 1 N N N 63.136 9.995 33.466 ? ? ? HO8 RFC 64 RFC "H3'" H3* H 0 1 N N N 64.746 11.019 34.550 9.825 1.912 -0.978 "H3'" RFC 65 RFC "H2'" H2* H 0 1 N N N 66.486 12.355 35.389 10.724 -0.109 -0.174 "H2'" RFC 66 RFC H7 H7 H 0 1 N N N 65.899 13.335 32.866 12.374 0.263 1.421 H7 RFC 67 RFC "H1'" H1* H 0 1 N N N 65.092 14.928 34.735 10.005 0.733 2.690 "H1'" RFC 68 RFC HN61 1HN6 H 0 0 N N N 68.911 17.198 39.684 11.026 -5.766 3.014 HN61 RFC 69 RFC HN62 2HN6 H 0 0 N N N 69.391 18.577 38.666 12.307 -5.841 4.099 HN62 RFC 70 RFC H11 H11 H 0 1 N N N 67.709 18.547 34.640 13.485 -1.518 4.962 H11 RFC 71 RFC HN7 HN7 H 0 1 N N N 67.394 15.026 39.391 9.517 -4.320 1.693 HN7 RFC 72 RFC H9 H9 H 0 1 N N N 65.831 13.374 38.191 8.549 -2.135 0.808 H9 RFC 73 RFC "H4'" H4* H 0 1 N N N 62.471 12.686 34.927 8.149 2.422 1.356 "H4'" RFC 74 RFC "H5'1" 1H5* H 0 0 N N N 62.439 11.895 37.250 7.637 0.719 -1.127 "H5'1" RFC 75 RFC "H5'2" 2H5* H 0 0 N N N 64.096 11.207 37.011 7.493 2.492 -1.079 "H5'2" RFC 76 RFC HO1 HO1 H 0 1 N N N 60.895 8.785 34.870 4.878 3.496 -1.380 HO1 RFC 77 RFC HO4 HO4 H 0 1 N N N 58.001 11.587 38.268 1.916 2.442 -2.484 HO4 RFC 78 RFC H41 1H4 H 0 1 N N N 56.909 9.607 39.334 1.403 -1.408 -3.038 H41 RFC 79 RFC H42 2H4 H 0 1 N N N 58.662 10.017 39.562 0.558 0.129 -3.345 H42 RFC 80 RFC H11X 1H1 H 0 0 N N N 57.183 8.878 41.605 0.350 -3.142 -1.579 H11X RFC 81 RFC H12 2H1 H 0 1 N N N 58.979 8.894 41.672 0.181 -1.942 -0.275 H12 RFC 82 RFC H13 3H1 H 0 1 N N N 58.081 7.372 41.993 -1.244 -2.841 -0.848 H13 RFC 83 RFC H141 1H14 H 0 0 N N N 57.391 6.066 39.144 -2.374 -0.704 -1.160 H141 RFC 84 RFC H142 2H14 H 0 0 N N N 56.330 7.480 38.827 -0.954 0.305 -0.791 H142 RFC 85 RFC H143 3H14 H 0 0 N N N 56.416 6.773 40.476 -1.787 0.479 -2.354 H143 RFC 86 RFC H1 H1 H 0 1 N N N 59.521 7.259 38.444 -1.538 -1.120 -4.103 H1 RFC 87 RFC H3 H3 H 0 1 N N N 61.131 8.472 39.159 -0.114 -3.486 -3.410 H3 RFC 88 RFC HN8 HN8 H 0 1 N N N 60.919 6.686 41.551 -3.600 -1.029 -2.628 HN8 RFC 89 RFC H71 1H7 H 0 1 N N N 61.918 4.729 42.366 -4.501 -3.327 -1.256 H71 RFC 90 RFC H72 2H7 H 0 1 N N N 61.099 3.788 41.105 -5.114 -3.395 -2.925 H72 RFC 91 RFC H61 1H6 H 0 1 N N N 60.211 3.495 43.515 -6.134 -1.152 -2.641 H61 RFC 92 RFC H62 2H6 H 0 1 N N N 58.971 3.882 42.239 -5.520 -1.085 -0.971 H62 RFC 93 RFC HN4 HN4 H 0 1 N N N 57.514 4.979 43.231 -8.206 -0.863 -0.942 HN4 RFC 94 RFC H31 1H3 H 0 1 N N N 56.237 6.341 44.461 -9.106 -3.161 0.430 H31 RFC 95 RFC H32 2H3 H 0 1 N N N 57.282 7.617 43.686 -9.720 -3.228 -1.239 H32 RFC 96 RFC H21 1H2 H 0 1 N N N 58.729 7.679 45.611 -10.739 -0.986 -0.955 H21 RFC 97 RFC H22 2H2 H 0 1 N N N 57.987 6.212 46.305 -10.125 -0.919 0.715 H22 RFC 98 RFC H2 H2 H 0 1 N N N 55.137 7.343 49.376 -14.312 -1.983 2.296 H2 RFC 99 RFC H131 1H13 H 0 0 N N N 53.328 5.945 47.922 -15.211 -1.758 -0.612 H131 RFC 100 RFC H132 2H13 H 0 0 N N N 52.512 7.546 47.917 -14.629 -3.240 0.183 H132 RFC 101 RFC H133 3H13 H 0 0 N N N 52.909 6.745 49.475 -16.152 -2.487 0.712 H133 RFC 102 RFC H4 H4 H 0 1 N N N 55.929 9.344 49.992 -15.391 -0.465 3.652 H4 RFC 103 RFC H8 H8 H 0 1 N N N 55.665 11.799 50.077 -16.561 1.674 3.996 H8 RFC 104 RFC H6 H6 H 0 1 N N N 52.603 11.593 47.094 -16.112 2.587 -0.145 H6 RFC 105 RFC H5 H5 H 0 1 N N N 52.879 9.143 46.997 -14.938 0.450 -0.489 H5 RFC 106 RFC H91 1H9 H 0 1 N N N 54.597 13.738 49.488 -17.838 3.468 2.973 H91 RFC 107 RFC H92 2H9 H 0 1 N N N 52.907 13.601 48.872 -17.648 3.850 1.245 H92 RFC 108 RFC H10 H10 H 0 1 N N N 54.429 13.224 46.588 -15.517 4.341 3.372 H10 RFC 109 RFC H121 1H12 H 0 0 N N N 52.460 14.549 46.581 -14.450 5.668 1.569 H121 RFC 110 RFC H122 2H12 H 0 0 N N N 53.795 15.662 46.127 -14.650 3.969 1.079 H122 RFC 111 RFC H123 3H12 H 0 0 N N N 53.127 15.694 47.794 -15.762 5.212 0.457 H123 RFC 112 RFC H111 1H11 H 0 0 N N N 56.432 13.916 48.046 -17.428 6.276 1.985 H111 RFC 113 RFC H112 2H11 H 0 0 N N N 55.730 15.569 47.991 -17.503 5.791 3.696 H112 RFC 114 RFC H113 3H11 H 0 0 N N N 56.205 14.743 46.468 -16.116 6.732 3.098 H113 RFC 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 RFC O7A P3B SING N N 1 RFC O7A HO7 SING N N 2 RFC P3B O9A DOUB N N 3 RFC P3B O8A SING N N 4 RFC P3B O3B SING N N 5 RFC O8A HO8 SING N N 6 RFC O3B C3B SING N N 7 RFC C3B C2B SING N N 8 RFC C3B C4B SING N N 9 RFC C3B "H3'" SING N N 10 RFC C2B O2B SING N N 11 RFC C2B C1B SING N N 12 RFC C2B "H2'" SING N N 13 RFC O2B H7 SING N N 14 RFC C1B N9A SING N N 15 RFC C1B O4B SING N N 16 RFC C1B "H1'" SING N N 17 RFC N9A C4A SING Y N 18 RFC N9A C8A DOUB Y N 19 RFC C4A C5A DOUB Y N 20 RFC C4A N3A SING Y N 21 RFC C5A C6A SING Y N 22 RFC C5A N7A SING Y N 23 RFC C6A N6A SING N N 24 RFC C6A N1A DOUB Y N 25 RFC N6A HN61 SING N N 26 RFC N6A HN62 SING N N 27 RFC N1A C2A SING Y N 28 RFC C2A N3A DOUB Y N 29 RFC C2A H11 SING N N 30 RFC N7A C8A SING Y N 31 RFC N7A HN7 SING N N 32 RFC C8A H9 SING N N 33 RFC O4B C4B SING N N 34 RFC C4B C5B SING N N 35 RFC C4B "H4'" SING N N 36 RFC C5B O5B SING N N 37 RFC C5B "H5'1" SING N N 38 RFC C5B "H5'2" SING N N 39 RFC O5B P1A SING N N 40 RFC P1A O1A SING N N 41 RFC P1A O2A DOUB N N 42 RFC P1A O3A SING N N 43 RFC O1A HO1 SING N N 44 RFC O3A P2A SING N N 45 RFC P2A O4A SING N N 46 RFC P2A O5A DOUB N N 47 RFC P2A O6A SING N N 48 RFC O4A HO4 SING N N 49 RFC O6A CCP SING N N 50 RFC CCP CBP SING N N 51 RFC CCP H41 SING N N 52 RFC CCP H42 SING N N 53 RFC CBP CDP SING N N 54 RFC CBP CEP SING N N 55 RFC CBP CAP SING N N 56 RFC CDP H11X SING N N 57 RFC CDP H12 SING N N 58 RFC CDP H13 SING N N 59 RFC CEP H141 SING N N 60 RFC CEP H142 SING N N 61 RFC CEP H143 SING N N 62 RFC CAP OAP SING N N 63 RFC CAP C9P SING N N 64 RFC CAP H1 SING N N 65 RFC OAP H3 SING N N 66 RFC C9P O9P DOUB N N 67 RFC C9P N8P SING N N 68 RFC N8P C7P SING N N 69 RFC N8P HN8 SING N N 70 RFC C7P C6P SING N N 71 RFC C7P H71 SING N N 72 RFC C7P H72 SING N N 73 RFC C6P C5P SING N N 74 RFC C6P H61 SING N N 75 RFC C6P H62 SING N N 76 RFC C5P O5P DOUB N N 77 RFC C5P N4P SING N N 78 RFC N4P C3P SING N N 79 RFC N4P HN4 SING N N 80 RFC C3P C2P SING N N 81 RFC C3P H31 SING N N 82 RFC C3P H32 SING N N 83 RFC C2P S1P SING N N 84 RFC C2P H21 SING N N 85 RFC C2P H22 SING N N 86 RFC S1P C1 SING N N 87 RFC C1 O1 DOUB N N 88 RFC C1 C2 SING N N 89 RFC C2 C13 SING N N 90 RFC C2 C3 SING N N 91 RFC C2 H2 SING N N 92 RFC C13 H131 SING N N 93 RFC C13 H132 SING N N 94 RFC C13 H133 SING N N 95 RFC C3 C4 SING Y N 96 RFC C3 C5 DOUB Y N 97 RFC C4 C8 DOUB Y N 98 RFC C4 H4 SING N N 99 RFC C8 C7 SING Y N 100 RFC C8 H8 SING N N 101 RFC C7 C6 DOUB Y N 102 RFC C7 C9 SING N N 103 RFC C6 C5 SING Y N 104 RFC C6 H6 SING N N 105 RFC C5 H5 SING N N 106 RFC C9 C10 SING N N 107 RFC C9 H91 SING N N 108 RFC C9 H92 SING N N 109 RFC C10 C12 SING N N 110 RFC C10 C11 SING N N 111 RFC C10 H10 SING N N 112 RFC C12 H121 SING N N 113 RFC C12 H122 SING N N 114 RFC C12 H123 SING N N 115 RFC C11 H111 SING N N 116 RFC C11 H112 SING N N 117 RFC 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 RFC 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" RFC 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" RFC 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" RFC 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" RFC 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" RFC 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-/m1/s1" RFC InChIKey InChI 1.03 NXIKDQUQQHUCJH-NGSKWOHTSA-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 RFC "SYSTEMATIC NAME" ACDLabs 10.04 "6-amino-9-[(2R,3R,4S,5R)-3-hydroxy-4-(phosphonooxy)-5-{(3S,5R,9R,20R)-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)" RFC "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] (2R)-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 RFC "Create component" 2006-03-23 RCSB RFC "Modify descriptor" 2011-06-04 RCSB RFC "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id RFC _pdbx_chem_comp_synonyms.name "[5-(6-AMINOPURIN-9-YL)-2-[[[[3-[2-(2-(R)-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 ? _pdbx_chem_comp_synonyms.type ? ##