data_S0N # _chem_comp.id S0N _chem_comp.name "o-succinylbenzoyl-N-coenzyme A" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H45 N8 O20 P3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-08-05 _chem_comp.pdbx_modified_date 2011-08-19 _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 954.663 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S0N _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 3T88 _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 S0N C01 C01 C 0 1 N N N -18.332 29.100 -58.517 -0.257 -4.151 2.629 C01 S0N 1 S0N C02 C02 C 0 1 N N N -17.428 30.215 -59.060 -0.964 -5.472 2.320 C02 S0N 2 S0N C03 C03 C 0 1 N N N -17.744 31.524 -58.311 -2.150 -5.650 3.270 C03 S0N 3 S0N C04 C04 C 0 1 N N N -17.871 30.500 -60.519 -1.465 -5.457 0.875 C04 S0N 4 S0N O05 O05 O 0 1 N N N -17.348 29.416 -61.292 -2.382 -4.374 0.701 O05 S0N 5 S0N P06 P06 P 0 1 N N N -17.301 29.556 -62.898 -3.108 -4.057 -0.701 P06 S0N 6 S0N O07 O07 O 0 1 N N N -18.542 30.195 -63.419 -4.089 -5.275 -1.085 O07 S0N 7 S0N O08 O08 O 0 1 N N N -17.071 28.196 -63.524 -2.086 -3.895 -1.760 O08 S0N 8 S0N O09 O09 O 0 1 N N N -16.110 30.621 -63.104 -3.963 -2.700 -0.568 O09 S0N 9 S0N P10 P10 P 0 1 N N N -14.576 30.268 -63.109 -4.644 -1.698 -1.628 P10 S0N 10 S0N O11 O11 O 0 1 N N N -14.124 29.669 -64.451 -5.359 -2.483 -2.660 O11 S0N 11 S0N O12 O12 O 0 1 N N N -14.217 29.337 -61.935 -3.503 -0.803 -2.329 O12 S0N 12 S0N O13 O13 O 0 1 N N N -13.933 31.624 -62.826 -5.687 -0.737 -0.866 O13 S0N 13 S0N C14 C14 C 0 1 N N N -14.040 32.761 -63.690 -6.529 0.194 -1.549 C14 S0N 14 S0N C15 C15 C 0 1 N N R -12.816 33.729 -63.544 -7.392 0.942 -0.530 C15 S0N 15 S0N O16 O16 O 0 1 N N N -12.959 34.451 -62.258 -6.576 1.834 0.261 O16 S0N 16 S0N C17 C17 C 0 1 N N R -11.898 33.956 -61.364 -7.494 2.809 0.802 C17 S0N 17 S0N N18 N18 N 0 1 Y N N -12.493 33.998 -60.004 -6.774 4.020 1.203 N18 S0N 18 S0N C19 C19 C 0 1 Y N N -13.718 33.540 -59.635 -5.569 4.439 0.721 C19 S0N 19 S0N N20 N20 N 0 1 Y N N -13.851 33.758 -58.256 -5.224 5.554 1.296 N20 S0N 20 S0N C21 C21 C 0 1 Y N N -12.668 34.348 -57.800 -6.182 5.920 2.181 C21 S0N 21 S0N C22 C22 C 0 1 Y N N -12.244 34.794 -56.515 -6.351 7.001 3.064 C22 S0N 22 S0N N23 N23 N 0 1 N N N -13.125 34.678 -55.361 -5.393 7.996 3.156 N23 S0N 23 S0N N24 N24 N 0 1 Y N N -11.010 35.346 -56.352 -7.451 7.044 3.808 N24 S0N 24 S0N C25 C25 C 0 1 Y N N -10.176 35.493 -57.416 -8.369 6.099 3.727 C25 S0N 25 S0N N26 N26 N 0 1 Y N N -10.597 35.052 -58.701 -8.254 5.070 2.915 N26 S0N 26 S0N C27 C27 C 0 1 Y N N -11.832 34.498 -58.860 -7.191 4.944 2.127 C27 S0N 27 S0N C28 C28 C 0 1 N N R -11.447 32.605 -61.887 -8.467 3.121 -0.357 C28 S0N 28 S0N O29 O29 O 0 1 N N N -10.079 32.370 -61.403 -9.794 3.309 0.140 O29 S0N 29 S0N C30 C30 C 0 1 N N S -11.505 32.919 -63.388 -8.399 1.864 -1.253 C30 S0N 30 S0N O31 O31 O 0 1 N N N -10.383 33.768 -63.705 -9.680 1.238 -1.337 O31 S0N 31 S0N P32 P32 P 0 1 N N N -9.049 33.205 -64.371 -10.410 0.919 -2.736 P32 S0N 32 S0N O33 O33 O 0 1 N N N -9.288 31.918 -65.186 -9.551 -0.170 -3.554 O33 S0N 33 S0N O34 O34 O 0 1 N N N -8.040 32.908 -63.231 -11.884 0.336 -2.452 O34 S0N 34 S0N O35 O35 O 0 1 N N N -8.498 34.344 -65.248 -10.517 2.162 -3.532 O35 S0N 35 S0N C36 C36 C 0 1 N N R -15.842 29.960 -59.076 0.018 -6.631 2.507 C36 S0N 36 S0N O37 O37 O 0 1 N N N -15.244 30.987 -59.814 -0.613 -7.855 2.126 O37 S0N 37 S0N C38 C38 C 0 1 N N N -15.337 29.993 -57.633 1.234 -6.403 1.648 C38 S0N 38 S0N O39 O39 O 0 1 N N N -15.565 29.078 -56.913 1.430 -7.102 0.677 O39 S0N 39 S0N N40 N40 N 0 1 N N N -14.589 31.150 -57.161 2.104 -5.421 1.958 N40 S0N 40 S0N C41 C41 C 0 1 N N N -14.100 31.217 -55.809 3.239 -5.142 1.074 C41 S0N 41 S0N C42 C42 C 0 1 N N N -15.244 31.323 -54.813 4.064 -3.990 1.652 C42 S0N 42 S0N C43 C43 C 0 1 N N N -14.370 31.451 -53.525 5.231 -3.703 0.744 C43 S0N 43 S0N O44 O44 O 0 1 N N N -13.809 30.495 -53.083 5.388 -4.356 -0.267 O44 S0N 44 S0N N45 N45 N 0 1 N N N -14.259 32.753 -52.866 6.101 -2.722 1.054 N45 S0N 45 S0N C46 C46 C 0 1 N N N -13.429 32.923 -51.637 7.236 -2.443 0.170 C46 S0N 46 S0N C47 C47 C 0 1 N N N -14.208 32.327 -50.440 8.061 -1.291 0.748 C47 S0N 47 S0N N48 N48 N 0 1 N N N -13.618 32.905 -49.230 9.196 -1.012 -0.135 N48 S0N 48 S0N C49 C49 C 0 1 N N N -13.837 34.312 -48.914 10.066 -0.030 0.175 C49 S0N 49 S0N O50 O50 O 0 1 N N N -14.509 34.984 -49.626 9.909 0.622 1.185 O50 S0N 50 S0N C51 C51 C 0 1 N N N -13.194 34.914 -47.613 11.233 0.257 -0.734 C51 S0N 51 S0N C52 C52 C 0 1 N N N -14.281 35.767 -46.909 12.058 1.408 -0.156 C52 S0N 52 S0N C53 C53 C 0 1 N N N -13.938 35.482 -45.407 13.226 1.696 -1.064 C53 S0N 53 S0N O54 O54 O 0 1 N N N -13.972 34.368 -44.975 13.382 1.043 -2.074 O54 S0N 54 S0N C55 C55 C 0 1 Y N N -13.646 36.611 -44.443 14.176 2.768 -0.725 C55 S0N 55 S0N C56 C56 C 0 1 Y N N -14.101 36.465 -43.097 15.422 2.456 -0.182 C56 S0N 56 S0N C57 C57 C 0 1 Y N N -13.837 37.484 -42.160 16.310 3.467 0.134 C57 S0N 57 S0N C58 C58 C 0 1 Y N N -13.116 38.677 -42.564 15.972 4.791 -0.085 C58 S0N 58 S0N C59 C59 C 0 1 Y N N -12.660 38.819 -43.909 14.741 5.120 -0.622 C59 S0N 59 S0N C60 C60 C 0 1 Y N N -12.927 37.806 -44.850 13.835 4.117 -0.954 C60 S0N 60 S0N C61 C61 C 0 1 N N N -12.355 37.962 -46.264 12.521 4.464 -1.535 C61 S0N 61 S0N O62 O62 O 0 1 N N N -12.593 38.979 -46.949 11.711 3.589 -1.770 O62 S0N 62 S0N O63 O63 O 0 1 N N N -11.610 37.059 -46.711 12.221 5.749 -1.804 O63 S0N 63 S0N H01 H01 H 0 1 N N N -18.047 28.869 -57.480 0.105 -4.164 3.657 H01 S0N 64 S0N H01A H01A H 0 0 N N N -19.380 29.432 -58.544 0.584 -4.021 1.949 H01A S0N 65 S0N H01B H01B H 0 0 N N N -18.217 28.199 -59.138 -0.958 -3.326 2.502 H01B S0N 66 S0N H03 H03 H 0 1 N N N -17.101 32.330 -58.693 -2.890 -4.873 3.077 H03 S0N 67 S0N H03A H03A H 0 0 N N N -18.799 31.791 -58.469 -2.601 -6.630 3.109 H03A S0N 68 S0N H03B H03B H 0 0 N N N -17.558 31.385 -57.236 -1.805 -5.575 4.301 H03B S0N 69 S0N H04 H04 H 0 1 N N N -18.968 30.542 -60.594 -0.620 -5.330 0.199 H04 S0N 70 S0N H04A H04A H 0 0 N N N -17.468 31.462 -60.870 -1.969 -6.398 0.655 H04A S0N 71 S0N HO07 HO07 H 0 0 N N N -18.954 29.618 -64.051 -4.785 -5.439 -0.434 HO07 S0N 72 S0N HO12 HO12 H 0 0 N N N -13.780 28.562 -62.267 -2.993 -0.262 -1.711 HO12 S0N 73 S0N H14 H14 H 0 1 N N N -14.086 32.408 -64.731 -5.913 0.907 -2.097 H14 S0N 74 S0N H14A H14A H 0 0 N N N -14.956 33.312 -63.433 -7.173 -0.342 -2.246 H14A S0N 75 S0N H15 H15 H 0 1 N N N -12.785 34.387 -64.425 -7.918 0.236 0.112 H15 S0N 76 S0N H17 H17 H 0 1 N N N -10.972 34.548 -61.324 -8.035 2.391 1.651 H17 S0N 77 S0N H19 H19 H 0 1 N N N -14.454 33.090 -60.285 -4.987 3.921 -0.027 H19 S0N 78 S0N HN23 HN23 H 0 0 N N N -12.666 35.047 -54.553 -4.595 7.953 2.607 HN23 S0N 79 S0N HN2A HN2A H 0 0 N N N -13.966 35.192 -55.531 -5.521 8.737 3.769 HN2A S0N 80 S0N H25 H25 H 0 1 N N N -9.202 35.941 -57.286 -9.248 6.174 4.350 H25 S0N 81 S0N H28 H28 H 0 1 N N N -12.017 31.710 -61.596 -8.138 4.003 -0.906 H28 S0N 82 S0N HO29 HO29 H 0 0 N N N -9.772 31.528 -61.717 -9.882 4.049 0.757 HO29 S0N 83 S0N H30 H30 H 0 1 N N N -11.475 32.029 -64.033 -8.033 2.124 -2.247 H30 S0N 84 S0N HO33 HO33 H 0 0 N N N -9.047 32.068 -66.093 -9.440 -1.012 -3.091 HO33 S0N 85 S0N HO34 HO34 H 0 0 N N N -7.293 33.489 -63.310 -12.382 0.120 -3.252 HO34 S0N 86 S0N H36 H36 H 0 1 N N N -15.598 28.988 -59.529 0.318 -6.688 3.554 H36 S0N 87 S0N HO37 HO37 H 0 0 N N N -14.303 30.855 -59.836 -0.906 -7.876 1.205 HO37 S0N 88 S0N HN40 HN40 H 0 0 N N N -14.412 31.910 -57.786 1.978 -4.899 2.766 HN40 S0N 89 S0N H41 H41 H 0 1 N N N -13.524 30.305 -55.593 3.864 -6.032 0.993 H41 S0N 90 S0N H41A H41A H 0 0 N N N -13.456 32.103 -55.707 2.871 -4.865 0.086 H41A S0N 91 S0N H42 H42 H 0 1 N N N -15.906 32.184 -54.987 3.439 -3.101 1.733 H42 S0N 92 S0N H42A H42A H 0 0 N N N -15.913 30.450 -54.811 4.432 -4.267 2.640 H42A S0N 93 S0N HN45 HN45 H 0 0 N N N -14.746 33.540 -53.244 5.976 -2.200 1.862 HN45 S0N 94 S0N H46 H46 H 0 1 N N N -12.470 32.398 -51.758 7.861 -3.332 0.090 H46 S0N 95 S0N H46A H46A H 0 0 N N N -13.234 33.991 -51.462 6.868 -2.166 -0.818 H46A S0N 96 S0N H47 H47 H 0 1 N N N -15.275 32.585 -50.509 7.436 -0.401 0.829 H47 S0N 97 S0N H47A H47A H 0 0 N N N -14.115 31.231 -50.428 8.429 -1.568 1.736 H47A S0N 98 S0N HN48 HN48 H 0 0 N N N -13.066 32.335 -48.621 9.321 -1.534 -0.943 HN48 S0N 99 S0N H51 H51 H 0 1 N N N -12.857 34.105 -46.948 11.858 -0.633 -0.814 H51 S0N 100 S0N H51A H51A H 0 0 N N N -12.329 35.542 -47.873 10.865 0.533 -1.722 H51A S0N 101 S0N H52 H52 H 0 1 N N N -14.211 36.835 -47.163 11.433 2.298 -0.075 H52 S0N 102 S0N H52A H52A H 0 0 N N N -15.302 35.455 -47.176 12.426 1.132 0.832 H52A S0N 103 S0N H56 H56 H 0 1 N N N -14.644 35.580 -42.799 15.693 1.426 -0.008 H56 S0N 104 S0N H57 H57 H 0 1 N N N -14.172 37.377 -41.139 17.274 3.222 0.555 H57 S0N 105 S0N H58 H58 H 0 1 N N N -12.924 39.460 -41.845 16.674 5.572 0.167 H58 S0N 106 S0N H59 H59 H 0 1 N N N -12.112 39.701 -44.204 14.484 6.156 -0.790 H59 S0N 107 S0N HO63 HO63 H 0 0 N N N -11.308 37.298 -47.579 11.349 5.927 -2.184 HO63 S0N 108 # 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 S0N C02 C01 SING N N 1 S0N C01 H01 SING N N 2 S0N C01 H01A SING N N 3 S0N C01 H01B SING N N 4 S0N C04 C02 SING N N 5 S0N C36 C02 SING N N 6 S0N C02 C03 SING N N 7 S0N C03 H03 SING N N 8 S0N C03 H03A SING N N 9 S0N C03 H03B SING N N 10 S0N O05 C04 SING N N 11 S0N C04 H04 SING N N 12 S0N C04 H04A SING N N 13 S0N P06 O05 SING N N 14 S0N O08 P06 DOUB N N 15 S0N O07 P06 SING N N 16 S0N O09 P06 SING N N 17 S0N O07 HO07 SING N N 18 S0N P10 O09 SING N N 19 S0N O11 P10 DOUB N N 20 S0N P10 O13 SING N N 21 S0N P10 O12 SING N N 22 S0N O12 HO12 SING N N 23 S0N C14 O13 SING N N 24 S0N C14 C15 SING N N 25 S0N C14 H14 SING N N 26 S0N C14 H14A SING N N 27 S0N C15 C30 SING N N 28 S0N C15 O16 SING N N 29 S0N C15 H15 SING N N 30 S0N O16 C17 SING N N 31 S0N C28 C17 SING N N 32 S0N C17 N18 SING N N 33 S0N C17 H17 SING N N 34 S0N N18 C19 SING Y N 35 S0N N18 C27 SING Y N 36 S0N C19 N20 DOUB Y N 37 S0N C19 H19 SING N N 38 S0N N20 C21 SING Y N 39 S0N C27 C21 DOUB Y N 40 S0N C21 C22 SING Y N 41 S0N C22 N24 DOUB Y N 42 S0N C22 N23 SING N N 43 S0N N23 HN23 SING N N 44 S0N N23 HN2A SING N N 45 S0N C25 N24 SING Y N 46 S0N N26 C25 DOUB Y N 47 S0N C25 H25 SING N N 48 S0N C27 N26 SING Y N 49 S0N C30 C28 SING N N 50 S0N C28 O29 SING N N 51 S0N C28 H28 SING N N 52 S0N O29 HO29 SING N N 53 S0N O31 C30 SING N N 54 S0N C30 H30 SING N N 55 S0N P32 O31 SING N N 56 S0N O35 P32 DOUB N N 57 S0N O33 P32 SING N N 58 S0N P32 O34 SING N N 59 S0N O33 HO33 SING N N 60 S0N O34 HO34 SING N N 61 S0N O37 C36 SING N N 62 S0N C36 C38 SING N N 63 S0N C36 H36 SING N N 64 S0N O37 HO37 SING N N 65 S0N C38 N40 SING N N 66 S0N C38 O39 DOUB N N 67 S0N N40 C41 SING N N 68 S0N N40 HN40 SING N N 69 S0N C41 C42 SING N N 70 S0N C41 H41 SING N N 71 S0N C41 H41A SING N N 72 S0N C42 C43 SING N N 73 S0N C42 H42 SING N N 74 S0N C42 H42A SING N N 75 S0N C43 O44 DOUB N N 76 S0N C43 N45 SING N N 77 S0N N45 C46 SING N N 78 S0N N45 HN45 SING N N 79 S0N C46 C47 SING N N 80 S0N C46 H46 SING N N 81 S0N C46 H46A SING N N 82 S0N C47 N48 SING N N 83 S0N C47 H47 SING N N 84 S0N C47 H47A SING N N 85 S0N N48 C49 SING N N 86 S0N N48 HN48 SING N N 87 S0N O50 C49 DOUB N N 88 S0N C49 C51 SING N N 89 S0N C51 C52 SING N N 90 S0N C51 H51 SING N N 91 S0N C51 H51A SING N N 92 S0N C52 C53 SING N N 93 S0N C52 H52 SING N N 94 S0N C52 H52A SING N N 95 S0N C53 O54 DOUB N N 96 S0N C53 C55 SING N N 97 S0N C60 C55 DOUB Y N 98 S0N C55 C56 SING Y N 99 S0N C56 C57 DOUB Y N 100 S0N C56 H56 SING N N 101 S0N C58 C57 SING Y N 102 S0N C57 H57 SING N N 103 S0N C59 C58 DOUB Y N 104 S0N C58 H58 SING N N 105 S0N C60 C59 SING Y N 106 S0N C59 H59 SING N N 107 S0N C61 C60 SING N N 108 S0N O62 C61 DOUB N N 109 S0N O63 C61 SING N N 110 S0N O63 HO63 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 S0N SMILES ACDLabs 12.01 "O=C(O)c1ccccc1C(=O)CCC(=O)NCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4OP(=O)(O)O" S0N InChI InChI 1.03 ;InChI=1S/C32H45N8O20P3/c1-32(2,26(45)29(46)36-10-9-22(43)35-12-11-34-21(42)8-7-19(41)17-5-3-4-6-18(17)31(47)48)14-57-63(54,55)60-62(52,53)56-13-20-25(59-61(49,50)51)24(44)30(58-20)40-16-39-23-27(33)37-15-38-28(23)40/h3-6,15-16,20,24-26,30,44-45H,7-14H2,1-2H3,(H,34,42)(H,35,43)(H,36,46)(H,47,48)(H,52,53)(H,54,55)(H2,33,37,38)(H2,49,50,51)/t20-,24-,25-,26+,30-/m1/s1 ; S0N InChIKey InChI 1.03 QCTNXUGGWNSKFY-HSJNEKGZSA-N S0N SMILES_CANONICAL CACTVS 3.370 "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)NCCNC(=O)CCC(=O)c4ccccc4C(O)=O" S0N SMILES CACTVS 3.370 "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)NCCNC(=O)CCC(=O)c4ccccc4C(O)=O" S0N SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC(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)[C@H](C(=O)NCCC(=O)NCCNC(=O)CCC(=O)c4ccccc4C(=O)O)O" S0N SMILES "OpenEye OEToolkits" 1.7.2 "CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCNC(=O)CCC(=O)c4ccccc4C(=O)O)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 S0N "SYSTEMATIC NAME" ACDLabs 12.01 ;2-{(3R,5R,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-10,14,19,22-tetraoxo-2,4,6-trioxa-11,15,18-triaza-3lambda~5~,5lambda~5~-diphosphadocosan-22-yl}benzoic acid (non-preferred name) ; S0N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 ;2-[4-[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]ethylamino]-4-oxidanylidene-butanoyl]benzoic acid ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S0N "Create component" 2011-08-05 RCSB #