data_FAQ
# 
_chem_comp.id                                    FAQ 
_chem_comp.name                                  "Phenylacetyl coenzyme A" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAC 
_chem_comp.formula                               "C29 H42 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                     2010-12-03 
_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                        885.667 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FAQ 
_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        3PMQ 
_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 
FAQ N1A  N1A  N 0 1 Y N N -38.033 52.442 -29.100 -7.296  -7.653 0.189  N1A  FAQ 1  
FAQ O1A  O1A  O 0 1 N N N -37.496 57.248 -37.985 -5.396  2.710  2.404  O1A  FAQ 2  
FAQ P1A  P1A  P 0 1 N N N -37.772 56.026 -37.188 -4.947  2.724  0.993  P1A  FAQ 3  
FAQ C1B  C1B  C 0 1 N N N -33.580 43.671 -28.160 13.318  -1.746 -0.955 C1B  FAQ 4  
FAQ C1D  C1D  C 0 1 N N R -37.154 55.833 -32.792 -7.198  -2.497 -0.428 C1D  FAQ 5  
FAQ S1P  S1P  S 0 1 N N N -34.682 44.236 -29.392 12.356  -0.750 -1.961 S1P  FAQ 6  
FAQ C2A  C2A  C 0 1 Y N N -37.237 53.506 -29.022 -7.401  -6.953 -0.926 C2A  FAQ 7  
FAQ O2A  O2A  O 0 1 N N N -38.613 54.953 -37.760 -5.502  4.049  0.266  O2A  FAQ 8  
FAQ P2A  P2A  P 0 1 N N N -35.686 54.154 -37.486 -2.189  3.449  1.802  P2A  FAQ 9  
FAQ C2B  C2B  C 0 1 N N N -33.441 42.162 -27.929 14.559  -2.399 -1.507 C2B  FAQ 10 
FAQ C2D  C2D  C 0 1 N N R -35.944 55.954 -33.731 -8.666  -2.066 -0.643 C2D  FAQ 11 
FAQ O2D  O2D  O 0 1 N N N -34.715 55.507 -33.135 -9.182  -2.634 -1.849 O2D  FAQ 12 
FAQ C2P  C2P  C 0 1 N N N -34.746 46.039 -29.173 11.063  -0.274 -0.787 C2P  FAQ 13 
FAQ N3A  N3A  N 0 1 Y N N -37.073 54.323 -30.052 -7.360  -5.637 -0.941 N3A  FAQ 14 
FAQ O3A  O3A  O 0 1 N N N -36.375 55.385 -36.771 -3.338  2.719  0.943  O3A  FAQ 15 
FAQ C3B  C3B  C 0 1 Y N N -33.931 41.795 -26.531 15.220  -3.216 -0.427 C3B  FAQ 16 
FAQ C3D  C3D  C 0 1 N N S -35.975 57.464 -34.060 -8.593  -0.527 -0.757 C3D  FAQ 17 
FAQ O3D  O3D  O 0 1 N N N -35.251 58.232 -33.102 -9.062  -0.097 -2.037 O3D  FAQ 18 
FAQ P3D  P3D  P 0 1 N N N -33.730 58.603 -33.358 -10.297 0.919  -2.222 P3D  FAQ 19 
FAQ C3P  C3P  C 0 1 N N N -33.550 46.692 -29.859 10.057  0.646  -1.482 C3P  FAQ 20 
FAQ C4A  C4A  C 0 1 Y N N -37.711 54.107 -31.222 -7.209  -4.952 0.188  C4A  FAQ 21 
FAQ O4A  O4A  O 0 1 N N N -34.322 54.082 -36.921 -1.965  2.654  3.184  O4A  FAQ 22 
FAQ C4B  C4B  C 0 1 Y N N -35.204 41.240 -26.373 14.876  -4.544 -0.257 C4B  FAQ 23 
FAQ C4D  C4D  C 0 1 N N R -37.462 57.836 -33.856 -7.090  -0.210 -0.597 C4D  FAQ 24 
FAQ O4D  O4D  O 0 1 N N N -37.849 57.024 -32.696 -6.551  -1.334 0.133  O4D  FAQ 25 
FAQ N4P  N4P  N 0 1 N N N -33.649 46.531 -31.322 9.010   1.031  -0.531 N4P  FAQ 26 
FAQ O57  O57  O 0 1 N N N -32.947 44.464 -27.469 13.001  -1.926 0.202  O57  FAQ 27 
FAQ C5A  C5A  C 0 1 Y N N -38.546 52.999 -31.335 -7.094  -5.651 1.401  C5A  FAQ 28 
FAQ O5A  O5A  O 0 1 N N N -35.831 54.212 -38.950 -2.602  4.840  2.095  O5A  FAQ 29 
FAQ C5B  C5B  C 0 1 Y N N -35.656 40.902 -25.115 15.482  -5.294 0.734  C5B  FAQ 30 
FAQ C5D  C5D  C 0 1 N N N -38.356 57.741 -35.141 -6.900  1.083  0.200  C5D  FAQ 31 
FAQ O5D  O5D  O 0 1 N N N -38.377 56.403 -35.738 -5.512  1.420  0.237  O5D  FAQ 32 
FAQ C5P  C5P  C 0 1 N N N -33.318 47.510 -32.140 8.009   1.844  -0.924 C5P  FAQ 33 
FAQ O5P  O5P  O 0 1 N N N -32.893 48.610 -31.766 7.975   2.257  -2.064 O5P  FAQ 34 
FAQ C6A  C6A  C 0 1 Y N N -38.698 52.156 -30.245 -7.143  -7.055 1.365  C6A  FAQ 35 
FAQ N6A  N6A  N 0 1 N N N -39.524 51.113 -30.362 -7.034  -7.798 2.528  N6A  FAQ 36 
FAQ O6A  O6A  O 0 1 N N N -36.568 52.897 -37.030 -0.816  3.463  0.962  O6A  FAQ 37 
FAQ C6B  C6B  C 0 1 Y N N -33.095 41.986 -25.434 16.174  -2.639 0.391  C6B  FAQ 38 
FAQ C6P  C6P  C 0 1 N N N -33.511 47.180 -33.615 6.933   2.241  0.053  C6P  FAQ 39 
FAQ N7A  N7A  N 0 1 Y N N -39.069 52.981 -32.556 -6.951  -4.728 2.382  N7A  FAQ 40 
FAQ O7A  O7A  O 0 1 N N N -33.388 59.677 -32.206 -11.647 0.225  -1.686 O7A  FAQ 41 
FAQ C7B  C7B  C 0 1 Y N N -33.557 41.641 -24.178 16.779  -3.388 1.381  C7B  FAQ 42 
FAQ C7P  C7P  C 0 1 N N N -32.592 48.046 -34.517 5.927   3.161  -0.641 C7P  FAQ 43 
FAQ C8A  C8A  C 0 1 Y N N -38.583 54.025 -33.212 -6.971  -3.535 1.861  C8A  FAQ 44 
FAQ O8A  O8A  O 0 1 N N N -33.651 59.409 -34.777 -10.039 2.155  -1.451 O8A  FAQ 45 
FAQ C8B  C8B  C 0 1 Y N N -34.834 41.106 -24.010 16.432  -4.715 1.555  C8B  FAQ 46 
FAQ N8P  N8P  N 0 1 N N N -33.225 49.339 -34.817 4.881   3.546  0.309  N8P  FAQ 47 
FAQ N9A  N9A  N 0 1 Y N N -37.753 54.700 -32.422 -7.128  -3.621 0.510  N9A  FAQ 48 
FAQ O9A  O9A  O 0 1 N N N -32.898 57.394 -33.273 -10.463 1.283  -3.781 O9A  FAQ 49 
FAQ C9P  C9P  C 0 1 N N N -34.145 49.459 -35.772 3.880   4.359  -0.084 C9P  FAQ 50 
FAQ O9P  O9P  O 0 1 N N N -34.550 48.516 -36.452 3.895   4.846  -1.194 O9P  FAQ 51 
FAQ CAP  CAP  C 0 1 N N R -34.691 50.872 -35.981 2.743   4.662  0.857  CAP  FAQ 52 
FAQ OAP  OAP  O 0 1 N N N -33.834 51.812 -35.309 3.077   4.210  2.171  OAP  FAQ 53 
FAQ CBP  CBP  C 0 1 N N N -36.143 50.994 -35.474 1.479   3.946  0.378  CBP  FAQ 54 
FAQ CCP  CCP  C 0 1 N N N -36.651 52.443 -35.667 0.364   4.132  1.410  CCP  FAQ 55 
FAQ CDP  CDP  C 0 1 N N N -36.217 50.676 -33.966 1.036   4.535  -0.963 CDP  FAQ 56 
FAQ CEP  CEP  C 0 1 N N N -37.083 50.048 -36.246 1.772   2.454  0.207  CEP  FAQ 57 
FAQ H1D  H1D  H 0 1 N N N -36.597 55.524 -31.895 -6.736  -2.767 -1.378 H1D  FAQ 58 
FAQ H2A  H2A  H 0 1 N N N -36.714 53.708 -28.099 -7.525  -7.479 -1.861 H2A  FAQ 59 
FAQ HO2A HO2A H 0 0 N N N -38.892 55.201 -38.634 -5.246  4.124  -0.663 HO2A FAQ 60 
FAQ H2B  H2B  H 0 1 N N N -34.043 41.624 -28.676 14.288  -3.049 -2.339 H2B  FAQ 61 
FAQ H2BA H2BA H 0 0 N N N -32.383 41.876 -28.029 15.250  -1.631 -1.855 H2BA FAQ 62 
FAQ H2D  H2D  H 0 1 N N N -35.996 55.311 -34.622 -9.279  -2.360 0.209  H2D  FAQ 63 
FAQ HO2D HO2D H 0 0 N N N -34.006 55.605 -33.759 -9.193  -3.601 -1.855 HO2D FAQ 64 
FAQ H2P  H2P  H 0 1 N N N -35.675 46.426 -29.617 10.551  -1.167 -0.428 H2P  FAQ 65 
FAQ H2PA H2PA H 0 0 N N N -34.722 46.275 -28.099 11.513  0.251  0.056  H2PA FAQ 66 
FAQ H3D  H3D  H 0 1 N N N -35.550 57.657 -35.056 -9.170  -0.058 0.040  H3D  FAQ 67 
FAQ H3P  H3P  H 0 1 N N N -33.533 47.764 -29.613 10.568  1.539  -1.840 H3P  FAQ 68 
FAQ H3PA H3PA H 0 0 N N N -32.625 46.215 -29.504 9.607   0.122  -2.325 H3PA FAQ 69 
FAQ HO4A HO4A H 0 0 N N N -33.686 54.083 -37.627 -1.692  1.733  3.068  HO4A FAQ 70 
FAQ H4B  H4B  H 0 1 N N N -35.833 41.076 -27.235 14.134  -4.996 -0.898 H4B  FAQ 71 
FAQ H4D  H4D  H 0 1 N N N -37.622 58.905 -33.654 -6.613  -0.128 -1.573 H4D  FAQ 72 
FAQ HN4P HN4P H 0 0 N N N -33.973 45.664 -31.700 9.038   0.702  0.380  HN4P FAQ 73 
FAQ H5B  H5B  H 0 1 N N N -36.642 40.481 -24.987 15.213  -6.331 0.867  H5B  FAQ 74 
FAQ H5D  H5D  H 0 1 N N N -39.386 58.009 -34.863 -7.457  1.889  -0.278 H5D  FAQ 75 
FAQ H5DA H5DA H 0 0 N N N -37.959 58.444 -35.888 -7.267  0.940  1.216  H5DA FAQ 76 
FAQ HN6A HN6A H 0 0 N N N -39.556 50.614 -29.496 -6.922  -7.349 3.381  HN6A FAQ 77 
FAQ HN6B HN6B H 0 0 N N N -40.441 51.438 -30.593 -7.070  -8.766 2.490  HN6B FAQ 78 
FAQ H6B  H6B  H 0 1 N N N -32.104 42.396 -25.562 16.445  -1.603 0.255  H6B  FAQ 79 
FAQ H6P  H6P  H 0 1 N N N -33.268 46.119 -33.776 6.422   1.348  0.412  H6P  FAQ 80 
FAQ H6PA H6PA H 0 0 N N N -34.559 47.374 -33.887 7.383   2.765  0.896  H6PA FAQ 81 
FAQ HO7A HO7A H 0 0 N N N -33.220 60.524 -32.602 -11.879 -0.593 -2.147 HO7A FAQ 82 
FAQ H7B  H7B  H 0 1 N N N -32.922 41.787 -23.317 17.525  -2.938 2.020  H7B  FAQ 83 
FAQ H7P  H7P  H 0 1 N N N -31.641 48.225 -33.994 6.439   4.054  -1.000 H7P  FAQ 84 
FAQ H7PA H7PA H 0 0 N N N -32.406 47.510 -35.459 5.477   2.636  -1.484 H7PA FAQ 85 
FAQ H8A  H8A  H 0 1 N N N -38.824 54.287 -34.232 -6.878  -2.614 2.417  H8A  FAQ 86 
FAQ H8B  H8B  H 0 1 N N N -35.186 40.850 -23.022 16.905  -5.301 2.329  H8B  FAQ 87 
FAQ HN8P HN8P H 0 0 N N N -32.958 50.147 -34.292 4.908   3.216  1.221  HN8P FAQ 88 
FAQ HO9A HO9A H 0 0 N N N -32.430 57.273 -34.091 -11.191 1.893  -3.967 HO9A FAQ 89 
FAQ HAP  HAP  H 0 1 N N N -34.704 51.093 -37.058 2.565   5.738  0.877  HAP  FAQ 90 
FAQ HOAP HOAP H 0 0 N N N -34.168 52.692 -35.435 3.249   3.260  2.228  HOAP FAQ 91 
FAQ HCP  HCP  H 0 1 N N N -36.036 53.109 -35.044 0.155   5.195  1.531  HCP  FAQ 92 
FAQ HCPA HCPA H 0 0 N N N -37.705 52.483 -35.355 0.680   3.712  2.365  HCPA FAQ 93 
FAQ HDP  HDP  H 0 1 N N N -37.258 50.768 -33.622 1.796   4.334  -1.717 HDP  FAQ 94 
FAQ HDPA HDPA H 0 0 N N N -35.862 49.650 -33.790 0.093   4.080  -1.267 HDPA FAQ 95 
FAQ HDPB HDPB H 0 0 N N N -35.584 51.384 -33.411 0.902   5.612  -0.860 HDPB FAQ 96 
FAQ HEP  HEP  H 0 1 N N N -38.109 50.157 -35.864 2.088   2.034  1.162  HEP  FAQ 97 
FAQ HEPA HEPA H 0 0 N N N -37.062 50.303 -37.316 0.872   1.944  -0.135 HEPA FAQ 98 
FAQ HEPB HEPB H 0 0 N N N -36.750 49.009 -36.110 2.566   2.322  -0.528 HEPB FAQ 99 
# 
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 
FAQ C6A N1A  DOUB Y N 1   
FAQ N1A C2A  SING Y N 2   
FAQ O1A P1A  DOUB N N 3   
FAQ O2A P1A  SING N N 4   
FAQ P1A O3A  SING N N 5   
FAQ P1A O5D  SING N N 6   
FAQ S1P C1B  SING N N 7   
FAQ C1B C2B  SING N N 8   
FAQ C1B O57  DOUB N N 9   
FAQ C2D C1D  SING N N 10  
FAQ C1D O4D  SING N N 11  
FAQ C1D N9A  SING N N 12  
FAQ C1D H1D  SING N N 13  
FAQ S1P C2P  SING N N 14  
FAQ N3A C2A  DOUB Y N 15  
FAQ C2A H2A  SING N N 16  
FAQ O2A HO2A SING N N 17  
FAQ O5A P2A  DOUB N N 18  
FAQ P2A O6A  SING N N 19  
FAQ P2A O4A  SING N N 20  
FAQ P2A O3A  SING N N 21  
FAQ C2B C3B  SING N N 22  
FAQ C2B H2B  SING N N 23  
FAQ C2B H2BA SING N N 24  
FAQ C3D C2D  SING N N 25  
FAQ C2D O2D  SING N N 26  
FAQ C2D H2D  SING N N 27  
FAQ O2D HO2D SING N N 28  
FAQ C3P C2P  SING N N 29  
FAQ C2P H2P  SING N N 30  
FAQ C2P H2PA SING N N 31  
FAQ C4A N3A  SING Y N 32  
FAQ C3B C4B  DOUB Y N 33  
FAQ C3B C6B  SING Y N 34  
FAQ C3D C4D  SING N N 35  
FAQ C3D O3D  SING N N 36  
FAQ C3D H3D  SING N N 37  
FAQ P3D O3D  SING N N 38  
FAQ O8A P3D  DOUB N N 39  
FAQ P3D O9A  SING N N 40  
FAQ P3D O7A  SING N N 41  
FAQ N4P C3P  SING N N 42  
FAQ C3P H3P  SING N N 43  
FAQ C3P H3PA SING N N 44  
FAQ N9A C4A  SING Y N 45  
FAQ C5A C4A  DOUB Y N 46  
FAQ O4A HO4A SING N N 47  
FAQ C4B C5B  SING Y N 48  
FAQ C4B H4B  SING N N 49  
FAQ C5D C4D  SING N N 50  
FAQ C4D O4D  SING N N 51  
FAQ C4D H4D  SING N N 52  
FAQ C5P N4P  SING N N 53  
FAQ N4P HN4P SING N N 54  
FAQ N7A C5A  SING Y N 55  
FAQ C5A C6A  SING Y N 56  
FAQ C5B C8B  DOUB Y N 57  
FAQ C5B H5B  SING N N 58  
FAQ O5D C5D  SING N N 59  
FAQ C5D H5D  SING N N 60  
FAQ C5D H5DA SING N N 61  
FAQ C6P C5P  SING N N 62  
FAQ C5P O5P  DOUB N N 63  
FAQ N6A C6A  SING N N 64  
FAQ N6A HN6A SING N N 65  
FAQ N6A HN6B SING N N 66  
FAQ O6A CCP  SING N N 67  
FAQ C6B C7B  DOUB Y N 68  
FAQ C6B H6B  SING N N 69  
FAQ C7P C6P  SING N N 70  
FAQ C6P H6P  SING N N 71  
FAQ C6P H6PA SING N N 72  
FAQ C8A N7A  DOUB Y N 73  
FAQ O7A HO7A SING N N 74  
FAQ C7B C8B  SING Y N 75  
FAQ C7B H7B  SING N N 76  
FAQ N8P C7P  SING N N 77  
FAQ C7P H7P  SING N N 78  
FAQ C7P H7PA SING N N 79  
FAQ C8A N9A  SING Y N 80  
FAQ C8A H8A  SING N N 81  
FAQ C8B H8B  SING N N 82  
FAQ C9P N8P  SING N N 83  
FAQ N8P HN8P SING N N 84  
FAQ O9A HO9A SING N N 85  
FAQ O9P C9P  DOUB N N 86  
FAQ CAP C9P  SING N N 87  
FAQ CAP CBP  SING N N 88  
FAQ CAP OAP  SING N N 89  
FAQ CAP HAP  SING N N 90  
FAQ OAP HOAP SING N N 91  
FAQ CEP CBP  SING N N 92  
FAQ CCP CBP  SING N N 93  
FAQ CBP CDP  SING N N 94  
FAQ CCP HCP  SING N N 95  
FAQ CCP HCPA SING N N 96  
FAQ CDP HDP  SING N N 97  
FAQ CDP HDPA SING N N 98  
FAQ CDP HDPB SING N N 99  
FAQ CEP HEP  SING N N 100 
FAQ CEP HEPA SING N N 101 
FAQ CEP HEPB SING N N 102 
# 
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 
FAQ 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)Cc4ccccc4" 
FAQ 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)NCCSC(=O)Cc4ccccc4" 
FAQ 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)NCCSC(=O)Cc4ccccc4" 
FAQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "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)NCCSC(=O)Cc4ccccc4)O" 
FAQ SMILES           "OpenEye OEToolkits" 1.7.0 "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)Cc4ccccc4)O" 
FAQ InChI            InChI                1.03  
;InChI=1S/C29H42N7O17P3S/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-57-20(38)12-17-6-4-3-5-7-17)14-50-56(47,48)53-55(45,46)49-13-18-23(52-54(42,43)44)22(39)28(51-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1
;
FAQ InChIKey         InChI                1.03  ZIGIFDRJFZYEEQ-CECATXLMSA-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 
FAQ "SYSTEMATIC NAME" ACDLabs              12.01 
;S-{(3S,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} phenylethanethioate (non-preferred name)
;
FAQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 
"S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-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] 2-phenylethanethioate" 
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loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
FAQ "Create component"     2010-12-03 RCSB 
FAQ "Modify aromatic_flag" 2011-06-04 RCSB 
FAQ "Modify descriptor"    2011-06-04 RCSB 
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