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" # 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 #