data_4KX # _chem_comp.id 4KX _chem_comp.name "1,5 Dienoyl-CoA" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H42 N7 O17 P3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Cyclohex-1,5-diene-1-carbonyl-CoA" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-04-01 _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 873.656 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4KX _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 4Z3W _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 4KX N1A N1 N 0 1 Y N N 64.941 55.002 -9.339 6.912 -7.576 1.190 N1A 4KX 1 4KX O1A O1 O 0 1 N N N 58.922 48.487 -8.923 4.139 1.968 -2.818 O1A 4KX 2 4KX P1A P1 P 0 1 N N N 57.780 49.499 -8.949 4.462 2.499 -1.333 P1A 4KX 3 4KX C1B C1 C 0 1 N N N 52.109 41.914 1.047 -13.563 -1.721 -0.869 C1B 4KX 4 4KX C1D C2 C 0 1 N N R 60.465 53.106 -11.034 7.056 -2.431 0.487 C1D 4KX 5 4KX S1P S1 S 0 1 N N N 52.645 41.069 -0.402 -12.546 -1.408 0.535 S1P 4KX 6 4KX C2A C3 C 0 1 Y N N 64.154 55.357 -10.359 7.410 -6.647 1.986 C2A 4KX 7 4KX O2A O2 O 0 1 N N N 56.628 49.039 -9.770 5.295 3.720 -1.415 O2A 4KX 8 4KX P2A P2 P 0 1 N N N 56.218 50.610 -6.764 2.019 4.045 -0.676 P2A 4KX 9 4KX C2B C4 C 0 1 N N N 50.702 41.670 1.415 -14.783 -2.543 -0.729 C2B 4KX 10 4KX C2D C5 C 0 1 N N R 60.015 51.815 -11.711 8.505 -2.100 0.067 C2D 4KX 11 4KX O2D O3 O 0 1 N N N 60.726 51.566 -12.918 9.417 -2.419 1.120 O2D 4KX 12 4KX C2P C6 C 0 1 N N N 54.287 41.798 -0.704 -11.259 -0.391 -0.229 C2P 4KX 13 4KX N3A N2 N 0 1 Y N N 63.021 54.790 -10.780 7.381 -5.366 1.683 N3A 4KX 14 4KX O3A O4 O 0 1 N N N 57.302 49.660 -7.441 3.083 2.841 -0.574 O3A 4KX 15 4KX C3B C7 C 0 1 N N N 49.848 40.802 0.663 -15.160 -3.099 0.589 C3B 4KX 16 4KX C3D C8 C 0 1 N N S 58.553 52.156 -11.988 8.482 -0.577 -0.192 C3D 4KX 17 4KX O3D O5 O 0 1 N N N 58.389 52.970 -13.168 9.379 0.095 0.695 O3D 4KX 18 4KX P3D P3 P 0 1 N N N 57.433 52.629 -14.431 10.602 1.007 0.181 P3D 4KX 19 4KX C3P C9 C 0 1 N N N 54.245 43.295 -0.949 -10.231 0.014 0.830 C3P 4KX 20 4KX C4A C10 C 0 1 Y N N 62.702 53.738 -10.017 6.838 -4.952 0.543 C4A 4KX 21 4KX O4A O6 O 0 1 N N N 55.325 51.240 -7.768 1.736 4.334 -2.099 O4A 4KX 22 4KX C4B C11 C 0 1 N N N 48.591 40.626 1.022 -16.001 -4.121 0.654 C4B 4KX 23 4KX C4D C12 C 0 1 N N R 58.145 52.936 -10.741 7.022 -0.168 0.102 C4D 4KX 24 4KX O4D O7 O 0 1 N N N 59.359 53.568 -10.280 6.254 -1.376 -0.089 O4D 4KX 25 4KX N4P N3 N 0 1 N N N 55.585 43.844 -1.115 -9.190 0.837 0.211 N4P 4KX 26 4KX O57 O8 O 0 1 N N N 52.856 42.628 1.682 -13.260 -1.262 -1.954 O57 4KX 27 4KX O5A O9 O 0 1 N N N 56.998 51.607 -5.894 2.627 5.359 0.028 O5A 4KX 28 4KX C5B C13 C 0 1 N N N 47.917 41.272 2.183 -16.572 -4.719 -0.604 C5B 4KX 29 4KX C5D C14 C 0 1 N N N 57.554 52.106 -9.627 6.564 0.914 -0.877 C5D 4KX 30 4KX O5D O10 O 0 1 N N N 58.353 50.928 -9.376 5.256 1.361 -0.516 O5D 4KX 31 4KX C5M C15 C 0 1 Y N N 63.417 53.245 -8.940 6.294 -5.902 -0.339 C5M 4KX 32 4KX C5P C16 C 0 1 N N N 56.267 43.744 -2.257 -8.173 1.311 0.958 C5P 4KX 33 4KX O5P O11 O 0 1 N N N 55.813 43.175 -3.249 -8.120 1.056 2.142 O5P 4KX 34 4KX C6A C17 C 0 1 Y N N 64.598 53.929 -8.594 6.349 -7.257 0.029 C6A 4KX 35 4KX N6A N4 N 0 1 N N N 65.381 53.584 -7.570 5.830 -8.237 -0.799 N6A 4KX 36 4KX O6A O12 O 0 1 N N N 55.370 49.632 -5.850 0.656 3.620 0.067 O6A 4KX 37 4KX C6B C18 C 0 1 N N N 48.800 42.240 2.957 -16.804 -3.626 -1.646 C6B 4KX 38 4KX C6P C19 C 0 1 N N N 57.650 44.355 -2.290 -7.101 2.157 0.321 C6P 4KX 39 4KX N7A N5 N 0 1 Y N N 62.777 52.149 -8.377 5.813 -5.224 -1.409 N7A 4KX 40 4KX O7A O13 O 0 1 N N N 56.051 53.129 -14.196 10.089 2.047 -0.738 O7A 4KX 41 4KX C7B C20 C 0 1 N N N 50.220 42.313 2.487 -15.563 -2.786 -1.797 C7B 4KX 42 4KX C7P C21 C 0 1 N N N 57.796 45.518 -1.344 -6.074 2.562 1.380 C7P 4KX 43 4KX C8A C22 C 0 1 Y N N 61.700 52.014 -9.116 6.022 -3.950 -1.244 C8A 4KX 44 4KX O8A O14 O 0 1 N N N 57.505 51.115 -14.620 11.316 1.708 1.442 O8A 4KX 45 4KX N8P N6 N 0 1 N N N 56.765 46.522 -1.565 -5.032 3.385 0.761 N8P 4KX 46 4KX N9A N7 N 0 1 Y N N 61.585 52.941 -10.116 6.652 -3.731 -0.055 N9A 4KX 47 4KX O9A O15 O 0 1 N N N 58.105 53.276 -15.652 11.669 0.084 -0.596 O9A 4KX 48 4KX C9P C23 C 0 1 N N N 56.947 47.557 -2.382 -4.015 3.859 1.508 C9P 4KX 49 4KX O9P O16 O 0 1 N N N 57.952 47.695 -3.070 -4.011 3.683 2.708 O9P 4KX 50 4KX CAP C24 C 0 1 N N R 55.837 48.595 -2.430 -2.883 4.607 0.852 CAP 4KX 51 4KX OAP O17 O 0 1 N N N 54.965 48.464 -1.325 -3.239 4.922 -0.496 OAP 4KX 52 4KX CBP C25 C 0 1 N N N 55.044 48.462 -3.754 -1.625 3.736 0.857 CBP 4KX 53 4KX CCP C26 C 0 1 N N N 55.996 48.755 -4.911 -0.519 4.433 0.062 CCP 4KX 54 4KX CDP C27 C 0 1 N N N 53.886 49.468 -3.787 -1.160 3.522 2.299 CDP 4KX 55 4KX CEP C28 C 0 1 N N N 54.496 47.038 -3.905 -1.939 2.383 0.216 CEP 4KX 56 4KX H14 H1 H 0 1 N N N 58.687 47.730 -9.447 3.596 1.169 -2.841 H14 4KX 57 4KX H1D H2 H 0 1 N N N 60.729 53.839 -11.811 6.963 -2.428 1.573 H1D 4KX 58 4KX H2A H3 H 0 1 N N N 64.479 56.221 -10.920 7.859 -6.950 2.921 H2A 4KX 59 4KX H2D H4 H 0 1 N N N 60.085 50.970 -11.010 8.771 -2.638 -0.843 H2D 4KX 60 4KX HO2D H5 H 0 0 N N N 61.630 51.357 -12.716 9.426 -3.355 1.363 HO2D 4KX 61 4KX H2PA H6 H 0 0 N N N 54.727 41.312 -1.587 -10.764 -0.961 -1.016 H2PA 4KX 62 4KX H2P H7 H 0 1 N N N 54.921 41.606 0.174 -11.710 0.504 -0.659 H2P 4KX 63 4KX H3B H8 H 0 1 N N N 50.235 40.288 -0.204 -14.750 -2.675 1.493 H3B 4KX 64 4KX H3D H9 H 0 1 N N N 57.961 51.232 -12.060 8.738 -0.362 -1.230 H3D 4KX 65 4KX H3PA H10 H 0 0 N N N 53.761 43.785 -0.091 -10.726 0.584 1.616 H3PA 4KX 66 4KX H3P H11 H 0 1 N N N 53.662 43.492 -1.861 -9.781 -0.881 1.259 H3P 4KX 67 4KX H4B H12 H 0 1 N N N 47.997 39.953 0.421 -16.279 -4.528 1.615 H4B 4KX 68 4KX H4D H13 H 0 1 N N N 57.416 53.706 -11.033 6.926 0.184 1.130 H4D 4KX 69 4KX HN4P H14 H 0 0 N N N 56.010 44.314 -0.342 -9.232 1.041 -0.737 HN4P 4KX 70 4KX H13 H15 H 0 1 N N N 56.774 52.494 -6.150 2.837 5.242 0.965 H13 4KX 71 4KX H5B H16 H 0 1 N N N 47.043 41.825 1.810 -15.874 -5.456 -1.003 H5B 4KX 72 4KX H39 H17 H 0 1 N N N 47.584 40.482 2.872 -17.519 -5.207 -0.375 H39 4KX 73 4KX H5D H18 H 0 1 N N N 57.511 52.713 -8.711 7.258 1.755 -0.840 H5D 4KX 74 4KX H5DA H19 H 0 0 N N N 56.537 51.797 -9.910 6.543 0.505 -1.887 H5DA 4KX 75 4KX HN6A H20 H 0 0 N N N 66.152 54.218 -7.511 5.874 -9.169 -0.534 HN6A 4KX 76 4KX HN6B H21 H 0 0 N N N 64.854 53.620 -6.721 5.422 -7.992 -1.644 HN6B 4KX 77 4KX H6B H22 H 0 1 N N N 48.360 43.245 2.873 -17.051 -4.085 -2.603 H6B 4KX 78 4KX H37 H23 H 0 1 N N N 48.805 41.929 4.012 -17.629 -2.990 -1.326 H37 4KX 79 4KX H6P H24 H 0 1 N N N 58.382 43.582 -2.013 -6.607 1.587 -0.465 H6P 4KX 80 4KX H6PA H25 H 0 0 N N N 57.855 44.705 -3.312 -7.552 3.052 -0.108 H6PA 4KX 81 4KX H7B H26 H 0 1 N N N 50.904 42.928 3.053 -15.298 -2.381 -2.763 H7B 4KX 82 4KX H7PA H27 H 0 0 N N N 57.719 45.149 -0.311 -6.568 3.132 2.167 H7PA 4KX 83 4KX H7P H28 H 0 1 N N N 58.783 45.980 -1.496 -5.623 1.667 1.809 H7P 4KX 84 4KX H8A H29 H 0 1 N N N 60.968 51.238 -8.949 5.739 -3.179 -1.945 H8A 4KX 85 4KX H19 H30 H 0 1 N N N 56.632 50.745 -14.553 12.064 2.274 1.206 H19 4KX 86 4KX HN8P H31 H 0 0 N N N 55.891 46.431 -1.087 -5.074 3.589 -0.186 HN8P 4KX 87 4KX HO9A H32 H 0 0 N N N 57.507 53.896 -16.052 12.048 -0.621 -0.054 HO9A 4KX 88 4KX HAP H33 H 0 1 N N N 56.301 49.592 -2.416 -2.690 5.528 1.402 HAP 4KX 89 4KX HOAP H34 H 0 0 N N N 55.460 48.547 -0.519 -3.425 4.148 -1.045 HOAP 4KX 90 4KX HCPA H35 H 0 0 N N N 56.260 47.812 -5.413 -0.296 5.397 0.519 HCPA 4KX 91 4KX HCP H36 H 0 1 N N N 56.908 49.230 -4.521 -0.851 4.586 -0.965 HCP 4KX 92 4KX HDP H37 H 0 1 N N N 53.196 49.262 -2.955 -1.915 2.957 2.845 HDP 4KX 93 4KX HDPA H38 H 0 0 N N N 54.284 50.489 -3.688 -0.221 2.968 2.299 HDPA 4KX 94 4KX HDPB H39 H 0 0 N N N 53.347 49.375 -4.741 -1.011 4.489 2.780 HDPB 4KX 95 4KX HEPB H40 H 0 0 N N N 53.809 46.819 -3.075 -2.271 2.536 -0.811 HEPB 4KX 96 4KX HEPA H41 H 0 0 N N N 53.956 46.952 -4.860 -1.043 1.763 0.220 HEPA 4KX 97 4KX HEP H42 H 0 1 N N N 55.330 46.321 -3.889 -2.727 1.887 0.783 HEP 4KX 98 # # 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 4KX O9A P3D SING N N 1 4KX O8A P3D SING N N 2 4KX P3D O7A DOUB N N 3 4KX P3D O3D SING N N 4 4KX O3D C3D SING N N 5 4KX O2D C2D SING N N 6 4KX C3D C2D SING N N 7 4KX C3D C4D SING N N 8 4KX C2D C1D SING N N 9 4KX C1D O4D SING N N 10 4KX C1D N9A SING N N 11 4KX N3A C2A DOUB Y N 12 4KX N3A C4A SING Y N 13 4KX C4D O4D SING N N 14 4KX C4D C5D SING N N 15 4KX C2A N1A SING Y N 16 4KX N9A C4A SING Y N 17 4KX N9A C8A SING Y N 18 4KX C4A C5M DOUB Y N 19 4KX O2A P1A DOUB N N 20 4KX C5D O5D SING N N 21 4KX O5D P1A SING N N 22 4KX N1A C6A DOUB Y N 23 4KX C8A N7A DOUB Y N 24 4KX P1A O1A SING N N 25 4KX P1A O3A SING N N 26 4KX C5M C6A SING Y N 27 4KX C5M N7A SING Y N 28 4KX C6A N6A SING N N 29 4KX O4A P2A DOUB N N 30 4KX O3A P2A SING N N 31 4KX P2A O5A SING N N 32 4KX P2A O6A SING N N 33 4KX O6A CCP SING N N 34 4KX CCP CBP SING N N 35 4KX CEP CBP SING N N 36 4KX CDP CBP SING N N 37 4KX CBP CAP SING N N 38 4KX O5P C5P DOUB N N 39 4KX O9P C9P DOUB N N 40 4KX CAP C9P SING N N 41 4KX CAP OAP SING N N 42 4KX C9P N8P SING N N 43 4KX C6P C5P SING N N 44 4KX C6P C7P SING N N 45 4KX C5P N4P SING N N 46 4KX N8P C7P SING N N 47 4KX N4P C3P SING N N 48 4KX C3P C2P SING N N 49 4KX C2P S1P SING N N 50 4KX S1P C1B SING N N 51 4KX C3B C4B DOUB N N 52 4KX C3B C2B SING N N 53 4KX C4B C5B SING N N 54 4KX C1B C2B SING N N 55 4KX C1B O57 DOUB N N 56 4KX C2B C7B DOUB N N 57 4KX C5B C6B SING N N 58 4KX C7B C6B SING N N 59 4KX O1A H14 SING N N 60 4KX C1D H1D SING N N 61 4KX C2A H2A SING N N 62 4KX C2D H2D SING N N 63 4KX O2D HO2D SING N N 64 4KX C2P H2PA SING N N 65 4KX C2P H2P SING N N 66 4KX C3B H3B SING N N 67 4KX C3D H3D SING N N 68 4KX C3P H3PA SING N N 69 4KX C3P H3P SING N N 70 4KX C4B H4B SING N N 71 4KX C4D H4D SING N N 72 4KX N4P HN4P SING N N 73 4KX O5A H13 SING N N 74 4KX C5B H5B SING N N 75 4KX C5B H39 SING N N 76 4KX C5D H5D SING N N 77 4KX C5D H5DA SING N N 78 4KX N6A HN6A SING N N 79 4KX N6A HN6B SING N N 80 4KX C6B H6B SING N N 81 4KX C6B H37 SING N N 82 4KX C6P H6P SING N N 83 4KX C6P H6PA SING N N 84 4KX C7B H7B SING N N 85 4KX C7P H7PA SING N N 86 4KX C7P H7P SING N N 87 4KX C8A H8A SING N N 88 4KX O8A H19 SING N N 89 4KX N8P HN8P SING N N 90 4KX O9A HO9A SING N N 91 4KX CAP HAP SING N N 92 4KX OAP HOAP SING N N 93 4KX CCP HCPA SING N N 94 4KX CCP HCP SING N N 95 4KX CDP HDP SING N N 96 4KX CDP HDPA SING N N 97 4KX CDP HDPB SING N N 98 4KX CEP HEPB SING N N 99 4KX CEP HEPA SING N N 100 4KX CEP HEP SING N N 101 # # 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 4KX SMILES ACDLabs 12.01 "n1c(c4c(nc1)n(C2OC(C(C2O)OP(=O)(O)O)COP(O)(OP(O)(OCC(C(C(NCCC(NCCSC(C3=CCCC=C3)=O)=O)=O)O)(C)C)=O)=O)cn4)N" 4KX InChI InChI 1.03 "InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h4,6-7,14-15,17,20-22,26,37-38H,3,5,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1" 4KX InChIKey InChI 1.03 IHXBZDHPKCDGKN-TYHXJLICSA-N 4KX SMILES_CANONICAL CACTVS 3.385 "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)C4=CCCC=C4" 4KX SMILES CACTVS 3.385 "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)C4=CCCC=C4" 4KX SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)(COP(=O)(O)OP(=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)C4=CCCC=C4)O" 4KX SMILES "OpenEye OEToolkits" 1.9.2 "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)C4=CCCC=C4)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 4KX "SYSTEMATIC NAME" ACDLabs 12.01 "S-{(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-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} cyclohexa-1,5-diene-1-carbothioate (non-preferred name)" 4KX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "S-[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]ethyl] cyclohexa-1,5-diene-1-carbothioate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4KX "Create component" 2015-04-01 EBI 4KX "Initial release" 2015-06-24 RCSB 4KX "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 4KX _pdbx_chem_comp_synonyms.name "Cyclohex-1,5-diene-1-carbonyl-CoA" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##