data_FQT # _chem_comp.id FQT _chem_comp.name "[(2~{S})-3-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-oxidanylidene-1,4-dihydropyrimidin-3-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-2-hexanoyloxy-propyl] hexanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H43 N3 O15 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-24 _chem_comp.pdbx_modified_date 2019-05-10 _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 675.557 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FQT _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6H59 _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 FQT N01 N1 N 0 1 N N N 7.677 12.669 11.139 -8.001 5.276 2.139 N01 FQT 1 FQT C02 C1 C 0 1 N N N 6.998 13.193 10.135 -7.612 3.946 2.034 C02 FQT 2 FQT C03 C2 C 0 1 N N N 7.586 13.608 8.970 -7.637 3.170 3.116 C03 FQT 3 FQT C04 C3 C 0 1 N N N 6.792 14.140 7.970 -7.212 1.724 2.963 C04 FQT 4 FQT N05 N2 N 0 1 N N N 5.462 14.269 8.156 -6.801 1.283 1.621 N05 FQT 5 FQT C06 C4 C 0 1 N N R 4.658 14.835 7.099 -6.376 -0.099 1.384 C06 FQT 6 FQT O13 O1 O 0 1 N N N 7.841 13.679 2.085 -2.461 0.285 -3.260 O13 FQT 7 FQT O14 O2 O 0 1 N N N 9.240 15.750 2.635 -0.521 -0.165 -1.710 O14 FQT 8 FQT C08 C5 C 0 1 N N R 5.528 16.117 5.428 -5.038 -1.422 0.032 C08 FQT 9 FQT C09 C6 C 0 1 N N N 6.936 16.213 4.789 -4.326 -1.299 -1.316 C09 FQT 10 FQT C19 C7 C 0 1 N N N 11.940 15.651 1.328 3.325 0.899 -1.732 C19 FQT 11 FQT C20 C8 C 0 1 N N S 12.298 16.202 -0.107 4.307 0.547 -0.613 C20 FQT 12 FQT C21 C9 C 0 1 N N N 13.307 15.381 -0.886 5.672 1.169 -0.918 C21 FQT 13 FQT C23 C10 C 0 1 N N N 13.773 14.871 -3.131 7.817 1.422 0.089 C23 FQT 14 FQT C26 C11 C 0 1 N N N 14.063 17.830 0.575 3.596 -1.538 0.296 C26 FQT 15 FQT C28 C12 C 0 1 N N N 14.682 19.245 0.326 3.677 -3.036 0.440 C28 FQT 16 FQT C29 C13 C 0 1 N N N 15.946 19.229 -0.510 2.609 -3.512 1.426 C29 FQT 17 FQT C30 C14 C 0 1 N N N 15.694 18.942 -1.995 2.691 -5.033 1.572 C30 FQT 18 FQT C31 C15 C 0 1 N N N 16.979 18.942 -2.799 1.622 -5.509 2.559 C31 FQT 19 FQT C32 C16 C 0 1 N N N 16.760 18.561 -4.283 1.704 -7.030 2.705 C32 FQT 20 FQT C33 C17 C 0 1 N N S 5.448 16.901 6.829 -6.478 -1.930 -0.179 C33 FQT 21 FQT C35 C18 C 0 1 N N R 4.415 16.342 7.432 -7.366 -0.820 0.434 C35 FQT 22 FQT C37 C19 C 0 1 N N N 4.905 13.832 9.292 -6.825 2.179 0.614 C37 FQT 23 FQT N39 N3 N 0 1 N N N 5.673 13.314 10.255 -7.210 3.448 0.804 N39 FQT 24 FQT O07 O3 O 0 1 N N N 5.324 14.851 5.730 -5.129 -0.130 0.656 O07 FQT 25 FQT O10 O4 O 0 1 N N N 6.885 15.428 3.566 -2.964 -0.924 -1.103 O10 FQT 26 FQT O12 O5 O 0 1 N N N 8.844 13.836 4.331 -1.670 -2.103 -3.064 O12 FQT 27 FQT O16 O6 O 0 1 N N N 11.252 15.589 4.315 0.396 2.180 -2.467 O16 FQT 28 FQT O17 O7 O 0 1 N N N 10.117 17.723 3.961 1.033 0.063 -3.686 O17 FQT 29 FQT O18 O8 O 0 1 N N N 11.483 16.756 2.094 2.023 0.417 -1.391 O18 FQT 30 FQT O22 O9 O 0 1 N N N 13.290 15.838 -2.221 6.570 0.936 0.198 O22 FQT 31 FQT O24 O10 O 0 1 N N N 14.974 14.632 -3.197 8.146 2.022 -0.907 O24 FQT 32 FQT O25 O11 O 0 1 N N N 12.767 17.545 0.017 4.443 -0.896 -0.524 O25 FQT 33 FQT O27 O12 O 0 1 N N N 14.664 16.993 1.249 2.769 -0.915 0.918 O27 FQT 34 FQT O34 O13 O 0 1 N N N 5.345 18.268 6.628 -6.678 -3.167 0.507 O34 FQT 35 FQT O36 O14 O 0 1 N N N 3.125 16.780 6.941 -8.455 -1.385 1.166 O36 FQT 36 FQT O38 O15 O 0 1 N N N 3.702 13.945 9.490 -6.488 1.825 -0.499 O38 FQT 37 FQT P11 P1 P 0 1 N N N 8.228 14.616 3.182 -1.916 -0.705 -2.305 P11 FQT 38 FQT P15 P2 P 0 1 N N N 10.512 16.430 3.305 0.739 0.612 -2.343 P15 FQT 39 FQT H1 H1 H 0 1 N N N 7.049 12.439 11.883 -7.990 5.848 1.355 H1 FQT 40 FQT H011 H2 H 0 0 N N N 8.144 11.841 10.829 -8.288 5.632 2.994 H011 FQT 41 FQT H031 H3 H 0 0 N N N 8.654 13.521 8.834 -7.950 3.559 4.074 H031 FQT 42 FQT H041 H4 H 0 0 N N N 6.927 13.501 7.085 -6.379 1.546 3.644 H041 FQT 43 FQT H2 H5 H 0 1 N N N 7.181 15.147 7.759 -8.042 1.095 3.283 H2 FQT 44 FQT H061 H6 H 0 0 N N N 3.688 14.321 7.031 -6.286 -0.639 2.326 H061 FQT 45 FQT H081 H7 H 0 0 N N N 4.776 16.531 4.740 -4.494 -2.109 0.680 H081 FQT 46 FQT H092 H8 H 0 0 N N N 7.693 15.803 5.473 -4.362 -2.258 -1.834 H092 FQT 47 FQT H091 H9 H 0 0 N N N 7.179 17.261 4.559 -4.821 -0.540 -1.921 H091 FQT 48 FQT H192 H10 H 0 0 N N N 11.150 14.890 1.254 3.290 1.981 -1.858 H192 FQT 49 FQT H191 H11 H 0 0 N N N 12.832 15.209 1.797 3.652 0.434 -2.662 H191 FQT 50 FQT H201 H12 H 0 0 N N N 11.362 16.210 -0.686 3.934 0.936 0.334 H201 FQT 51 FQT H211 H13 H 0 0 N N N 13.032 14.317 -0.850 6.085 0.715 -1.819 H211 FQT 52 FQT H212 H14 H 0 0 N N N 14.311 15.515 -0.457 5.555 2.242 -1.073 H212 FQT 53 FQT H282 H16 H 0 0 N N N 14.919 19.695 1.301 3.510 -3.504 -0.530 H282 FQT 54 FQT H281 H17 H 0 0 N N N 13.934 19.863 -0.191 4.663 -3.313 0.811 H281 FQT 55 FQT H292 H18 H 0 0 N N N 16.616 18.451 -0.114 2.776 -3.045 2.397 H292 FQT 56 FQT H291 H19 H 0 0 N N N 16.433 20.211 -0.423 1.622 -3.236 1.055 H291 FQT 57 FQT H301 H20 H 0 0 N N N 15.023 19.715 -2.397 2.523 -5.501 0.602 H301 FQT 58 FQT H302 H21 H 0 0 N N N 15.216 17.956 -2.090 3.677 -5.310 1.944 H302 FQT 59 FQT H311 H22 H 0 0 N N N 17.674 18.218 -2.350 1.789 -5.041 3.529 H311 FQT 60 FQT H312 H23 H 0 0 N N N 17.420 19.949 -2.756 0.636 -5.232 2.187 H312 FQT 61 FQT H321 H24 H 0 0 N N N 17.724 18.578 -4.813 1.537 -7.498 1.735 H321 FQT 62 FQT H323 H25 H 0 0 N N N 16.327 17.551 -4.342 2.691 -7.306 3.076 H323 FQT 63 FQT H322 H26 H 0 0 N N N 16.073 19.282 -4.749 0.943 -7.369 3.408 H322 FQT 64 FQT H331 H27 H 0 0 N N N 6.379 16.678 7.371 -6.689 -2.044 -1.243 H331 FQT 65 FQT H351 H28 H 0 0 N N N 4.461 16.467 8.524 -7.728 -0.141 -0.338 H351 FQT 66 FQT H391 H29 H 0 0 N N N 5.238 13.004 11.100 -7.212 4.047 0.042 H391 FQT 67 FQT H3 H30 H 0 1 N N N 8.857 12.911 4.116 -1.312 -2.801 -2.498 H3 FQT 68 FQT H4 H31 H 0 1 N N N 11.306 16.058 5.139 0.193 2.606 -1.624 H4 FQT 69 FQT H341 H32 H 0 0 N N N 5.299 18.709 7.468 -7.567 -3.532 0.408 H341 FQT 70 FQT H361 H33 H 0 0 N N N 2.436 16.336 7.421 -9.102 -1.847 0.615 H361 FQT 71 FQT C1 C20 C 0 1 N N N ? ? ? 8.806 1.219 1.207 C1 FQT 72 FQT C2 C21 C 0 1 N N N ? ? ? 10.141 1.865 0.832 C2 FQT 73 FQT C3 C22 C 0 1 N N N ? ? ? 11.145 1.659 1.968 C3 FQT 74 FQT C4 C23 C 0 1 N N N ? ? ? 12.479 2.306 1.592 C4 FQT 75 FQT C5 C24 C 0 1 N N N ? ? ? 13.483 2.099 2.728 C5 FQT 76 FQT H5 H43 H 0 1 N N N ? ? ? 8.423 1.678 2.119 H5 FQT 77 FQT H6 H34 H 0 1 N N N ? ? ? 8.953 0.151 1.373 H6 FQT 78 FQT H7 H35 H 0 1 N N N ? ? ? 10.523 1.406 -0.079 H7 FQT 79 FQT H8 H36 H 0 1 N N N ? ? ? 9.993 2.932 0.666 H8 FQT 80 FQT H9 H37 H 0 1 N N N ? ? ? 10.762 2.118 2.879 H9 FQT 81 FQT H10 H38 H 0 1 N N N ? ? ? 11.292 0.591 2.133 H10 FQT 82 FQT H11 H39 H 0 1 N N N ? ? ? 12.862 1.846 0.681 H11 FQT 83 FQT H12 H40 H 0 1 N N N ? ? ? 12.332 3.373 1.427 H12 FQT 84 FQT H13 H41 H 0 1 N N N ? ? ? 13.101 2.559 3.639 H13 FQT 85 FQT H14 H42 H 0 1 N N N ? ? ? 13.631 1.032 2.894 H14 FQT 86 FQT H15 H15 H 0 1 N N N ? ? ? 14.434 2.560 2.461 H15 FQT 87 # # 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 FQT C32 C31 SING N N 1 FQT O24 C23 DOUB N N 2 FQT C23 O22 SING N N 3 FQT C31 C30 SING N N 4 FQT O22 C21 SING N N 5 FQT C30 C29 SING N N 6 FQT C21 C20 SING N N 7 FQT C29 C28 SING N N 8 FQT C20 O25 SING N N 9 FQT C20 C19 SING N N 10 FQT O25 C26 SING N N 11 FQT C28 C26 SING N N 12 FQT C26 O27 DOUB N N 13 FQT C19 O18 SING N N 14 FQT O13 P11 DOUB N N 15 FQT O18 P15 SING N N 16 FQT O14 P11 SING N N 17 FQT O14 P15 SING N N 18 FQT P11 O10 SING N N 19 FQT P11 O12 SING N N 20 FQT P15 O17 DOUB N N 21 FQT P15 O16 SING N N 22 FQT O10 C09 SING N N 23 FQT C09 C08 SING N N 24 FQT C08 O07 SING N N 25 FQT C08 C33 SING N N 26 FQT O07 C06 SING N N 27 FQT O34 C33 SING N N 28 FQT C33 C35 SING N N 29 FQT O36 C35 SING N N 30 FQT C06 C35 SING N N 31 FQT C06 N05 SING N N 32 FQT C04 N05 SING N N 33 FQT C04 C03 SING N N 34 FQT N05 C37 SING N N 35 FQT C03 C02 DOUB N N 36 FQT C37 O38 DOUB N N 37 FQT C37 N39 SING N N 38 FQT C02 N39 SING N N 39 FQT C02 N01 SING N N 40 FQT N01 H1 SING N N 41 FQT N01 H011 SING N N 42 FQT C03 H031 SING N N 43 FQT C04 H041 SING N N 44 FQT C04 H2 SING N N 45 FQT C06 H061 SING N N 46 FQT C08 H081 SING N N 47 FQT C09 H092 SING N N 48 FQT C09 H091 SING N N 49 FQT C19 H192 SING N N 50 FQT C19 H191 SING N N 51 FQT C20 H201 SING N N 52 FQT C21 H211 SING N N 53 FQT C21 H212 SING N N 54 FQT C28 H282 SING N N 55 FQT C28 H281 SING N N 56 FQT C29 H292 SING N N 57 FQT C29 H291 SING N N 58 FQT C30 H301 SING N N 59 FQT C30 H302 SING N N 60 FQT C31 H311 SING N N 61 FQT C31 H312 SING N N 62 FQT C32 H321 SING N N 63 FQT C32 H323 SING N N 64 FQT C32 H322 SING N N 65 FQT C33 H331 SING N N 66 FQT C35 H351 SING N N 67 FQT N39 H391 SING N N 68 FQT O12 H3 SING N N 69 FQT O16 H4 SING N N 70 FQT O34 H341 SING N N 71 FQT O36 H361 SING N N 72 FQT C23 C1 SING N N 73 FQT C1 C2 SING N N 74 FQT C2 C3 SING N N 75 FQT C3 C4 SING N N 76 FQT C4 C5 SING N N 77 FQT C1 H5 SING N N 78 FQT C1 H6 SING N N 79 FQT C2 H7 SING N N 80 FQT C2 H8 SING N N 81 FQT C3 H9 SING N N 82 FQT C3 H10 SING N N 83 FQT C4 H11 SING N N 84 FQT C4 H12 SING N N 85 FQT C5 H13 SING N N 86 FQT C5 H14 SING N N 87 FQT C5 H15 SING N N 88 # # 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 FQT InChI InChI 1.03 "InChI=1S/C24H43N3O15P2/c1-3-5-7-9-19(28)37-13-16(40-20(29)10-8-6-4-2)14-38-43(33,34)42-44(35,36)39-15-17-21(30)22(31)23(41-17)27-12-11-18(25)26-24(27)32/h11,16-17,21-23,30-31H,3-10,12-15,25H2,1-2H3,(H,26,32)(H,33,34)(H,35,36)/t16-,17+,21+,22+,23+/m0/s1" FQT InChIKey InChI 1.03 ZCBKOYRYPJUKTK-PFMQYRJWSA-N FQT SMILES_CANONICAL CACTVS 3.385 "CCCCCC(=O)OC[C@@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2CC=C(N)NC2=O)OC(=O)CCCCC" FQT SMILES CACTVS 3.385 "CCCCCC(=O)OC[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2CC=C(N)NC2=O)OC(=O)CCCCC" FQT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCC(=O)OC[C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2CC=C(NC2=O)N)O)O)OC(=O)CCCCC" FQT SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCC(=O)OCC(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2CC=C(NC2=O)N)O)O)OC(=O)CCCCC" # _pdbx_chem_comp_identifier.comp_id FQT _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "[(2~{S})-3-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-oxidanylidene-1,4-dihydropyrimidin-3-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-2-hexanoyloxy-propyl] hexanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FQT "Create component" 2018-07-24 EBI FQT "Initial release" 2019-05-15 RCSB ##