data_JQQ # _chem_comp.id JQQ _chem_comp.name "[(2~{R},3~{S},4~{S})-5-[(16~{S})-16-[(1~{S})-1-fluoranyl-2-phenyl-ethyl]-11,12,14,14-tetramethyl-5-oxidanyl-3-oxidanylidene-1,4,6,8-tetrazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-2(7),5,9(17),10,12-pentaen-8-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H38 F N4 O9 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-20 _chem_comp.pdbx_modified_date 2019-08-23 _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 648.616 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JQQ _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 6R3G _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 JQQ F45 F1 F 0 1 N N N 18.265 11.109 23.569 4.333 2.447 -1.785 F45 JQQ 1 JQQ C36 C1 C 0 1 N N S 18.749 12.227 24.216 3.484 1.798 -0.882 C36 JQQ 2 JQQ C37 C2 C 0 1 N N N 18.873 12.185 25.545 2.078 1.708 -1.479 C37 JQQ 3 JQQ C38 C3 C 0 1 Y N N 18.897 11.119 26.393 1.500 3.093 -1.615 C38 JQQ 4 JQQ C42 C4 C 0 1 Y N N 19.521 11.331 27.733 1.697 3.813 -2.779 C42 JQQ 5 JQQ C41 C5 C 0 1 Y N N 19.847 10.298 28.469 1.168 5.083 -2.904 C41 JQQ 6 JQQ C44 C6 C 0 1 Y N N 19.599 8.975 28.065 0.441 5.635 -1.866 C44 JQQ 7 JQQ C40 C7 C 0 1 Y N N 18.972 8.724 26.895 0.244 4.915 -0.702 C40 JQQ 8 JQQ C39 C8 C 0 1 Y N N 18.635 9.761 26.115 0.769 3.642 -0.579 C39 JQQ 9 JQQ C19 C9 C 0 1 N N S 19.592 13.049 23.278 4.016 0.380 -0.606 C19 JQQ 10 JQQ N07 N1 N 0 1 N N N 20.848 12.259 23.264 3.088 -0.317 0.279 N07 JQQ 11 JQQ C04 C10 C 0 1 N N N 21.523 12.060 24.480 2.694 0.274 1.502 C04 JQQ 12 JQQ C03 C11 C 0 1 N N N 21.757 13.124 25.348 3.511 1.155 2.214 C03 JQQ 13 JQQ O24 O1 O 0 1 N N N 21.528 14.343 25.124 4.657 1.394 1.867 O24 JQQ 14 JQQ N02 N2 N 0 1 N N N 22.356 12.800 26.552 3.020 1.728 3.338 N02 JQQ 15 JQQ C21 C12 C 0 1 N N N 19.084 13.314 21.883 4.146 -0.347 -1.938 C21 JQQ 16 JQQ C20 C13 C 0 1 N N N 20.107 12.991 20.752 4.346 -1.856 -1.754 C20 JQQ 17 JQQ C22 C14 C 0 1 N N N 19.384 13.352 19.450 4.378 -2.441 -3.173 C22 JQQ 18 JQQ C23 C15 C 0 1 N N N 21.339 13.901 20.825 5.688 -2.109 -1.069 C23 JQQ 19 JQQ C11 C16 C 0 1 Y N N 20.549 11.541 20.948 3.223 -2.426 -0.938 C11 JQQ 20 JQQ C08 C17 C 0 1 Y N N 20.951 11.239 22.288 2.560 -1.577 -0.052 C08 JQQ 21 JQQ C12 C18 C 0 1 Y N N 20.646 10.513 19.973 2.849 -3.754 -0.957 C12 JQQ 22 JQQ C16 C19 C 0 1 N N N 20.316 10.717 18.524 3.688 -4.863 -1.544 C16 JQQ 23 JQQ C13 C20 C 0 1 Y N N 21.127 9.254 20.367 1.678 -4.162 -0.333 C13 JQQ 24 JQQ C15 C21 C 0 1 N N N 21.189 8.091 19.368 1.225 -5.592 -0.483 C15 JQQ 25 JQQ C14 C22 C 0 1 Y N N 21.556 9.028 21.664 0.931 -3.277 0.420 C14 JQQ 26 JQQ C09 C23 C 0 1 Y N N 21.410 10.007 22.645 1.396 -1.988 0.601 C09 JQQ 27 JQQ N10 N3 N 0 1 N N N 21.738 9.726 24.008 0.743 -1.115 1.484 N10 JQQ 28 JQQ C05 C24 C 0 1 N N N 21.896 10.773 24.868 1.468 -0.078 2.053 C05 JQQ 29 JQQ N06 N4 N 0 1 N N N 22.449 10.499 26.061 1.008 0.569 3.129 N06 JQQ 30 JQQ C01 C25 C 0 1 N N N 22.668 11.520 26.877 1.759 1.448 3.754 C01 JQQ 31 JQQ O17 O2 O 0 1 N N N 23.267 11.335 28.019 1.263 2.086 4.835 O17 JQQ 32 JQQ C18 C26 C 0 1 N N N 21.820 8.370 24.546 -0.661 -1.295 1.847 C18 JQQ 33 JQQ C25 C27 C 0 1 N N S 23.256 7.865 24.796 -1.550 -0.635 0.791 C25 JQQ 34 JQQ O33 O3 O 0 1 N N N 24.033 7.956 23.608 -1.336 0.778 0.804 O33 JQQ 35 JQQ C26 C28 C 0 1 N N S 23.259 6.436 25.294 -3.018 -0.931 1.103 C26 JQQ 36 JQQ O34 O4 O 0 1 N N N 22.580 6.442 26.575 -3.233 -2.344 1.090 O34 JQQ 37 JQQ C27 C29 C 0 1 N N R 24.653 5.866 25.434 -3.907 -0.271 0.047 C27 JQQ 38 JQQ O35 O5 O 0 1 N N N 24.548 4.611 26.124 -3.693 1.142 0.060 O35 JQQ 39 JQQ C43 C30 C 0 1 N N N 25.603 6.791 26.173 -5.375 -0.566 0.359 C43 JQQ 40 JQQ O28 O6 O 0 1 N N N 26.953 6.204 26.106 -6.198 -0.049 -0.689 O28 JQQ 41 JQQ P29 P1 P 0 1 N N N 27.683 5.704 27.441 -7.803 -0.182 -0.690 P29 JQQ 42 JQQ O30 O7 O 0 1 N N N 29.115 5.494 26.961 -8.345 0.385 0.565 O30 JQQ 43 JQQ O31 O8 O 0 1 N N N 27.485 6.729 28.500 -8.407 0.622 -1.947 O31 JQQ 44 JQQ O32 O9 O 0 1 N N N 27.019 4.372 27.784 -8.213 -1.735 -0.799 O32 JQQ 45 JQQ H1 H1 H 0 1 N N N 17.838 12.842 24.161 3.448 2.361 0.051 H1 JQQ 46 JQQ H2 H2 H 0 1 N N N 19.823 12.704 25.741 2.129 1.237 -2.461 H2 JQQ 47 JQQ H3 H3 H 0 1 N N N 18.037 12.799 25.911 1.443 1.112 -0.823 H3 JQQ 48 JQQ H4 H4 H 0 1 N N N 19.703 12.333 28.094 2.266 3.382 -3.591 H4 JQQ 49 JQQ H5 H5 H 0 1 N N N 20.324 10.469 29.422 1.322 5.645 -3.813 H5 JQQ 50 JQQ H6 H6 H 0 1 N N N 19.911 8.154 28.694 0.028 6.628 -1.963 H6 JQQ 51 JQQ H7 H7 H 0 1 N N N 18.747 7.711 26.595 -0.323 5.346 0.110 H7 JQQ 52 JQQ H8 H8 H 0 1 N N N 18.118 9.537 25.194 0.612 3.079 0.329 H8 JQQ 53 JQQ H9 H9 H 0 1 N N N 19.795 14.017 23.758 4.994 0.465 -0.127 H9 JQQ 54 JQQ H10 H10 H 0 1 N N N 22.565 13.531 27.202 3.574 2.340 3.848 H10 JQQ 55 JQQ H11 H11 H 0 1 N N N 18.816 14.379 21.811 3.240 -0.186 -2.533 H11 JQQ 56 JQQ H12 H12 H 0 1 N N N 18.187 12.699 21.721 4.997 0.054 -2.497 H12 JQQ 57 JQQ H13 H13 H 0 1 N N N 18.486 12.726 19.343 4.563 -3.514 -3.119 H13 JQQ 58 JQQ H14 H14 H 0 1 N N N 19.092 14.412 19.475 3.421 -2.261 -3.661 H14 JQQ 59 JQQ H15 H15 H 0 1 N N N 20.056 13.177 18.597 5.174 -1.964 -3.745 H15 JQQ 60 JQQ H16 H16 H 0 1 N N N 21.901 13.685 21.746 5.842 -3.182 -0.955 H16 JQQ 61 JQQ H17 H17 H 0 1 N N N 21.982 13.718 19.952 6.490 -1.689 -1.675 H17 JQQ 62 JQQ H18 H18 H 0 1 N N N 21.018 14.953 20.830 5.689 -1.635 -0.086 H18 JQQ 63 JQQ H19 H19 H 0 1 N N N 19.258 10.472 18.350 3.384 -5.041 -2.576 H19 JQQ 64 JQQ H20 H20 H 0 1 N N N 20.499 11.767 18.251 4.739 -4.576 -1.520 H20 JQQ 65 JQQ H21 H21 H 0 1 N N N 20.950 10.062 17.908 3.546 -5.773 -0.962 H21 JQQ 66 JQQ H22 H22 H 0 1 N N N 22.165 8.095 18.860 1.652 -6.195 0.319 H22 JQQ 67 JQQ H23 H23 H 0 1 N N N 21.059 7.140 19.905 0.137 -5.636 -0.430 H23 JQQ 68 JQQ H24 H24 H 0 1 N N N 20.387 8.204 18.623 1.558 -5.979 -1.446 H24 JQQ 69 JQQ H25 H25 H 0 1 N N N 22.009 8.081 21.919 0.002 -3.609 0.856 H25 JQQ 70 JQQ H27 H27 H 0 1 N N N 21.277 8.347 25.502 -0.889 -2.360 1.900 H27 JQQ 71 JQQ H28 H28 H 0 1 N N N 21.336 7.688 23.832 -0.848 -0.836 2.818 H28 JQQ 72 JQQ H29 H29 H 0 1 N N N 23.705 8.500 25.574 -1.301 -1.031 -0.193 H29 JQQ 73 JQQ H30 H30 H 0 1 N N N 24.913 7.641 23.780 -1.464 1.187 1.671 H30 JQQ 74 JQQ H31 H31 H 0 1 N N N 22.695 5.815 24.583 -3.268 -0.534 2.087 H31 JQQ 75 JQQ H32 H32 H 0 1 N N N 22.558 5.560 26.927 -3.031 -2.764 0.243 H32 JQQ 76 JQQ H33 H33 H 0 1 N N N 25.057 5.693 24.426 -3.658 -0.667 -0.937 H33 JQQ 77 JQQ H34 H34 H 0 1 N N N 25.413 4.231 26.225 -3.895 1.563 0.906 H34 JQQ 78 JQQ H35 H35 H 0 1 N N N 25.603 7.783 25.698 -5.520 -1.644 0.437 H35 JQQ 79 JQQ H36 H36 H 0 1 N N N 25.289 6.887 27.223 -5.649 -0.094 1.302 H36 JQQ 80 JQQ H37 H37 H 0 1 N N N 28.322 7.116 28.727 -9.371 0.586 -2.011 H37 JQQ 81 JQQ H38 H38 H 0 1 N N N 27.632 3.663 27.631 -7.890 -2.172 -1.599 H38 JQQ 82 JQQ H26 H26 H 0 1 N N N 23.483 10.415 28.118 0.359 1.829 5.064 H26 JQQ 83 # # 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 JQQ C16 C12 SING N N 1 JQQ C15 C13 SING N N 2 JQQ C22 C20 SING N N 3 JQQ C12 C13 SING Y N 4 JQQ C12 C11 DOUB Y N 5 JQQ C13 C14 DOUB Y N 6 JQQ C20 C23 SING N N 7 JQQ C20 C11 SING N N 8 JQQ C20 C21 SING N N 9 JQQ C11 C08 SING Y N 10 JQQ C14 C09 SING Y N 11 JQQ C21 C19 SING N N 12 JQQ C08 C09 DOUB Y N 13 JQQ C08 N07 SING N N 14 JQQ C09 N10 SING N N 15 JQQ N07 C19 SING N N 16 JQQ N07 C04 SING N N 17 JQQ C19 C36 SING N N 18 JQQ F45 C36 SING N N 19 JQQ O33 C25 SING N N 20 JQQ N10 C18 SING N N 21 JQQ N10 C05 SING N N 22 JQQ C36 C37 SING N N 23 JQQ C04 C05 DOUB N N 24 JQQ C04 C03 SING N N 25 JQQ C18 C25 SING N N 26 JQQ C25 C26 SING N N 27 JQQ C05 N06 SING N N 28 JQQ O24 C03 DOUB N N 29 JQQ C26 C27 SING N N 30 JQQ C26 O34 SING N N 31 JQQ C03 N02 SING N N 32 JQQ C27 O35 SING N N 33 JQQ C27 C43 SING N N 34 JQQ C37 C38 SING N N 35 JQQ N06 C01 DOUB N N 36 JQQ O28 C43 SING N N 37 JQQ O28 P29 SING N N 38 JQQ C39 C38 DOUB Y N 39 JQQ C39 C40 SING Y N 40 JQQ C38 C42 SING Y N 41 JQQ N02 C01 SING N N 42 JQQ C01 O17 SING N N 43 JQQ C40 C44 DOUB Y N 44 JQQ O30 P29 DOUB N N 45 JQQ P29 O32 SING N N 46 JQQ P29 O31 SING N N 47 JQQ C42 C41 DOUB Y N 48 JQQ C44 C41 SING Y N 49 JQQ C36 H1 SING N N 50 JQQ C37 H2 SING N N 51 JQQ C37 H3 SING N N 52 JQQ C42 H4 SING N N 53 JQQ C41 H5 SING N N 54 JQQ C44 H6 SING N N 55 JQQ C40 H7 SING N N 56 JQQ C39 H8 SING N N 57 JQQ C19 H9 SING N N 58 JQQ N02 H10 SING N N 59 JQQ C21 H11 SING N N 60 JQQ C21 H12 SING N N 61 JQQ C22 H13 SING N N 62 JQQ C22 H14 SING N N 63 JQQ C22 H15 SING N N 64 JQQ C23 H16 SING N N 65 JQQ C23 H17 SING N N 66 JQQ C23 H18 SING N N 67 JQQ C16 H19 SING N N 68 JQQ C16 H20 SING N N 69 JQQ C16 H21 SING N N 70 JQQ C15 H22 SING N N 71 JQQ C15 H23 SING N N 72 JQQ C15 H24 SING N N 73 JQQ C14 H25 SING N N 74 JQQ C18 H27 SING N N 75 JQQ C18 H28 SING N N 76 JQQ C25 H29 SING N N 77 JQQ O33 H30 SING N N 78 JQQ C26 H31 SING N N 79 JQQ O34 H32 SING N N 80 JQQ C27 H33 SING N N 81 JQQ O35 H34 SING N N 82 JQQ C43 H35 SING N N 83 JQQ C43 H36 SING N N 84 JQQ O31 H37 SING N N 85 JQQ O32 H38 SING N N 86 JQQ O17 H26 SING N N 87 # # 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 JQQ InChI InChI 1.03 "InChI=1S/C30H38FN4O9P/c1-15-10-19-24-23(16(15)2)30(3,4)12-20(18(31)11-17-8-6-5-7-9-17)35(24)25-27(32-29(40)33-28(25)39)34(19)13-21(36)26(38)22(37)14-44-45(41,42)43/h5-10,18,20-22,26,36-38H,11-14H2,1-4H3,(H2,41,42,43)(H2,32,33,39,40)/t18-,20-,21-,22+,26-/m0/s1" JQQ InChIKey InChI 1.03 ZZALFCQGXPOUSV-UAMVHEEZSA-N JQQ SMILES_CANONICAL CACTVS 3.385 "Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=C(N4[C@@H](CC(C)(C)c(c1C)c24)[C@@H](F)Cc5ccccc5)C(=O)NC(=N3)O" JQQ SMILES CACTVS 3.385 "Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=C(N4[CH](CC(C)(C)c(c1C)c24)[CH](F)Cc5ccccc5)C(=O)NC(=N3)O" JQQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc2c3c(c1C)C(C[C@H](N3C4=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)N=C(NC4=O)O)[C@H](Cc5ccccc5)F)(C)C" JQQ SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc2c3c(c1C)C(CC(N3C4=C(N2CC(C(C(COP(=O)(O)O)O)O)O)N=C(NC4=O)O)C(Cc5ccccc5)F)(C)C" # _pdbx_chem_comp_identifier.comp_id JQQ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "[(2~{R},3~{S},4~{S})-5-[(16~{S})-16-[(1~{S})-1-fluoranyl-2-phenyl-ethyl]-11,12,14,14-tetramethyl-5-oxidanyl-3-oxidanylidene-1,4,6,8-tetrazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-2(7),5,9(17),10,12-pentaen-8-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JQQ "Create component" 2019-03-20 RCSB JQQ "Initial release" 2019-08-28 RCSB ##