data_JQK # _chem_comp.id JQK _chem_comp.name "[(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-[(16~{R})-11,12,14,14-tetramethyl-5-oxidanyl-3-oxidanylidene-16-(2-phenylethyl)-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]pentyl] dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H39 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 630.626 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JQK _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 6R3F _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 JQK O6 O1 O 0 1 N N N 29.106 5.548 26.910 8.733 -2.182 0.636 O6 JQK 1 JQK P1 P1 P 0 1 N N N 27.663 5.760 27.400 8.636 -0.791 0.139 P1 JQK 2 JQK O4 O2 O 0 1 N N N 27.079 4.413 27.754 9.071 0.227 1.308 O4 JQK 3 JQK O5 O3 O 0 1 N N N 27.466 6.772 28.455 9.611 -0.604 -1.128 O5 JQK 4 JQK O3 O4 O 0 1 N N N 26.920 6.227 26.039 7.118 -0.485 -0.302 O3 JQK 5 JQK C30 C1 C 0 1 N N N 25.630 6.808 26.176 6.002 -0.665 0.572 C30 JQK 6 JQK C21 C2 C 0 1 N N R 24.680 5.872 25.396 4.714 -0.283 -0.161 C21 JQK 7 JQK O9 O5 O 0 1 N N N 24.544 4.617 26.067 4.496 -1.189 -1.244 O9 JQK 8 JQK C20 C3 C 0 1 N N S 23.264 6.492 25.211 3.534 -0.356 0.810 C20 JQK 9 JQK O8 O6 O 0 1 N N N 22.586 6.455 26.538 3.752 0.550 1.894 O8 JQK 10 JQK C19 C4 C 0 1 N N S 23.249 7.933 24.814 2.246 0.025 0.078 C19 JQK 11 JQK O7 O7 O 0 1 N N N 24.020 7.999 23.550 2.028 -0.881 -1.006 O7 JQK 12 JQK C13 C5 C 0 1 N N N 21.852 8.398 24.444 1.066 -0.048 1.049 C13 JQK 13 JQK N4 N1 N 0 1 N N N 21.715 9.716 24.036 -0.165 0.317 0.349 N4 JQK 14 JQK C4 C6 C 0 1 N N N 21.878 10.802 24.818 -0.910 -0.675 -0.275 C4 JQK 15 JQK N2 N2 N 0 1 N N N 22.418 10.501 26.001 -0.379 -1.876 -0.513 N2 JQK 16 JQK C1 C7 C 0 1 N N N 22.615 11.520 26.793 -1.040 -2.784 -1.195 C1 JQK 17 JQK O1 O8 O 0 1 N N N 23.258 11.352 27.947 -0.485 -3.996 -1.395 O1 JQK 18 JQK C6 C8 C 0 1 Y N N 21.382 10.017 22.641 -0.592 1.651 0.267 C6 JQK 19 JQK C10 C9 C 0 1 Y N N 21.537 9.037 21.637 0.263 2.701 0.538 C10 JQK 20 JQK C9 C10 C 0 1 Y N N 21.102 9.258 20.297 -0.218 3.993 0.457 C9 JQK 21 JQK C11 C11 C 0 1 N N N 21.172 8.048 19.362 0.702 5.152 0.753 C11 JQK 22 JQK C8 C12 C 0 1 Y N N 20.662 10.530 19.956 -1.536 4.254 0.105 C8 JQK 23 JQK C12 C13 C 0 1 N N N 20.308 10.704 18.476 -1.910 5.716 0.060 C12 JQK 24 JQK C7 C14 C 0 1 Y N N 20.502 11.558 20.894 -2.415 3.217 -0.172 C7 JQK 25 JQK C5 C15 C 0 1 Y N N 20.952 11.268 22.277 -1.921 1.923 -0.065 C5 JQK 26 JQK C15 C16 C 0 1 N N N 20.070 12.995 20.735 -3.838 3.465 -0.591 C15 JQK 27 JQK C17 C17 C 0 1 N N N 19.413 13.359 19.411 -3.873 4.282 -1.890 C17 JQK 28 JQK C18 C18 C 0 1 N N N 21.301 13.923 20.759 -4.601 4.219 0.504 C18 JQK 29 JQK C16 C19 C 0 1 N N N 19.049 13.302 21.820 -4.619 2.171 -0.871 C16 JQK 30 JQK C14 C20 C 0 1 N N R 19.571 13.126 23.216 -4.173 1.091 0.119 C14 JQK 31 JQK N3 N3 N 0 1 N N N 20.807 12.295 23.228 -2.781 0.808 -0.215 N3 JQK 32 JQK C3 C21 C 0 1 N N N 21.441 12.067 24.466 -2.234 -0.405 -0.632 C3 JQK 33 JQK C2 C22 C 0 1 N N N 21.700 13.187 25.290 -2.843 -1.307 -1.505 C2 JQK 34 JQK O2 O9 O 0 1 N N N 21.484 14.381 25.058 -3.835 -1.016 -2.160 O2 JQK 35 JQK N1 N4 N 0 1 N N N 22.337 12.834 26.495 -2.265 -2.514 -1.712 N1 JQK 36 JQK C22 C23 C 0 1 N N N 18.556 12.232 24.042 -5.094 -0.111 0.108 C22 JQK 37 JQK C23 C24 C 0 1 N N N 18.850 12.260 25.401 -4.610 -1.134 1.137 C23 JQK 38 JQK C24 C25 C 0 1 Y N N 18.923 11.193 26.308 -5.527 -2.330 1.126 C24 JQK 39 JQK C29 C26 C 0 1 Y N N 19.485 11.462 27.620 -5.264 -3.395 0.285 C29 JQK 40 JQK C28 C27 C 0 1 Y N N 19.799 10.391 28.380 -6.105 -4.492 0.275 C28 JQK 41 JQK C27 C28 C 0 1 Y N N 19.595 9.089 27.975 -7.209 -4.524 1.105 C27 JQK 42 JQK C26 C29 C 0 1 Y N N 18.974 8.833 26.741 -7.473 -3.459 1.946 C26 JQK 43 JQK C25 C30 C 0 1 Y N N 18.681 9.927 25.978 -6.629 -2.364 1.961 C25 JQK 44 JQK H1 H1 H 0 1 N N N 27.726 3.736 27.597 9.031 1.159 1.052 H1 JQK 45 JQK H2 H2 H 0 1 N N N 28.303 7.159 28.683 10.544 -0.773 -0.934 H2 JQK 46 JQK H3 H3 H 0 1 N N N 25.615 7.820 25.745 5.948 -1.708 0.882 H3 JQK 47 JQK H4 H4 H 0 1 N N N 25.339 6.857 27.236 6.122 -0.031 1.450 H4 JQK 48 JQK H5 H5 H 0 1 N N N 25.109 5.709 24.397 4.803 0.732 -0.548 H5 JQK 49 JQK H6 H6 H 0 1 N N N 25.402 4.227 26.187 4.407 -2.113 -0.973 H6 JQK 50 JQK H7 H7 H 0 1 N N N 22.699 5.894 24.481 3.444 -1.371 1.198 H7 JQK 51 JQK H8 H8 H 0 1 N N N 22.559 5.560 26.855 3.841 1.473 1.622 H8 JQK 52 JQK H9 H9 H 0 1 N N N 23.688 8.572 25.594 2.335 1.040 -0.310 H9 JQK 53 JQK H10 H10 H 0 1 N N N 24.914 7.719 23.709 1.939 -1.804 -0.734 H10 JQK 54 JQK H11 H11 H 0 1 N N N 21.210 8.255 25.326 0.977 -1.063 1.436 H11 JQK 55 JQK H12 H12 H 0 1 N N N 21.496 7.758 23.624 1.232 0.643 1.875 H12 JQK 56 JQK H14 H14 H 0 1 N N N 21.998 8.094 21.891 1.294 2.537 0.810 H14 JQK 57 JQK H15 H15 H 0 1 N N N 22.155 8.021 18.869 1.101 5.547 -0.181 H15 JQK 58 JQK H16 H16 H 0 1 N N N 21.029 7.126 19.945 0.146 5.933 1.270 H16 JQK 59 JQK H17 H17 H 0 1 N N N 20.382 8.127 18.601 1.523 4.812 1.384 H17 JQK 60 JQK H18 H18 H 0 1 N N N 19.251 10.444 18.318 -1.780 6.093 -0.955 H18 JQK 61 JQK H19 H19 H 0 1 N N N 20.476 11.750 18.179 -2.951 5.834 0.361 H19 JQK 62 JQK H20 H20 H 0 1 N N N 20.943 10.043 17.867 -1.270 6.276 0.741 H20 JQK 63 JQK H21 H21 H 0 1 N N N 18.505 12.753 19.273 -3.507 5.290 -1.696 H21 JQK 64 JQK H22 H22 H 0 1 N N N 19.145 14.426 19.416 -3.240 3.804 -2.638 H22 JQK 65 JQK H23 H23 H 0 1 N N N 20.114 13.161 18.587 -4.897 4.332 -2.260 H23 JQK 66 JQK H24 H24 H 0 1 N N N 21.871 13.753 21.684 -4.346 5.278 0.460 H24 JQK 67 JQK H25 H25 H 0 1 N N N 21.940 13.707 19.890 -5.673 4.097 0.349 H25 JQK 68 JQK H26 H26 H 0 1 N N N 20.970 14.971 20.719 -4.327 3.819 1.480 H26 JQK 69 JQK H27 H27 H 0 1 N N N 18.722 14.346 21.702 -5.684 2.365 -0.752 H27 JQK 70 JQK H28 H28 H 0 1 N N N 18.188 12.630 21.685 -4.415 1.843 -1.890 H28 JQK 71 JQK H29 H29 H 0 1 N N N 19.725 14.094 23.716 -4.192 1.529 1.135 H29 JQK 72 JQK H30 H30 H 0 1 N N N 22.592 13.550 27.145 -2.730 -3.185 -2.234 H30 JQK 73 JQK H31 H31 H 0 1 N N N 17.536 12.613 23.888 -6.107 0.205 0.359 H31 JQK 74 JQK H32 H32 H 0 1 N N N 18.618 11.194 23.683 -5.089 -0.563 -0.884 H32 JQK 75 JQK H33 H33 H 0 1 N N N 19.840 12.736 25.457 -3.598 -1.451 0.887 H33 JQK 76 JQK H34 H34 H 0 1 N N N 18.094 12.934 25.831 -4.615 -0.682 2.129 H34 JQK 77 JQK H35 H35 H 0 1 N N N 19.644 12.471 27.971 -4.401 -3.371 -0.363 H35 JQK 78 JQK H36 H36 H 0 1 N N N 20.232 10.563 29.354 -5.899 -5.324 -0.382 H36 JQK 79 JQK H37 H37 H 0 1 N N N 19.911 8.270 28.603 -7.867 -5.381 1.097 H37 JQK 80 JQK H38 H38 H 0 1 N N N 18.742 7.830 26.415 -8.336 -3.483 2.595 H38 JQK 81 JQK H39 H39 H 0 1 N N N 18.211 9.749 25.022 -6.832 -1.534 2.621 H39 JQK 82 JQK H13 H13 H 0 1 N N N 23.505 10.440 28.043 0.392 -4.097 -1.002 H13 JQK 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 JQK C12 C8 SING N N 1 JQK C11 C9 SING N N 2 JQK C17 C15 SING N N 3 JQK C8 C9 SING Y N 4 JQK C8 C7 DOUB Y N 5 JQK C9 C10 DOUB Y N 6 JQK C15 C18 SING N N 7 JQK C15 C7 SING N N 8 JQK C15 C16 SING N N 9 JQK C7 C5 SING Y N 10 JQK C10 C6 SING Y N 11 JQK C16 C14 SING N N 12 JQK C5 C6 DOUB Y N 13 JQK C5 N3 SING N N 14 JQK C6 N4 SING N N 15 JQK C14 N3 SING N N 16 JQK C14 C22 SING N N 17 JQK N3 C3 SING N N 18 JQK O7 C19 SING N N 19 JQK N4 C13 SING N N 20 JQK N4 C4 SING N N 21 JQK C22 C23 SING N N 22 JQK C13 C19 SING N N 23 JQK C3 C4 DOUB N N 24 JQK C3 C2 SING N N 25 JQK C19 C20 SING N N 26 JQK C4 N2 SING N N 27 JQK O2 C2 DOUB N N 28 JQK C20 C21 SING N N 29 JQK C20 O8 SING N N 30 JQK C2 N1 SING N N 31 JQK C21 O9 SING N N 32 JQK C21 C30 SING N N 33 JQK C23 C24 SING N N 34 JQK C25 C24 DOUB Y N 35 JQK C25 C26 SING Y N 36 JQK N2 C1 DOUB N N 37 JQK O3 C30 SING N N 38 JQK O3 P1 SING N N 39 JQK C24 C29 SING Y N 40 JQK N1 C1 SING N N 41 JQK C26 C27 DOUB Y N 42 JQK C1 O1 SING N N 43 JQK O6 P1 DOUB N N 44 JQK P1 O4 SING N N 45 JQK P1 O5 SING N N 46 JQK C29 C28 DOUB Y N 47 JQK C27 C28 SING Y N 48 JQK O4 H1 SING N N 49 JQK O5 H2 SING N N 50 JQK C30 H3 SING N N 51 JQK C30 H4 SING N N 52 JQK C21 H5 SING N N 53 JQK O9 H6 SING N N 54 JQK C20 H7 SING N N 55 JQK O8 H8 SING N N 56 JQK C19 H9 SING N N 57 JQK O7 H10 SING N N 58 JQK C13 H11 SING N N 59 JQK C13 H12 SING N N 60 JQK C10 H14 SING N N 61 JQK C11 H15 SING N N 62 JQK C11 H16 SING N N 63 JQK C11 H17 SING N N 64 JQK C12 H18 SING N N 65 JQK C12 H19 SING N N 66 JQK C12 H20 SING N N 67 JQK C17 H21 SING N N 68 JQK C17 H22 SING N N 69 JQK C17 H23 SING N N 70 JQK C18 H24 SING N N 71 JQK C18 H25 SING N N 72 JQK C18 H26 SING N N 73 JQK C16 H27 SING N N 74 JQK C16 H28 SING N N 75 JQK C14 H29 SING N N 76 JQK N1 H30 SING N N 77 JQK C22 H31 SING N N 78 JQK C22 H32 SING N N 79 JQK C23 H33 SING N N 80 JQK C23 H34 SING N N 81 JQK C29 H35 SING N N 82 JQK C28 H36 SING N N 83 JQK C27 H37 SING N N 84 JQK C26 H38 SING N N 85 JQK C25 H39 SING N N 86 JQK O1 H13 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 JQK InChI InChI 1.03 "InChI=1S/C30H39N4O9P/c1-16-12-20-24-23(17(16)2)30(3,4)13-19(11-10-18-8-6-5-7-9-18)34(24)25-27(31-29(39)32-28(25)38)33(20)14-21(35)26(37)22(36)15-43-44(40,41)42/h5-9,12,19,21-22,26,35-37H,10-11,13-15H2,1-4H3,(H2,40,41,42)(H2,31,32,38,39)/t19-,21+,22-,26+/m1/s1" JQK InChIKey InChI 1.03 XFXQWHPAGKZXHS-MRESPNAKSA-N JQK 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](CCc5ccccc5)CC(C)(C)c(c1C)c24)C(=O)NC(=N3)O" JQK SMILES CACTVS 3.385 "Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=C(N4[CH](CCc5ccccc5)CC(C)(C)c(c1C)c24)C(=O)NC(=N3)O" JQK 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)CCc5ccccc5)(C)C" JQK 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)CCc5ccccc5)(C)C" # _pdbx_chem_comp_identifier.comp_id JQK _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})-2,3,4-tris(oxidanyl)-5-[(16~{R})-11,12,14,14-tetramethyl-5-oxidanyl-3-oxidanylidene-16-(2-phenylethyl)-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]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 JQK "Create component" 2019-03-20 RCSB JQK "Initial release" 2019-08-28 RCSB ##