data_K9T # _chem_comp.id K9T _chem_comp.name "2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethyl dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H23 N4 O7 P S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-08 _chem_comp.pdbx_modified_date 2019-07-12 _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 538.534 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K9T _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 6RN8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 K9T C10 C1 C 0 1 N N N -39.017 43.653 -3.407 2.349 1.711 1.839 C10 K9T 1 K9T C17 C2 C 0 1 Y N N -39.446 39.594 -4.473 0.959 0.333 -0.598 C17 K9T 2 K9T C20 C3 C 0 1 Y N N -39.803 37.377 -3.576 -1.032 -0.951 -0.290 C20 K9T 3 K9T C21 C4 C 0 1 Y N N -39.797 36.378 -2.535 -2.436 -1.058 -0.155 C21 K9T 4 K9T C24 C5 C 0 1 Y N N -38.895 35.661 -0.355 -4.612 -0.049 0.053 C24 K9T 5 K9T C01 C6 C 0 1 N N N -40.454 41.889 -2.316 0.271 2.950 1.212 C01 K9T 6 K9T C05 C7 C 0 1 N N N -39.809 42.369 -3.627 1.720 2.660 0.815 C05 K9T 7 K9T C06 C8 C 0 1 N N N -40.856 42.551 -4.723 2.511 3.969 0.780 C06 K9T 8 K9T S14 S1 S 0 1 N N N -38.599 41.137 -4.216 1.756 1.888 -0.826 S14 K9T 9 K9T O15 O1 O 0 1 N N N -38.110 41.578 -5.494 3.087 1.550 -1.189 O15 K9T 10 K9T O16 O2 O 0 1 N N N -37.662 40.897 -3.150 0.906 2.588 -1.724 O16 K9T 11 K9T C18 C9 C 0 1 Y N N -39.286 38.684 -3.458 -0.396 0.283 -0.472 C18 K9T 12 K9T N22 N1 N 0 1 N N N -39.158 36.628 -1.361 -3.239 0.063 -0.198 N22 K9T 13 K9T C25 C10 C 0 1 Y N N -38.294 34.447 -0.697 -5.074 -1.001 0.960 C25 K9T 14 K9T C27 C11 C 0 1 Y N N -38.125 33.451 0.251 -6.421 -1.112 1.215 C27 K9T 15 K9T C29 C12 C 0 1 Y N N -38.540 33.689 1.560 -7.328 -0.275 0.568 C29 K9T 16 K9T S30 S2 S 0 1 Y N N -38.466 32.639 2.934 -9.083 -0.158 0.663 S30 K9T 17 K9T C31 C13 C 0 1 Y N N -39.333 33.829 3.846 -9.085 1.113 -0.476 C31 K9T 18 K9T N33 N2 N 0 1 Y N N -39.629 34.927 3.246 -7.899 1.396 -0.866 N33 K9T 19 K9T C34 C14 C 0 1 Y N N -39.192 34.879 1.919 -6.880 0.685 -0.345 C34 K9T 20 K9T C35 C15 C 0 1 Y N N -39.358 35.867 0.947 -5.497 0.786 -0.594 C35 K9T 21 K9T N37 N3 N 0 1 Y N N -40.327 35.157 -2.730 -2.960 -2.265 0.014 N37 K9T 22 K9T C38 C16 C 0 1 Y N N -40.921 34.937 -3.913 -2.202 -3.349 0.056 C38 K9T 23 K9T N40 N4 N 0 1 Y N N -41.001 35.748 -4.954 -0.896 -3.310 -0.064 N40 K9T 24 K9T C41 C17 C 0 1 Y N N -40.449 37.001 -4.771 -0.263 -2.140 -0.238 C41 K9T 25 K9T C42 C18 C 0 1 Y N N -40.576 37.945 -5.818 1.128 -2.065 -0.376 C42 K9T 26 K9T C44 C19 C 0 1 Y N N -40.050 39.200 -5.690 1.726 -0.835 -0.553 C44 K9T 27 K9T O45 O3 O 0 1 N N N -40.132 40.176 -6.652 3.075 -0.758 -0.687 O45 K9T 28 K9T C46 C20 C 0 1 N N N -40.819 39.893 -7.875 3.804 -1.986 -0.634 C46 K9T 29 K9T C49 C21 C 0 1 N N N -39.882 40.255 -8.962 5.298 -1.700 -0.801 C49 K9T 30 K9T O52 O4 O 0 1 N N N -40.056 41.649 -9.264 5.764 -0.936 0.312 O52 K9T 31 K9T P53 P1 P 0 1 N N N -39.662 42.158 -10.734 7.293 -0.454 0.466 P53 K9T 32 K9T O54 O5 O 0 1 N N N -38.165 41.885 -10.939 7.487 0.266 1.893 O54 K9T 33 K9T O56 O6 O 0 1 N N N -40.575 41.412 -11.809 8.190 -1.628 0.380 O56 K9T 34 K9T O58 O7 O 0 1 N N N -40.064 43.671 -10.725 7.650 0.583 -0.712 O58 K9T 35 K9T H1 H1 H 0 1 N N N -38.272 43.493 -2.614 1.733 0.817 1.931 H1 K9T 36 K9T H2 H2 H 0 1 N N N -38.505 43.933 -4.340 3.349 1.431 1.508 H2 K9T 37 K9T H3 H3 H 0 1 N N N -39.702 44.460 -3.109 2.413 2.211 2.805 H3 K9T 38 K9T H4 H4 H 0 1 N N N -39.677 41.767 -1.547 0.250 3.413 2.198 H4 K9T 39 K9T H5 H5 H 0 1 N N N -41.192 42.631 -1.977 -0.176 3.625 0.483 H5 K9T 40 K9T H6 H6 H 0 1 N N N -40.956 40.925 -2.486 -0.292 2.017 1.237 H6 K9T 41 K9T H7 H7 H 0 1 N N N -41.603 43.290 -4.398 3.544 3.762 0.498 H7 K9T 42 K9T H8 H8 H 0 1 N N N -40.366 42.904 -5.643 2.064 4.644 0.052 H8 K9T 43 K9T H9 H9 H 0 1 N N N -41.353 41.589 -4.918 2.490 4.433 1.767 H9 K9T 44 K9T H10 H10 H 0 1 N N N -38.759 38.972 -2.560 -0.978 1.192 -0.512 H10 K9T 45 K9T H11 H11 H 0 1 N N N -38.850 37.564 -1.193 -2.853 0.929 -0.401 H11 K9T 46 K9T H12 H12 H 0 1 N N N -37.958 34.283 -1.710 -4.374 -1.652 1.463 H12 K9T 47 K9T H13 H13 H 0 1 N N N -37.679 32.505 -0.020 -6.777 -1.851 1.918 H13 K9T 48 K9T H14 H14 H 0 1 N N N -39.613 33.656 4.875 -9.975 1.615 -0.825 H14 K9T 49 K9T H15 H15 H 0 1 N N N -39.847 36.795 1.203 -5.128 1.524 -1.292 H15 K9T 50 K9T H16 H16 H 0 1 N N N -41.395 33.973 -4.030 -2.679 -4.307 0.195 H16 K9T 51 K9T H17 H17 H 0 1 N N N -41.093 37.671 -6.726 1.728 -2.962 -0.343 H17 K9T 52 K9T H18 H18 H 0 1 N N N -41.737 40.495 -7.946 3.632 -2.469 0.328 H18 K9T 53 K9T H19 H19 H 0 1 N N N -41.075 38.825 -7.931 3.467 -2.643 -1.436 H19 K9T 54 K9T H20 H20 H 0 1 N N N -40.098 39.651 -9.856 5.844 -2.642 -0.850 H20 K9T 55 K9T H21 H21 H 0 1 N N N -38.847 40.071 -8.637 5.459 -1.139 -1.721 H21 K9T 56 K9T H22 H22 H 0 1 N N N -38.047 41.309 -11.685 8.387 0.582 2.055 H22 K9T 57 K9T H23 H23 H 0 1 N N N -40.759 43.818 -11.356 7.100 1.378 -0.716 H23 K9T 58 # # 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 K9T O56 P53 DOUB N N 1 K9T O54 P53 SING N N 2 K9T P53 O58 SING N N 3 K9T P53 O52 SING N N 4 K9T O52 C49 SING N N 5 K9T C49 C46 SING N N 6 K9T C46 O45 SING N N 7 K9T O45 C44 SING N N 8 K9T C42 C44 DOUB Y N 9 K9T C42 C41 SING Y N 10 K9T C44 C17 SING Y N 11 K9T O15 S14 DOUB N N 12 K9T N40 C41 DOUB Y N 13 K9T N40 C38 SING Y N 14 K9T C41 C20 SING Y N 15 K9T C06 C05 SING N N 16 K9T C17 S14 SING N N 17 K9T C17 C18 DOUB Y N 18 K9T S14 C05 SING N N 19 K9T S14 O16 DOUB N N 20 K9T C38 N37 DOUB Y N 21 K9T C05 C10 SING N N 22 K9T C05 C01 SING N N 23 K9T C20 C18 SING Y N 24 K9T C20 C21 DOUB Y N 25 K9T N37 C21 SING Y N 26 K9T C21 N22 SING N N 27 K9T N22 C24 SING N N 28 K9T C25 C24 DOUB Y N 29 K9T C25 C27 SING Y N 30 K9T C24 C35 SING Y N 31 K9T C27 C29 DOUB Y N 32 K9T C35 C34 DOUB Y N 33 K9T C29 C34 SING Y N 34 K9T C29 S30 SING Y N 35 K9T C34 N33 SING Y N 36 K9T S30 C31 SING Y N 37 K9T N33 C31 DOUB Y N 38 K9T C10 H1 SING N N 39 K9T C10 H2 SING N N 40 K9T C10 H3 SING N N 41 K9T C01 H4 SING N N 42 K9T C01 H5 SING N N 43 K9T C01 H6 SING N N 44 K9T C06 H7 SING N N 45 K9T C06 H8 SING N N 46 K9T C06 H9 SING N N 47 K9T C18 H10 SING N N 48 K9T N22 H11 SING N N 49 K9T C25 H12 SING N N 50 K9T C27 H13 SING N N 51 K9T C31 H14 SING N N 52 K9T C35 H15 SING N N 53 K9T C38 H16 SING N N 54 K9T C42 H17 SING N N 55 K9T C46 H18 SING N N 56 K9T C46 H19 SING N N 57 K9T C49 H20 SING N N 58 K9T C49 H21 SING N N 59 K9T O54 H22 SING N N 60 K9T O58 H23 SING N N 61 # # 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 K9T InChI InChI 1.03 "InChI=1S/C21H23N4O7PS2/c1-21(2,3)35(29,30)19-9-14-15(10-17(19)31-6-7-32-33(26,27)28)22-11-23-20(14)25-13-4-5-18-16(8-13)24-12-34-18/h4-5,8-12H,6-7H2,1-3H3,(H,22,23,25)(H2,26,27,28)" K9T InChIKey InChI 1.03 MJLYDVMFNHZMLV-UHFFFAOYSA-N K9T SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)[S](=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO[P](O)(O)=O" K9T SMILES CACTVS 3.385 "CC(C)(C)[S](=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO[P](O)(O)=O" K9T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)S(=O)(=O)c1cc2c(cc1OCCOP(=O)(O)O)ncnc2Nc3ccc4c(c3)ncs4" K9T SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(C)S(=O)(=O)c1cc2c(cc1OCCOP(=O)(O)O)ncnc2Nc3ccc4c(c3)ncs4" # _pdbx_chem_comp_identifier.comp_id K9T _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-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethyl 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 K9T "Create component" 2019-05-08 PDBE K9T "Initial release" 2019-07-17 RCSB ##