data_KA2 # _chem_comp.id KA2 _chem_comp.name "2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H22 N4 O4 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 458.554 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KA2 _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 6RNA _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 KA2 C1 C1 C 0 1 N N N -41.372 42.635 -4.051 3.777 1.645 2.018 C1 KA2 1 KA2 C2 C2 C 0 1 N N N -40.243 42.479 -3.074 3.093 2.532 0.976 C2 KA2 2 KA2 C3 C3 C 0 1 N N N -40.813 41.966 -1.766 1.630 2.747 1.370 C3 KA2 3 KA2 C4 C4 C 0 1 N N N -39.590 43.831 -2.860 3.807 3.883 0.907 C4 KA2 4 KA2 S5 S1 S 0 1 N N N -38.975 41.344 -3.744 3.168 1.725 -0.647 S5 KA2 5 KA2 O6 O1 O 0 1 N N N -37.986 41.114 -2.717 2.379 2.433 -1.593 O6 KA2 6 KA2 O7 O2 O 0 1 N N N -38.536 41.812 -5.040 4.501 1.337 -0.950 O7 KA2 7 KA2 C8 C5 C 0 1 Y N N -39.715 39.741 -3.987 2.312 0.201 -0.422 C8 KA2 8 KA2 C9 C6 C 0 1 Y N N -39.579 38.868 -2.941 0.952 0.199 -0.351 C9 KA2 9 KA2 C10 C7 C 0 1 Y N N -40.058 37.540 -3.059 0.269 -1.010 -0.172 C10 KA2 10 KA2 C11 C8 C 0 1 Y N N -39.983 36.517 -2.042 -1.143 -1.069 -0.092 C11 KA2 11 KA2 N12 N1 N 0 1 N N N -39.361 36.804 -0.862 -1.906 0.076 -0.189 N12 KA2 12 KA2 C13 C9 C 0 1 Y N N -39.103 35.887 0.159 -3.289 0.014 0.015 C13 KA2 13 KA2 C14 C10 C 0 1 Y N N -38.300 34.788 -0.084 -3.810 -0.862 0.965 C14 KA2 14 KA2 C15 C11 C 0 1 Y N N -38.106 33.851 0.897 -5.169 -0.927 1.169 C15 KA2 15 KA2 C16 C12 C 0 1 Y N N -38.710 34.056 2.116 -6.029 -0.117 0.430 C16 KA2 16 KA2 S17 S2 S 0 1 Y N N -38.608 33.040 3.515 -7.782 0.044 0.443 S17 KA2 17 KA2 C18 C13 C 0 1 Y N N -39.660 34.128 4.329 -7.707 1.232 -0.780 C18 KA2 18 KA2 N19 N2 N 0 1 Y N N -40.029 35.172 3.673 -6.501 1.462 -1.137 N19 KA2 19 KA2 C20 C14 C 0 1 Y N N -39.499 35.169 2.401 -5.521 0.768 -0.527 C20 KA2 20 KA2 C21 C15 C 0 1 Y N N -39.705 36.088 1.386 -4.126 0.825 -0.721 C21 KA2 21 KA2 N22 N3 N 0 1 Y N N -40.512 35.294 -2.239 -1.713 -2.255 0.079 N22 KA2 22 KA2 C23 C16 C 0 1 Y N N -41.080 35.060 -3.425 -0.993 -3.361 0.174 C23 KA2 23 KA2 N24 N4 N 0 1 Y N N -41.191 35.889 -4.465 0.317 -3.368 0.106 N24 KA2 24 KA2 C25 C17 C 0 1 Y N N -40.691 37.145 -4.272 0.995 -2.223 -0.065 C25 KA2 25 KA2 C26 C18 C 0 1 Y N N -40.833 38.088 -5.309 2.393 -2.194 -0.141 C26 KA2 26 KA2 C27 C19 C 0 1 Y N N -40.330 39.367 -5.186 3.037 -0.989 -0.323 C27 KA2 27 KA2 O28 O3 O 0 1 N N N -40.415 40.303 -6.205 4.393 -0.958 -0.398 O28 KA2 28 KA2 C29 C20 C 0 1 N N N -40.523 39.916 -7.570 5.078 -2.206 -0.280 C29 KA2 29 KA2 C30 C21 C 0 1 N N N -41.600 40.760 -8.193 6.587 -1.972 -0.388 C30 KA2 30 KA2 O31 O4 O 0 1 N N N -41.258 42.123 -7.984 7.028 -1.192 0.725 O31 KA2 31 KA2 H1 H1 H 0 1 N N N -42.126 43.319 -3.635 3.806 2.165 2.975 H1 KA2 32 KA2 H2 H2 H 0 1 N N N -40.985 43.046 -4.995 3.218 0.715 2.127 H2 KA2 33 KA2 H3 H3 H 0 1 N N N -41.832 41.654 -4.239 4.794 1.422 1.694 H3 KA2 34 KA2 H4 H4 H 0 1 N N N -40.001 41.844 -1.034 1.585 3.232 2.346 H4 KA2 35 KA2 H5 H5 H 0 1 N N N -41.550 42.686 -1.380 1.143 3.379 0.628 H5 KA2 36 KA2 H6 H6 H 0 1 N N N -41.303 40.996 -1.935 1.121 1.785 1.419 H6 KA2 37 KA2 H7 H7 H 0 1 N N N -38.760 43.729 -2.145 4.849 3.729 0.626 H7 KA2 38 KA2 H8 H8 H 0 1 N N N -39.204 44.207 -3.819 3.320 4.514 0.165 H8 KA2 39 KA2 H9 H9 H 0 1 N N N -40.333 44.538 -2.461 3.762 4.367 1.883 H9 KA2 40 KA2 H10 H10 H 0 1 N N N -39.106 39.192 -2.026 0.403 1.125 -0.432 H10 KA2 41 KA2 H11 H11 H 0 1 N N N -39.066 37.748 -0.716 -1.484 0.924 -0.399 H11 KA2 42 KA2 H12 H12 H 0 1 N N N -37.826 34.668 -1.047 -3.147 -1.491 1.540 H12 KA2 43 KA2 H13 H13 H 0 1 N N N -37.497 32.977 0.718 -5.571 -1.607 1.906 H13 KA2 44 KA2 H14 H14 H 0 1 N N N -39.994 33.945 5.339 -8.571 1.728 -1.199 H14 KA2 45 KA2 H15 H15 H 0 1 N N N -40.330 36.953 1.552 -3.712 1.504 -1.452 H15 KA2 46 KA2 H16 H16 H 0 1 N N N -41.503 34.075 -3.559 -1.507 -4.301 0.313 H16 KA2 47 KA2 H17 H17 H 0 1 N N N -41.345 37.805 -6.217 2.961 -3.110 -0.066 H17 KA2 48 KA2 H18 H18 H 0 1 N N N -40.792 38.852 -7.639 4.849 -2.658 0.685 H18 KA2 49 KA2 H19 H19 H 0 1 N N N -39.566 40.086 -8.086 4.756 -2.874 -1.079 H19 KA2 50 KA2 H20 H20 H 0 1 N N N -42.568 40.540 -7.720 7.104 -2.931 -0.387 H20 KA2 51 KA2 H21 H21 H 0 1 N N N -41.663 40.551 -9.271 6.807 -1.441 -1.314 H21 KA2 52 KA2 H22 H22 H 0 1 N N N -41.924 42.680 -8.369 7.977 -1.005 0.723 H22 KA2 53 # # 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 KA2 C30 O31 SING N N 1 KA2 C30 C29 SING N N 2 KA2 C29 O28 SING N N 3 KA2 O28 C27 SING N N 4 KA2 C26 C27 DOUB Y N 5 KA2 C26 C25 SING Y N 6 KA2 C27 C8 SING Y N 7 KA2 O7 S5 DOUB N N 8 KA2 N24 C25 DOUB Y N 9 KA2 N24 C23 SING Y N 10 KA2 C25 C10 SING Y N 11 KA2 C1 C2 SING N N 12 KA2 C8 S5 SING N N 13 KA2 C8 C9 DOUB Y N 14 KA2 S5 C2 SING N N 15 KA2 S5 O6 DOUB N N 16 KA2 C23 N22 DOUB Y N 17 KA2 C2 C4 SING N N 18 KA2 C2 C3 SING N N 19 KA2 C10 C9 SING Y N 20 KA2 C10 C11 DOUB Y N 21 KA2 N22 C11 SING Y N 22 KA2 C11 N12 SING N N 23 KA2 N12 C13 SING N N 24 KA2 C14 C13 DOUB Y N 25 KA2 C14 C15 SING Y N 26 KA2 C13 C21 SING Y N 27 KA2 C15 C16 DOUB Y N 28 KA2 C21 C20 DOUB Y N 29 KA2 C16 C20 SING Y N 30 KA2 C16 S17 SING Y N 31 KA2 C20 N19 SING Y N 32 KA2 S17 C18 SING Y N 33 KA2 N19 C18 DOUB Y N 34 KA2 C1 H1 SING N N 35 KA2 C1 H2 SING N N 36 KA2 C1 H3 SING N N 37 KA2 C3 H4 SING N N 38 KA2 C3 H5 SING N N 39 KA2 C3 H6 SING N N 40 KA2 C4 H7 SING N N 41 KA2 C4 H8 SING N N 42 KA2 C4 H9 SING N N 43 KA2 C9 H10 SING N N 44 KA2 N12 H11 SING N N 45 KA2 C14 H12 SING N N 46 KA2 C15 H13 SING N N 47 KA2 C18 H14 SING N N 48 KA2 C21 H15 SING N N 49 KA2 C23 H16 SING N N 50 KA2 C26 H17 SING N N 51 KA2 C29 H18 SING N N 52 KA2 C29 H19 SING N N 53 KA2 C30 H20 SING N N 54 KA2 C30 H21 SING N N 55 KA2 O31 H22 SING N N 56 # # 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 KA2 InChI InChI 1.03 "InChI=1S/C21H22N4O4S2/c1-21(2,3)31(27,28)19-9-14-15(10-17(19)29-7-6-26)22-11-23-20(14)25-13-4-5-18-16(8-13)24-12-30-18/h4-5,8-12,26H,6-7H2,1-3H3,(H,22,23,25)" KA2 InChIKey InChI 1.03 UHDOJINBFLDQJM-UHFFFAOYSA-N KA2 SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)[S](=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO" KA2 SMILES CACTVS 3.385 "CC(C)(C)[S](=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO" KA2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)S(=O)(=O)c1cc2c(cc1OCCO)ncnc2Nc3ccc4c(c3)ncs4" KA2 SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(C)S(=O)(=O)c1cc2c(cc1OCCO)ncnc2Nc3ccc4c(c3)ncs4" # _pdbx_chem_comp_identifier.comp_id KA2 _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]oxyethanol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KA2 "Create component" 2019-05-08 EBI KA2 "Initial release" 2019-07-17 RCSB ##