data_92U # _chem_comp.id 92U _chem_comp.name "[1,3-diethyl-2,2-bis(oxidanylidene)-2$l^{6},1,3-benzothiadiazol-5-yl]-(1-methyl-5-oxidanyl-pyrazol-4-yl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H18 N4 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-07 _chem_comp.pdbx_modified_date 2019-01-11 _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 350.393 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 92U _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 5YWH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 92U C10 C1 C 0 1 N N N -23.189 -7.705 -19.076 2.306 0.726 0.538 C10 92U 1 92U C13 C2 C 0 1 Y N N -23.479 -9.507 -20.946 4.806 0.333 0.187 C13 92U 2 92U C20 C3 C 0 1 N N N -21.783 -1.028 -20.380 -2.529 3.343 -1.255 C20 92U 3 92U C21 C4 C 0 1 N N N -26.086 -1.980 -16.418 -3.464 -2.620 -0.280 C21 92U 4 92U C22 C5 C 0 1 N N N -26.737 -0.665 -16.833 -3.674 -3.230 1.107 C22 92U 5 92U C01 C6 C 0 1 Y N N -22.977 -5.149 -18.998 -0.151 1.030 0.299 C01 92U 6 92U C02 C7 C 0 1 Y N N -23.695 -6.343 -18.616 0.948 0.176 0.361 C02 92U 7 92U C03 C8 C 0 1 Y N N -24.933 -6.281 -17.767 0.756 -1.204 0.254 C03 92U 8 92U C04 C9 C 0 1 Y N N -25.413 -5.005 -17.308 -0.511 -1.705 0.089 C04 92U 9 92U C05 C10 C 0 1 Y N N -24.731 -3.875 -17.651 -1.622 -0.851 0.026 C05 92U 10 92U C06 C11 C 0 1 Y N N -23.426 -3.937 -18.566 -1.438 0.521 0.131 C06 92U 11 92U N07 N1 N 0 1 N N N -25.018 -2.421 -17.311 -2.957 -1.253 -0.141 N07 92U 12 92U S08 S1 S 0 1 N N N -23.942 -1.529 -18.064 -3.842 0.159 -0.146 S08 92U 13 92U N09 N2 N 0 1 N N N -22.903 -2.518 -18.750 -2.625 1.279 0.053 N09 92U 14 92U C11 C12 C 0 1 Y N N -23.950 -8.444 -20.152 3.467 0.000 0.005 C11 92U 15 92U O12 O1 O 0 1 N N N -22.226 -8.197 -18.581 2.464 1.782 1.121 O12 92U 16 92U N14 N3 N 0 1 Y N N -24.479 -9.834 -21.731 5.537 -0.588 -0.470 N14 92U 17 92U N15 N4 N 0 1 Y N N -25.540 -9.069 -21.499 4.665 -1.506 -1.064 N15 92U 18 92U C16 C13 C 0 1 Y N N -25.281 -8.209 -20.554 3.437 -1.170 -0.790 C16 92U 19 92U O17 O2 O 0 1 N N N -22.199 -10.083 -20.892 5.284 1.387 0.889 O17 92U 20 92U C18 C14 C 0 1 N N N -24.477 -10.880 -22.729 7.000 -0.623 -0.549 C18 92U 21 92U C19 C15 C 0 1 N N N -21.639 -2.177 -19.390 -2.758 2.736 0.130 C19 92U 22 92U O23 O3 O 0 1 N N N -23.242 -0.749 -17.043 -4.630 0.172 1.037 O23 92U 23 92U O24 O4 O 0 1 N N N -24.574 -0.683 -19.085 -4.370 0.326 -1.455 O24 92U 24 92U H1 H1 H 0 1 N N N -20.805 -0.810 -20.834 -3.268 2.947 -1.952 H1 92U 25 92U H2 H2 H 0 1 N N N -22.498 -1.310 -21.167 -2.628 4.427 -1.198 H2 92U 26 92U H3 H3 H 0 1 N N N -22.150 -0.135 -19.854 -1.528 3.088 -1.603 H3 92U 27 92U H4 H4 H 0 1 N N N -26.863 -2.759 -16.396 -2.742 -3.220 -0.835 H4 92U 28 92U H5 H5 H 0 1 N N N -25.664 -1.854 -15.410 -4.412 -2.603 -0.817 H5 92U 29 92U H6 H6 H 0 1 N N N -27.527 -0.403 -16.114 -4.051 -4.247 1.004 H6 92U 30 92U H7 H7 H 0 1 N N N -25.978 0.131 -16.849 -2.726 -3.247 1.645 H7 92U 31 92U H8 H8 H 0 1 N N N -27.176 -0.774 -17.836 -4.396 -2.630 1.662 H8 92U 32 92U H9 H9 H 0 1 N N N -22.095 -5.216 -19.618 -0.005 2.097 0.385 H9 92U 33 92U H10 H10 H 0 1 N N N -25.458 -7.187 -17.503 1.602 -1.874 0.301 H10 92U 34 92U H11 H11 H 0 1 N N N -26.303 -4.943 -16.699 -0.654 -2.772 0.007 H11 92U 35 92U H13 H13 H 0 1 N N N -25.954 -7.463 -20.157 2.549 -1.693 -1.114 H13 92U 36 92U H14 H14 H 0 1 N N N -25.458 -10.916 -23.225 7.331 -0.053 -1.417 H14 92U 37 92U H15 H15 H 0 1 N N N -23.696 -10.673 -23.476 7.422 -0.185 0.356 H15 92U 38 92U H16 H16 H 0 1 N N N -24.274 -11.847 -22.246 7.334 -1.656 -0.642 H16 92U 39 92U H17 H17 H 0 1 N N N -21.264 -3.061 -19.927 -2.019 3.132 0.827 H17 92U 40 92U H18 H18 H 0 1 N N N -20.916 -1.886 -18.613 -3.759 2.991 0.479 H18 92U 41 92U H12 H12 H 0 1 N N N -21.719 -9.720 -20.157 5.447 1.196 1.823 H12 92U 42 # 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 92U C18 N14 SING N N 1 92U N14 N15 SING Y N 2 92U N14 C13 SING Y N 3 92U N15 C16 DOUB Y N 4 92U C13 O17 SING N N 5 92U C13 C11 DOUB Y N 6 92U C16 C11 SING Y N 7 92U C20 C19 SING N N 8 92U C11 C10 SING N N 9 92U C19 N09 SING N N 10 92U O24 S08 DOUB N N 11 92U C10 C02 SING N N 12 92U C10 O12 DOUB N N 13 92U C01 C02 DOUB Y N 14 92U C01 C06 SING Y N 15 92U N09 C06 SING N N 16 92U N09 S08 SING N N 17 92U C02 C03 SING Y N 18 92U C06 C05 DOUB Y N 19 92U S08 N07 SING N N 20 92U S08 O23 DOUB N N 21 92U C03 C04 DOUB Y N 22 92U C05 N07 SING N N 23 92U C05 C04 SING Y N 24 92U N07 C21 SING N N 25 92U C22 C21 SING N N 26 92U C20 H1 SING N N 27 92U C20 H2 SING N N 28 92U C20 H3 SING N N 29 92U C21 H4 SING N N 30 92U C21 H5 SING N N 31 92U C22 H6 SING N N 32 92U C22 H7 SING N N 33 92U C22 H8 SING N N 34 92U C01 H9 SING N N 35 92U C03 H10 SING N N 36 92U C04 H11 SING N N 37 92U C16 H13 SING N N 38 92U C18 H14 SING N N 39 92U C18 H15 SING N N 40 92U C18 H16 SING N N 41 92U C19 H17 SING N N 42 92U C19 H18 SING N N 43 92U O17 H12 SING N N 44 # 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 92U InChI InChI 1.03 "InChI=1S/C15H18N4O4S/c1-4-18-12-7-6-10(8-13(12)19(5-2)24(18,22)23)14(20)11-9-16-17(3)15(11)21/h6-9,21H,4-5H2,1-3H3" 92U InChIKey InChI 1.03 QVDQRUFZWCVKJE-UHFFFAOYSA-N 92U SMILES_CANONICAL CACTVS 3.385 "CCN1c2ccc(cc2N(CC)[S]1(=O)=O)C(=O)c3cnn(C)c3O" 92U SMILES CACTVS 3.385 "CCN1c2ccc(cc2N(CC)[S]1(=O)=O)C(=O)c3cnn(C)c3O" 92U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCN1c2ccc(cc2N(S1(=O)=O)CC)C(=O)c3cnn(c3O)C" 92U SMILES "OpenEye OEToolkits" 2.0.6 "CCN1c2ccc(cc2N(S1(=O)=O)CC)C(=O)c3cnn(c3O)C" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 92U "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[1,3-diethyl-2,2-bis(oxidanylidene)-2$l^{6},1,3-benzothiadiazol-5-yl]-(1-methyl-5-oxidanyl-pyrazol-4-yl)methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 92U "Create component" 2017-12-07 PDBJ 92U "Initial release" 2019-01-16 RCSB #