data_SWT # _chem_comp.id SWT _chem_comp.name "6-(4-methylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H10 N4 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-12-02 _chem_comp.pdbx_modified_date 2022-01-07 _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 258.299 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SWT _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 7B4X _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 SWT C17 C1 C 0 1 N N N -5.812 5.767 5.443 3.167 -1.560 -0.102 C17 SWT 1 SWT C01 C2 C 0 1 N N N 1.521 6.771 4.931 -4.827 2.123 -0.095 C01 SWT 2 SWT C02 C3 C 0 1 Y N N 0.382 5.767 5.105 -3.812 1.010 -0.055 C02 SWT 3 SWT C03 C4 C 0 1 Y N N -0.077 5.031 4.022 -3.279 0.519 -1.233 C03 SWT 4 SWT C04 C5 C 0 1 Y N N -1.110 4.123 4.181 -2.349 -0.501 -1.200 C04 SWT 5 SWT C05 C6 C 0 1 Y N N -1.688 3.944 5.428 -1.949 -1.035 0.019 C05 SWT 6 SWT C06 C7 C 0 1 Y N N -1.233 4.681 6.510 -2.487 -0.539 1.201 C06 SWT 7 SWT C07 C8 C 0 1 Y N N -0.198 5.589 6.348 -3.413 0.484 1.161 C07 SWT 8 SWT C09 C9 C 0 1 N N N -4.596 3.685 5.624 0.773 -1.476 0.021 C09 SWT 9 SWT C12 C10 C 0 1 N N N -8.316 3.194 5.833 2.257 1.862 0.064 C12 SWT 10 SWT C16 C11 C 0 1 N N N -6.994 5.047 5.572 3.183 -0.142 -0.053 C16 SWT 11 SWT C18 C12 C 0 1 N N N -4.597 5.095 5.467 1.980 -2.209 -0.065 C18 SWT 12 SWT N10 N1 N 0 1 N N N -5.748 3.009 5.744 0.780 -0.169 0.067 N10 SWT 13 SWT N11 N2 N 0 1 N N N -6.948 3.703 5.719 1.986 0.543 0.031 N11 SWT 14 SWT N14 N3 N 0 1 N N N -9.195 4.301 5.746 3.597 2.012 0.002 N14 SWT 15 SWT N15 N4 N 0 1 N N N -8.423 5.447 5.586 4.162 0.731 -0.071 N15 SWT 16 SWT O13 O1 O 0 1 N N N -8.618 2.058 5.971 1.436 2.762 0.136 O13 SWT 17 SWT S08 S1 S 0 1 N N N -3.045 2.760 5.658 -0.763 -2.337 0.067 S08 SWT 18 SWT H1 H1 H 0 1 N N N -5.838 6.840 5.325 4.091 -2.115 -0.172 H1 SWT 19 SWT H2 H2 H 0 1 N N N 1.106 7.757 4.675 -4.313 3.084 -0.055 H2 SWT 20 SWT H3 H3 H 0 1 N N N 2.090 6.846 5.869 -5.403 2.057 -1.018 H3 SWT 21 SWT H4 H4 H 0 1 N N N 2.187 6.433 4.124 -5.498 2.034 0.759 H4 SWT 22 SWT H5 H5 H 0 1 N N N 0.374 5.167 3.050 -3.591 0.934 -2.180 H5 SWT 23 SWT H6 H6 H 0 1 N N N -1.465 3.555 3.334 -1.934 -0.884 -2.120 H6 SWT 24 SWT H7 H7 H 0 1 N N N -1.686 4.548 7.481 -2.179 -0.952 2.150 H7 SWT 25 SWT H8 H8 H 0 1 N N N 0.156 6.159 7.194 -3.828 0.873 2.079 H8 SWT 26 SWT H9 H9 H 0 1 N N N -3.668 5.637 5.368 1.954 -3.288 -0.102 H9 SWT 27 SWT H10 H10 H 0 1 N N N -10.193 4.265 5.792 4.081 2.853 0.007 H10 SWT 28 # # 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 SWT C03 C04 DOUB Y N 1 SWT C03 C02 SING Y N 2 SWT C04 C05 SING Y N 3 SWT C01 C02 SING N N 4 SWT C02 C07 DOUB Y N 5 SWT C05 S08 SING N N 6 SWT C05 C06 DOUB Y N 7 SWT C17 C18 DOUB N N 8 SWT C17 C16 SING N N 9 SWT C18 C09 SING N N 10 SWT C16 N15 DOUB N N 11 SWT C16 N11 SING N N 12 SWT N15 N14 SING N N 13 SWT C09 S08 SING N N 14 SWT C09 N10 DOUB N N 15 SWT N11 N10 SING N N 16 SWT N11 C12 SING N N 17 SWT N14 C12 SING N N 18 SWT C12 O13 DOUB N N 19 SWT C07 C06 SING Y N 20 SWT C17 H1 SING N N 21 SWT C01 H2 SING N N 22 SWT C01 H3 SING N N 23 SWT C01 H4 SING N N 24 SWT C03 H5 SING N N 25 SWT C04 H6 SING N N 26 SWT C06 H7 SING N N 27 SWT C07 H8 SING N N 28 SWT C18 H9 SING N N 29 SWT N14 H10 SING N N 30 # # 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 SWT InChI InChI 1.03 "InChI=1S/C12H10N4OS/c1-8-2-4-9(5-3-8)18-11-7-6-10-13-14-12(17)16(10)15-11/h2-7H,1H3,(H,14,17)" SWT InChIKey InChI 1.03 SVJSYMYGSKESLF-UHFFFAOYSA-N SWT SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(SC2=NN3C(=O)NN=C3C=C2)cc1" SWT SMILES CACTVS 3.385 "Cc1ccc(SC2=NN3C(=O)NN=C3C=C2)cc1" SWT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)SC2=NN3C(=NNC3=O)C=C2" SWT SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)SC2=NN3C(=NNC3=O)C=C2" # _pdbx_chem_comp_identifier.comp_id SWT _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 "6-(4-methylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SWT "Create component" 2020-12-02 PDBE SWT "Initial release" 2022-01-12 RCSB ##