data_IWT # _chem_comp.id IWT _chem_comp.name 5-PHENYL-1,3,4-OXADIAZOLE-2-THIOL _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H6 N2 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-02 _chem_comp.pdbx_modified_date 2015-12-11 _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 178.211 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IWT _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 5FPM _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 IWT S1 S1 S 0 1 N N N 47.767 7.666 51.244 3.871 -0.632 -0.028 S1 IWT 1 IWT C2 C2 C 0 1 Y N N 48.359 6.303 52.065 2.256 0.073 -0.016 C2 IWT 2 IWT N3 N3 N 0 1 Y N N 47.674 5.297 52.566 1.967 1.354 -0.008 N3 IWT 3 IWT N4 N4 N 0 1 Y N N 48.569 4.420 53.142 0.689 1.504 -0.002 N4 IWT 4 IWT C5 C5 C 0 1 Y N N 49.740 4.923 52.960 0.112 0.327 -0.006 C5 IWT 5 IWT O6 O6 O 0 1 Y N N 49.693 6.110 52.293 1.092 -0.604 -0.020 O6 IWT 6 IWT C7 C7 C 0 1 Y N N 51.030 4.396 53.382 -1.342 0.067 -0.001 C7 IWT 7 IWT C8 C8 C 0 1 Y N N 51.100 3.256 54.180 -2.246 1.131 0.009 C8 IWT 8 IWT C9 C9 C 0 1 Y N N 52.319 2.766 54.597 -3.602 0.881 0.014 C9 IWT 9 IWT C10 C10 C 0 1 Y N N 53.484 3.401 54.227 -4.068 -0.422 0.009 C10 IWT 10 IWT C11 C11 C 0 1 Y N N 53.436 4.524 53.444 -3.179 -1.482 -0.001 C11 IWT 11 IWT C12 C12 C 0 1 Y N N 52.220 5.026 53.019 -1.819 -1.245 -0.011 C12 IWT 12 IWT H1 H1 H 0 1 N N N 46.485 7.448 51.247 4.102 -0.737 1.359 H1 IWT 13 IWT H8 H8 H 0 1 N N N 50.191 2.752 54.474 -1.883 2.148 0.013 H8 IWT 14 IWT H12 H12 H 0 1 N N N 52.191 5.912 52.402 -1.126 -2.073 -0.022 H12 IWT 15 IWT H9 H9 H 0 1 N N N 52.361 1.882 55.216 -4.302 1.703 0.021 H9 IWT 16 IWT H10 H10 H 0 1 N N N 54.437 3.013 54.555 -5.131 -0.613 0.013 H10 IWT 17 IWT H11 H11 H 0 1 N N N 54.352 5.019 53.157 -3.549 -2.496 -0.004 H11 IWT 18 # 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 IWT S1 C2 SING N N 1 IWT C2 N3 DOUB Y N 2 IWT C2 O6 SING Y N 3 IWT N3 N4 SING Y N 4 IWT N4 C5 DOUB Y N 5 IWT C5 O6 SING Y N 6 IWT C5 C7 SING N N 7 IWT C7 C8 SING Y N 8 IWT C7 C12 DOUB Y N 9 IWT C8 C9 DOUB Y N 10 IWT C9 C10 SING Y N 11 IWT C10 C11 DOUB Y N 12 IWT C11 C12 SING Y N 13 IWT S1 H1 SING N N 14 IWT C8 H8 SING N N 15 IWT C12 H12 SING N N 16 IWT C9 H9 SING N N 17 IWT C10 H10 SING N N 18 IWT C11 H11 SING N N 19 # 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 IWT InChI InChI 1.03 "InChI=1S/C8H6N2OS/c12-8-10-9-7(11-8)6-4-2-1-3-5-6/h1-5H,(H,10,12)" IWT InChIKey InChI 1.03 FOHWXVBZGSVUGO-UHFFFAOYSA-N IWT SMILES_CANONICAL CACTVS 3.385 "Sc1oc(nn1)c2ccccc2" IWT SMILES CACTVS 3.385 "Sc1oc(nn1)c2ccccc2" IWT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2nnc(o2)S" IWT SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2nnc(o2)S" # 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 IWT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 5-phenyl-1,3,4-oxadiazole-2-thiol # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IWT "Create component" 2015-12-02 EBI IWT "Initial release" 2015-12-16 RCSB #