data_P92 # _chem_comp.id P92 _chem_comp.name "3~{H}-1,3-benzoxazole-2-thione" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H5 N O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-18 _chem_comp.pdbx_modified_date 2020-06-26 _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 151.186 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P92 _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 6YQU _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 P92 C1 C1 C 0 1 Y N N -4.170 5.790 13.944 -3.013 0.684 0.000 C1 P92 1 P92 C2 C2 C 0 1 Y N N -5.424 5.402 14.403 -1.825 1.388 -0.000 C2 P92 2 P92 C3 C3 C 0 1 Y N N -5.493 4.214 15.117 -0.619 0.705 -0.000 C3 P92 3 P92 C4 C4 C 0 1 Y N N -4.354 3.466 15.347 -0.607 -0.690 -0.000 C4 P92 4 P92 C5 C5 C 0 1 Y N N -3.098 3.833 14.903 -1.804 -1.388 -0.000 C5 P92 5 P92 C6 C6 C 0 1 Y N N -3.035 5.020 14.189 -3.003 -0.700 0.000 C6 P92 6 P92 C7 C7 C 0 1 N N N -6.071 2.461 16.244 1.479 0.006 -0.000 C7 P92 7 P92 N1 N1 N 0 1 N N N -6.572 3.539 15.707 0.714 1.115 -0.000 N1 P92 8 P92 S1 S1 S 0 1 N N N -6.899 1.233 17.093 3.191 -0.013 0.000 S1 P92 9 P92 O1 O1 O 0 1 N N N -4.717 2.339 16.074 0.691 -1.081 -0.000 O1 P92 10 P92 H1 H1 H 0 1 N N N -4.074 6.709 13.385 -3.954 1.215 0.005 H1 P92 11 P92 H2 H2 H 0 1 N N N -6.304 5.998 14.212 -1.835 2.468 -0.000 H2 P92 12 P92 H3 H3 H 0 1 N N N -2.221 3.234 15.100 -1.801 -2.468 0.000 H3 P92 13 P92 H4 H4 H 0 1 N N N -2.080 5.357 13.813 -3.935 -1.245 0.001 H4 P92 14 P92 H5 H5 H 0 1 N N N -7.530 3.826 15.714 1.031 2.032 -0.001 H5 P92 15 # # 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 P92 C1 C6 DOUB Y N 1 P92 C1 C2 SING Y N 2 P92 C6 C5 SING Y N 3 P92 C2 C3 DOUB Y N 4 P92 C5 C4 DOUB Y N 5 P92 C3 C4 SING Y N 6 P92 C3 N1 SING N N 7 P92 C4 O1 SING N N 8 P92 N1 C7 SING N N 9 P92 O1 C7 SING N N 10 P92 C7 S1 DOUB N N 11 P92 C1 H1 SING N N 12 P92 C2 H2 SING N N 13 P92 C5 H3 SING N N 14 P92 C6 H4 SING N N 15 P92 N1 H5 SING N N 16 # # 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 P92 InChI InChI 1.03 "InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10)" P92 InChIKey InChI 1.03 FLFWJIBUZQARMD-UHFFFAOYSA-N P92 SMILES_CANONICAL CACTVS 3.385 S=C1Nc2ccccc2O1 P92 SMILES CACTVS 3.385 S=C1Nc2ccccc2O1 P92 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)NC(=S)O2" P92 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)NC(=S)O2" # _pdbx_chem_comp_identifier.comp_id P92 _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 "3~{H}-1,3-benzoxazole-2-thione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P92 "Create component" 2020-04-18 PDBE P92 "Initial release" 2020-07-01 RCSB ##