data_TJV # _chem_comp.id TJV _chem_comp.name "1,3-benzodioxole-5-carbothioamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H7 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-23 _chem_comp.pdbx_modified_date 2020-06-05 _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 181.212 _chem_comp.one_letter_code ? _chem_comp.three_letter_code TJV _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 5QY8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 TJV C4 C1 C 0 1 Y N N 41.817 26.760 25.867 0.039 0.731 -0.199 C4 TJV 1 TJV C5 C2 C 0 1 Y N N 41.704 25.852 24.818 0.866 -0.385 -0.041 C5 TJV 2 TJV C6 C3 C 0 1 N N N 42.832 24.916 24.560 2.328 -0.245 -0.171 C6 TJV 3 TJV C7 C4 C 0 1 N N N 39.294 29.026 27.036 -3.539 0.735 -0.368 C7 TJV 4 TJV S S1 S 0 1 N N N 42.660 23.628 23.610 3.103 1.184 0.366 S TJV 5 TJV N N1 N 0 1 N N N 43.967 25.188 25.165 3.055 -1.243 -0.712 N TJV 6 TJV C C5 C 0 1 Y N N 40.526 25.792 24.070 0.304 -1.632 0.241 C TJV 7 TJV C3 C6 C 0 1 Y N N 40.737 27.560 26.162 -1.330 0.596 -0.076 C3 TJV 8 TJV O O1 O 0 1 N N N 40.614 28.497 27.163 -2.340 1.509 -0.178 O TJV 9 TJV O1 O2 O 0 1 N N N 38.645 28.367 25.944 -3.241 -0.521 0.271 O1 TJV 10 TJV C2 C7 C 0 1 Y N N 39.575 27.487 25.436 -1.885 -0.654 0.200 C2 TJV 11 TJV C1 C8 C 0 1 Y N N 39.449 26.611 24.371 -1.063 -1.760 0.363 C1 TJV 12 TJV H1 H1 H 0 1 N N N 42.732 26.835 26.436 0.471 1.698 -0.413 H1 TJV 13 TJV H2 H2 H 0 1 N N N 39.345 30.107 26.840 -4.388 1.218 0.116 H2 TJV 14 TJV H3 H3 H 0 1 N N N 44.756 24.586 25.041 2.616 -2.053 -1.016 H3 TJV 15 TJV H4 H4 H 0 1 N N N 44.041 25.996 25.749 4.017 -1.152 -0.797 H4 TJV 16 TJV H5 H5 H 0 1 N N N 40.453 25.098 23.246 0.940 -2.496 0.364 H5 TJV 17 TJV H6 H6 H 0 1 N N N 38.538 26.567 23.792 -1.495 -2.725 0.581 H6 TJV 18 TJV H8 H8 H 0 1 N N N 38.732 28.848 27.964 -3.737 0.589 -1.429 H8 TJV 19 # # 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 TJV S C6 DOUB N N 1 TJV C C1 DOUB Y N 2 TJV C C5 SING Y N 3 TJV C1 C2 SING Y N 4 TJV C6 C5 SING N N 5 TJV C6 N SING N N 6 TJV C5 C4 DOUB Y N 7 TJV C2 O1 SING N N 8 TJV C2 C3 DOUB Y N 9 TJV C4 C3 SING Y N 10 TJV O1 C7 SING N N 11 TJV C3 O SING N N 12 TJV C7 O SING N N 13 TJV C4 H1 SING N N 14 TJV C7 H2 SING N N 15 TJV N H3 SING N N 16 TJV N H4 SING N N 17 TJV C H5 SING N N 18 TJV C1 H6 SING N N 19 TJV C7 H8 SING N N 20 # # 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 TJV SMILES ACDLabs 12.01 "c2c1OCOc1ccc2C(N)=S" TJV InChI InChI 1.03 "InChI=1S/C8H7NO2S/c9-8(12)5-1-2-6-7(3-5)11-4-10-6/h1-3H,4H2,(H2,9,12)" TJV InChIKey InChI 1.03 YHXXBQMLJHUUJU-UHFFFAOYSA-N TJV SMILES_CANONICAL CACTVS 3.385 "NC(=S)c1ccc2OCOc2c1" TJV SMILES CACTVS 3.385 "NC(=S)c1ccc2OCOc2c1" TJV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1C(=S)N)OCO2" TJV SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1C(=S)N)OCO2" # # 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 TJV "SYSTEMATIC NAME" ACDLabs 12.01 "2H-1,3-benzodioxole-5-carbothioamide" TJV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1,3-benzodioxole-5-carbothioamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site TJV "Create component" 2020-03-23 RCSB TJV "Initial release" 2020-06-10 RCSB ##