data_TJ1 # _chem_comp.id TJ1 _chem_comp.name "3-(propan-2-yl)-1,2,4-oxadiazol-5(4H)-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H8 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-20 _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 128.129 _chem_comp.one_letter_code ? _chem_comp.three_letter_code TJ1 _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 5QY2 _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 TJ1 C4 C1 C 0 1 N N N -0.854 12.096 -34.936 -1.806 0.139 0.046 C4 TJ1 1 TJ1 N1 N1 N 0 1 N N N -0.637 14.046 -35.988 -0.124 -1.052 -0.363 N1 TJ1 2 TJ1 O1 O1 O 0 1 N N N -0.494 10.875 -34.699 -2.971 0.480 0.118 O1 TJ1 3 TJ1 N N2 N 0 1 N N N -1.866 12.878 -34.520 -0.722 0.853 0.434 N TJ1 4 TJ1 O O2 O 0 1 N N N -0.083 12.751 -35.808 -1.333 -1.024 -0.430 O TJ1 5 TJ1 C3 C2 C 0 1 N N N -1.677 14.040 -35.209 0.351 0.034 0.145 C3 TJ1 6 TJ1 C1 C3 C 0 1 N N N -2.648 15.161 -35.083 1.805 0.350 0.379 C1 TJ1 7 TJ1 C2 C4 C 0 1 N N N -1.938 16.493 -35.007 2.593 -0.953 0.526 C2 TJ1 8 TJ1 C C5 C 0 1 N N N -3.581 14.942 -33.910 2.352 1.145 -0.808 C TJ1 9 TJ1 H1 H1 H 0 1 N N N -2.586 12.659 -33.862 -0.704 1.740 0.827 H1 TJ1 10 TJ1 H2 H2 H 0 1 N N N -3.265 15.170 -35.994 1.907 0.940 1.290 H2 TJ1 11 TJ1 H3 H3 H 0 1 N N N -2.680 17.300 -34.915 2.491 -1.544 -0.385 H3 TJ1 12 TJ1 H4 H4 H 0 1 N N N -1.273 16.504 -34.131 3.645 -0.725 0.695 H4 TJ1 13 TJ1 H5 H5 H 0 1 N N N -1.344 16.644 -35.920 2.204 -1.520 1.372 H5 TJ1 14 TJ1 H6 H6 H 0 1 N N N -4.287 15.783 -33.840 3.404 1.374 -0.638 H6 TJ1 15 TJ1 H7 H7 H 0 1 N N N -4.140 14.006 -34.056 2.250 0.555 -1.719 H7 TJ1 16 TJ1 H8 H8 H 0 1 N N N -2.994 14.878 -32.982 1.791 2.074 -0.912 H8 TJ1 17 # # 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 TJ1 N1 O SING N N 1 TJ1 N1 C3 DOUB N N 2 TJ1 O C4 SING N N 3 TJ1 C3 C1 SING N N 4 TJ1 C3 N SING N N 5 TJ1 C1 C2 SING N N 6 TJ1 C1 C SING N N 7 TJ1 C4 O1 DOUB N N 8 TJ1 C4 N SING N N 9 TJ1 N H1 SING N N 10 TJ1 C1 H2 SING N N 11 TJ1 C2 H3 SING N N 12 TJ1 C2 H4 SING N N 13 TJ1 C2 H5 SING N N 14 TJ1 C H6 SING N N 15 TJ1 C H7 SING N N 16 TJ1 C H8 SING N N 17 # # 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 TJ1 SMILES ACDLabs 12.01 "C1(=O)NC(=NO1)C(C)C" TJ1 InChI InChI 1.03 "InChI=1S/C5H8N2O2/c1-3(2)4-6-5(8)9-7-4/h3H,1-2H3,(H,6,7,8)" TJ1 InChIKey InChI 1.03 MSHWTKGAZGNGGH-UHFFFAOYSA-N TJ1 SMILES_CANONICAL CACTVS 3.385 "CC(C)C1=NOC(=O)N1" TJ1 SMILES CACTVS 3.385 "CC(C)C1=NOC(=O)N1" TJ1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C1=NOC(=O)N1" TJ1 SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)C1=NOC(=O)N1" # # 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 TJ1 "SYSTEMATIC NAME" ACDLabs 12.01 "3-(propan-2-yl)-1,2,4-oxadiazol-5(4H)-one" TJ1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-propan-2-yl-4~{H}-1,2,4-oxadiazol-5-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 TJ1 "Create component" 2020-03-20 RCSB TJ1 "Initial release" 2020-06-10 RCSB ##