data_J5G # _chem_comp.id J5G _chem_comp.name "N-(5-methyl-1,2-oxazol-3-yl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 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 2018-08-13 _chem_comp.pdbx_modified_date 2019-12-13 _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 140.140 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J5G _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 5QIS _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 J5G C4 C1 C 0 1 Y N N 13.194 56.601 24.997 -2.030 -0.335 -0.002 C4 J5G 1 J5G C5 C2 C 0 1 N N N 13.265 57.361 26.268 -3.192 -1.294 -0.001 C5 J5G 2 J5G N1 N1 N 0 1 Y N N 13.377 56.439 22.766 -0.997 1.507 0.000 N1 J5G 3 J5G O O1 O 0 1 N N N 13.896 55.116 20.511 1.742 -1.356 0.001 O J5G 4 J5G C1 C3 C 0 1 N N N 13.562 54.120 21.147 2.173 -0.222 -0.000 C1 J5G 5 J5G C C4 C 0 1 N N N 13.608 52.754 20.574 3.661 0.018 -0.001 C J5G 6 J5G N N2 N 0 1 N N N 13.279 54.165 22.469 1.322 0.822 -0.001 N J5G 7 J5G C2 C5 C 0 1 Y N N 13.218 55.254 23.289 -0.056 0.600 0.000 C2 J5G 8 J5G O1 O2 O 0 1 Y N N 13.371 57.322 23.871 -2.096 1.004 0.001 O1 J5G 9 J5G C3 C6 C 0 1 Y N N 13.053 55.308 24.689 -0.716 -0.657 0.002 C3 J5G 10 J5G H1 H1 H 0 1 N N N 13.458 58.422 26.051 -4.127 -0.733 0.001 H1 J5G 11 J5G H2 H2 H 0 1 N N N 12.311 57.264 26.807 -3.147 -1.921 -0.892 H2 J5G 12 J5G H3 H3 H 0 1 N N N 14.079 56.960 26.890 -3.144 -1.923 0.888 H3 J5G 13 J5G H4 H4 H 0 1 N N N 13.975 52.803 19.538 4.183 -0.939 -0.000 H4 J5G 14 J5G H5 H5 H 0 1 N N N 14.285 52.128 21.174 3.937 0.582 -0.891 H5 J5G 15 J5G H6 H6 H 0 1 N N N 12.598 52.318 20.585 3.938 0.584 0.888 H6 J5G 16 J5G H7 H7 H 0 1 N N N 13.090 53.284 22.903 1.666 1.729 -0.001 H7 J5G 17 J5G H8 H8 H 0 1 N N N 12.856 54.487 25.362 -0.273 -1.642 0.002 H8 J5G 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 J5G O C1 DOUB N N 1 J5G C C1 SING N N 2 J5G C1 N SING N N 3 J5G N C2 SING N N 4 J5G N1 C2 DOUB Y N 5 J5G N1 O1 SING Y N 6 J5G C2 C3 SING Y N 7 J5G O1 C4 SING Y N 8 J5G C3 C4 DOUB Y N 9 J5G C4 C5 SING N N 10 J5G C5 H1 SING N N 11 J5G C5 H2 SING N N 12 J5G C5 H3 SING N N 13 J5G C H4 SING N N 14 J5G C H5 SING N N 15 J5G C H6 SING N N 16 J5G N H7 SING N N 17 J5G C3 H8 SING N N 18 # # 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 J5G SMILES ACDLabs 12.01 "c1(C)onc(NC(=O)C)c1" J5G InChI InChI 1.03 "InChI=1S/C6H8N2O2/c1-4-3-6(8-10-4)7-5(2)9/h3H,1-2H3,(H,7,8,9)" J5G InChIKey InChI 1.03 CUYZUESBPHQWRI-UHFFFAOYSA-N J5G SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1cc(C)on1" J5G SMILES CACTVS 3.385 "CC(=O)Nc1cc(C)on1" J5G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(no1)NC(=O)C" J5G SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(no1)NC(=O)C" # # 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 J5G "SYSTEMATIC NAME" ACDLabs 12.01 "N-(5-methyl-1,2-oxazol-3-yl)acetamide" J5G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(5-methyl-1,2-oxazol-3-yl)ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site J5G "Create component" 2018-08-13 RCSB J5G "Initial release" 2019-12-18 RCSB ##