data_JBN # _chem_comp.id JBN _chem_comp.name "1,2-oxazole-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H4 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-13 _chem_comp.pdbx_modified_date 2020-02-28 _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 112.087 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JBN _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 6QOA _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 JBN O01 O1 O 0 1 N N N -18.752 15.923 -12.789 -2.021 -1.130 -0.002 O01 JBN 1 JBN C02 C1 C 0 1 N N N -18.363 17.056 -12.612 -1.418 -0.074 -0.002 C02 JBN 2 JBN N03 N1 N 0 1 N N N -16.985 17.330 -12.389 -2.097 1.090 0.003 N03 JBN 3 JBN C04 C2 C 0 1 Y N N -19.353 18.190 -12.610 0.057 -0.068 -0.002 C04 JBN 4 JBN O05 O2 O 0 1 Y N N -19.025 19.505 -12.558 0.862 1.012 -0.001 O05 JBN 5 JBN N06 N2 N 0 1 Y N N -20.215 20.216 -12.567 2.028 0.694 -0.001 N06 JBN 6 JBN C07 C3 C 0 1 Y N N -21.256 19.360 -12.624 2.181 -0.598 -0.001 C07 JBN 7 JBN C08 C4 C 0 1 Y N N -20.739 18.067 -12.653 0.884 -1.158 0.005 C08 JBN 8 JBN H1 H1 H 0 1 N N N -16.322 16.582 -12.377 -3.067 1.086 0.007 H1 JBN 9 JBN H2 H2 H 0 1 N N N -16.679 18.271 -12.244 -1.615 1.932 0.003 H2 JBN 10 JBN H3 H3 H 0 1 N N N -22.302 19.629 -12.644 3.117 -1.137 -0.000 H3 JBN 11 JBN H4 H4 H 0 1 N N N -21.304 17.148 -12.700 0.609 -2.202 0.006 H4 JBN 12 # # 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 JBN O01 C02 DOUB N N 1 JBN C08 C07 SING Y N 2 JBN C08 C04 DOUB Y N 3 JBN C07 N06 DOUB Y N 4 JBN C02 C04 SING N N 5 JBN C02 N03 SING N N 6 JBN C04 O05 SING Y N 7 JBN N06 O05 SING Y N 8 JBN N03 H1 SING N N 9 JBN N03 H2 SING N N 10 JBN C07 H3 SING N N 11 JBN C08 H4 SING N N 12 # # 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 JBN InChI InChI 1.03 "InChI=1S/C4H4N2O2/c5-4(7)3-1-2-6-8-3/h1-2H,(H2,5,7)" JBN InChIKey InChI 1.03 DSIBSRXKQRYPJP-UHFFFAOYSA-N JBN SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1oncc1" JBN SMILES CACTVS 3.385 "NC(=O)c1oncc1" JBN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cnoc1C(=O)N" JBN SMILES "OpenEye OEToolkits" 2.0.7 "c1cnoc1C(=O)N" # _pdbx_chem_comp_identifier.comp_id JBN _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 "1,2-oxazole-5-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JBN "Create component" 2019-02-13 RCSB JBN "Initial release" 2020-03-04 RCSB ##