data_HOW # _chem_comp.id HOW _chem_comp.name "1,2-oxazol-3-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H4 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-14 _chem_comp.pdbx_modified_date 2019-06-21 _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 84.077 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HOW _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 6Q7T _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 HOW C2 C1 C 0 1 Y N N 11.532 6.384 44.021 0.690 -0.014 0.001 C2 HOW 1 HOW C3 C2 C 0 1 Y N N 10.713 7.496 44.174 -0.149 -1.161 -0.001 C3 HOW 2 HOW N1 N1 N 0 1 N N N 11.288 5.083 44.412 2.081 0.002 0.001 N1 HOW 3 HOW C4 C3 C 0 1 Y N N 11.360 8.528 43.649 -1.401 -0.649 0.000 C4 HOW 4 HOW O5 O1 O 0 1 Y N N 12.549 8.139 43.167 -1.269 0.686 0.002 O5 HOW 5 HOW N6 N2 N 0 1 Y N N 12.677 6.740 43.402 -0.107 1.022 -0.003 N6 HOW 6 HOW H9 H1 H 0 1 N N N 9.736 7.516 44.633 0.144 -2.200 -0.003 H9 HOW 7 HOW H8 H2 H 0 1 N N N 12.067 4.508 44.163 2.576 -0.832 -0.001 H8 HOW 8 HOW H7 H3 H 0 1 N N N 11.154 5.052 45.402 2.556 0.848 0.002 H7 HOW 9 HOW H10 H4 H 0 1 N N N 10.982 9.539 43.615 -2.326 -1.206 -0.001 H10 HOW 10 # # 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 HOW O5 N6 SING Y N 1 HOW O5 C4 SING Y N 2 HOW N6 C2 DOUB Y N 3 HOW C4 C3 DOUB Y N 4 HOW C2 C3 SING Y N 5 HOW C2 N1 SING N N 6 HOW C3 H9 SING N N 7 HOW N1 H8 SING N N 8 HOW N1 H7 SING N N 9 HOW C4 H10 SING N N 10 # # 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 HOW InChI InChI 1.03 "InChI=1S/C3H4N2O/c4-3-1-2-6-5-3/h1-2H,(H2,4,5)" HOW InChIKey InChI 1.03 RHFWLPWDOYJEAL-UHFFFAOYSA-N HOW SMILES_CANONICAL CACTVS 3.385 Nc1ccon1 HOW SMILES CACTVS 3.385 Nc1ccon1 HOW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1conc1N HOW SMILES "OpenEye OEToolkits" 2.0.6 c1conc1N # _pdbx_chem_comp_identifier.comp_id HOW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "1,2-oxazol-3-amine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HOW "Create component" 2018-12-14 EBI HOW "Initial release" 2019-06-26 RCSB ##