data_FUR # _chem_comp.id FUR _chem_comp.name Furazolidone _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H5 N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-01-21 _chem_comp.pdbx_modified_date 2012-08-08 _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 223.142 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FUR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1OAY _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 FUR O3 O3 O 0 1 N N N 40.594 53.850 81.777 -5.228 0.356 0.055 O3 FUR 1 FUR N1 N1 N 1 1 N N N 39.491 54.283 81.483 -3.983 0.783 0.011 N1 FUR 2 FUR O2 O2 O -1 1 N N N 38.917 55.046 82.242 -3.731 2.075 -0.024 O2 FUR 3 FUR C1 C1 C 0 1 Y N N 38.911 53.929 80.337 -2.866 -0.189 0.006 C1 FUR 4 FUR O1 O1 O 0 1 Y N N 37.895 54.649 79.489 -1.566 0.123 -0.036 O1 FUR 5 FUR C2 C2 C 0 1 Y N N 39.026 52.921 79.650 -3.001 -1.569 0.050 C2 FUR 6 FUR C3 C3 C 0 1 Y N N 38.444 52.815 78.703 -1.730 -2.107 0.026 C3 FUR 7 FUR C4 C4 C 0 1 Y N N 37.669 53.693 78.350 -0.831 -1.011 -0.026 C4 FUR 8 FUR C5 C5 C 0 1 N N N 36.926 53.786 77.340 0.554 -1.088 -0.061 C5 FUR 9 FUR N2 N2 N 0 1 N N N 36.113 53.985 76.443 1.284 0.026 -0.108 N2 FUR 10 FUR N3 N3 N 0 1 Y N N 35.694 52.944 75.582 2.570 -0.042 -0.042 N3 FUR 11 FUR C8 C8 C 0 1 Y N N 34.570 53.024 74.898 3.418 1.004 0.014 C8 FUR 12 FUR O5 O5 O 0 1 N N N 33.756 53.934 74.890 3.104 2.176 0.016 O5 FUR 13 FUR C6 C6 C 0 1 Y N N 36.458 51.721 75.373 3.314 -1.183 -0.022 C6 FUR 14 FUR C7 C7 C 0 1 Y N N 35.563 50.972 74.370 4.613 -0.825 0.051 C7 FUR 15 FUR O4 O4 O 0 1 Y N N 34.433 51.816 74.119 4.674 0.523 0.077 O4 FUR 16 FUR H2 H2 H 0 1 N N N 39.682 52.145 79.957 -3.929 -2.120 0.090 H2 FUR 17 FUR H3 H3 H 0 1 N N N 38.564 51.946 78.105 -1.472 -3.155 0.046 H3 FUR 18 FUR H5 H5 H 0 1 N N N 37.491 53.090 76.771 1.042 -2.052 -0.049 H5 FUR 19 FUR H6 H6 H 0 1 N N N 37.384 51.426 75.799 2.933 -2.193 -0.058 H6 FUR 20 FUR H7 H7 H 0 1 N N N 35.747 50.016 73.947 5.456 -1.499 0.084 H7 FUR 21 # 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 FUR O3 N1 DOUB N N 1 FUR N1 O2 SING N N 2 FUR N1 C1 SING N N 3 FUR C1 O1 SING Y N 4 FUR C1 C2 DOUB Y N 5 FUR O1 C4 SING Y N 6 FUR C2 C3 SING Y N 7 FUR C2 H2 SING N N 8 FUR C3 C4 DOUB Y N 9 FUR C3 H3 SING N N 10 FUR C4 C5 SING N N 11 FUR C5 N2 DOUB N E 12 FUR C5 H5 SING N N 13 FUR N2 N3 SING N N 14 FUR N3 C8 SING Y N 15 FUR N3 C6 SING Y N 16 FUR C8 O5 DOUB N N 17 FUR C8 O4 SING Y N 18 FUR C6 C7 DOUB Y N 19 FUR C6 H6 SING N N 20 FUR C7 O4 SING Y N 21 FUR C7 H7 SING N N 22 # 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 FUR SMILES ACDLabs 10.04 "O=C2OC=CN2/N=C/c1oc([N+]([O-])=O)cc1" FUR SMILES_CANONICAL CACTVS 3.341 "[O-][N+](=O)c1oc(cc1)\C=N\N2C=COC2=O" FUR SMILES CACTVS 3.341 "[O-][N+](=O)c1oc(cc1)C=NN2C=COC2=O" FUR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(oc1C=NN2C=COC2=O)[N+](=O)[O-]" FUR SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(oc1C=NN2C=COC2=O)[N+](=O)[O-]" FUR InChI InChI 1.03 "InChI=1S/C8H5N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-5H/b9-5+" FUR InChIKey InChI 1.03 OEJYWOUVKXLNIN-WEVVVXLNSA-N # 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 FUR "SYSTEMATIC NAME" ACDLabs 10.04 "3-{[(5-nitrofuran-2-yl)methylidene]amino}-1,3-oxazol-2(3H)-one" FUR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazol-2-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 FUR "Create component" 2003-01-21 EBI FUR "Modify descriptor" 2011-06-04 RCSB FUR "Other modification" 2012-08-08 EBI #