data_3NJ # _chem_comp.id 3NJ _chem_comp.name 4-fluorooxepine-2,7-dione _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H3 F O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-09-26 _chem_comp.pdbx_modified_date 2014-12-26 _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 142.085 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3NJ _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 4WHR _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 3NJ C1 C1 C 0 1 N N N -9.821 -15.548 -39.998 1.446 0.745 0.089 C1 3NJ 1 3NJ C2 C2 C 0 1 N N N -9.132 -13.838 -40.842 0.381 -1.316 0.116 C2 3NJ 2 3NJ C3 C3 C 0 1 N N N -10.323 -13.130 -41.361 -1.050 -1.017 0.091 C3 3NJ 3 3NJ C4 C4 C 0 1 N N N -11.607 -13.388 -41.177 -1.546 0.173 -0.008 C4 3NJ 4 3NJ C5 C5 C 0 1 N N N -12.046 -14.295 -40.124 -0.885 1.453 -0.019 C5 3NJ 5 3NJ C6 C6 C 0 1 N N N -11.221 -15.237 -39.650 0.374 1.739 0.055 C6 3NJ 6 3NJ O3 O1 O 0 1 N N N -8.966 -15.232 -41.115 1.281 -0.468 0.669 O3 3NJ 7 3NJ F4 F1 F 0 1 N N N -12.508 -12.875 -41.988 -2.892 0.225 -0.112 F4 3NJ 8 3NJ O2 O2 O 0 1 N N N -8.229 -13.436 -40.184 0.772 -2.349 -0.370 O2 3NJ 9 3NJ O1 O3 O 0 1 N N N -9.142 -16.153 -39.220 2.507 1.012 -0.418 O1 3NJ 10 3NJ H1 H1 H 0 1 N N N -10.112 -12.273 -41.984 -1.739 -1.846 0.155 H1 3NJ 11 3NJ H2 H2 H 0 1 N N N -13.045 -14.207 -39.723 -1.542 2.305 -0.114 H2 3NJ 12 3NJ H3 H3 H 0 1 N N N -11.650 -15.873 -38.889 0.652 2.782 0.096 H3 3NJ 13 # 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 3NJ F4 C4 SING N N 1 3NJ C3 C4 DOUB N N 2 3NJ C3 C2 SING N N 3 3NJ C4 C5 SING N N 4 3NJ O3 C2 SING N N 5 3NJ O3 C1 SING N N 6 3NJ C2 O2 DOUB N N 7 3NJ C5 C6 DOUB N N 8 3NJ C1 C6 SING N N 9 3NJ C1 O1 DOUB N N 10 3NJ C3 H1 SING N N 11 3NJ C5 H2 SING N N 12 3NJ C6 H3 SING N N 13 # 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 3NJ SMILES ACDLabs 12.01 "FC=1C=CC(=O)OC(=O)C=1" 3NJ InChI InChI 1.03 "InChI=1S/C6H3FO3/c7-4-1-2-5(8)10-6(9)3-4/h1-3H" 3NJ InChIKey InChI 1.03 MARYQJLDFKFFCO-UHFFFAOYSA-N 3NJ SMILES_CANONICAL CACTVS 3.385 "FC1=CC(=O)OC(=O)C=C1" 3NJ SMILES CACTVS 3.385 "FC1=CC(=O)OC(=O)C=C1" 3NJ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C1=CC(=O)OC(=O)C=C1F" 3NJ SMILES "OpenEye OEToolkits" 1.9.2 "C1=CC(=O)OC(=O)C=C1F" # 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 3NJ "SYSTEMATIC NAME" ACDLabs 12.01 4-fluorooxepine-2,7-dione 3NJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 4-fluoranyloxepine-2,7-dione # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3NJ "Create component" 2014-09-26 RCSB 3NJ "Initial release" 2014-12-31 RCSB #