data_72R # _chem_comp.id 72R _chem_comp.name "5-fluoranyl-1~{H}-indole-2,3-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H4 F N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-18 _chem_comp.pdbx_modified_date 2018-08-24 _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 165.121 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 72R _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 5GPX _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 72R O11 O1 O 0 1 N N N 30.275 -24.833 -22.514 -3.518 0.284 -0.007 O11 72R 1 72R C8 C1 C 0 1 N N N 30.547 -25.471 -23.519 -2.305 0.281 -0.003 C8 72R 2 72R N7 N1 N 0 1 N N N 31.720 -25.466 -24.166 -1.508 1.363 0.001 N7 72R 3 72R C6 C2 C 0 1 Y N N 31.579 -26.288 -25.233 -0.161 1.003 0.004 C6 72R 4 72R C5 C3 C 0 1 Y N N 32.382 -26.456 -26.264 0.994 1.773 0.003 C5 72R 5 72R C4 C4 C 0 1 Y N N 31.996 -27.296 -27.280 2.236 1.166 0.000 C4 72R 6 72R C3 C5 C 0 1 Y N N 30.778 -27.977 -27.240 2.347 -0.216 -0.002 C3 72R 7 72R F10 F1 F 0 1 N N N 30.482 -28.753 -28.260 3.568 -0.795 -0.004 F10 72R 8 72R C2 C6 C 0 1 Y N N 29.919 -27.760 -26.185 1.210 -1.001 -0.000 C2 72R 9 72R C1 C7 C 0 1 Y N N 30.361 -26.914 -25.211 -0.047 -0.396 0.002 C1 72R 10 72R C9 C8 C 0 1 N N N 29.784 -26.549 -23.974 -1.421 -0.931 0.004 C9 72R 11 72R O12 O2 O 0 1 N N N 28.411 -26.395 -23.979 -1.762 -2.096 0.004 O12 72R 12 72R H1 H1 H 0 1 N N N 32.541 -24.955 -23.911 -1.829 2.278 0.001 H1 72R 13 72R H2 H2 H 0 1 N N N 33.330 -25.941 -26.310 0.923 2.851 0.004 H2 72R 14 72R H3 H3 H 0 1 N N N 32.650 -27.433 -28.129 3.129 1.774 -0.001 H3 72R 15 72R H4 H4 H 0 1 N N N 28.950 -28.233 -26.132 1.293 -2.078 -0.002 H4 72R 16 # 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 72R F10 C3 SING N N 1 72R C4 C3 DOUB Y N 2 72R C4 C5 SING Y N 3 72R C3 C2 SING Y N 4 72R C5 C6 DOUB Y N 5 72R C2 C1 DOUB Y N 6 72R C6 C1 SING Y N 7 72R C6 N7 SING N N 8 72R C1 C9 SING N N 9 72R N7 C8 SING N N 10 72R O12 C9 DOUB N N 11 72R C9 C8 SING N N 12 72R C8 O11 DOUB N N 13 72R N7 H1 SING N N 14 72R C5 H2 SING N N 15 72R C4 H3 SING N N 16 72R C2 H4 SING N N 17 # 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 72R InChI InChI 1.03 "InChI=1S/C8H4FNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12)" 72R InChIKey InChI 1.03 GKODDAXOSGGARJ-UHFFFAOYSA-N 72R SMILES_CANONICAL CACTVS 3.385 "Fc1ccc2NC(=O)C(=O)c2c1" 72R SMILES CACTVS 3.385 "Fc1ccc2NC(=O)C(=O)c2c1" 72R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc2c(cc1F)C(=O)C(=O)N2" 72R SMILES "OpenEye OEToolkits" 2.0.5 "c1cc2c(cc1F)C(=O)C(=O)N2" # 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 72R "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "5-fluoranyl-1~{H}-indole-2,3-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 72R "Create component" 2016-08-18 PDBJ 72R "Initial release" 2018-08-29 RCSB #