data_3U4 # _chem_comp.id 3U4 _chem_comp.name "2-fluorobenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H5 F O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-10-30 _chem_comp.pdbx_modified_date 2015-09-25 _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 140.112 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3U4 _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 4RM2 _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 3U4 C1 C1 C 0 1 N N N -15.144 3.340 24.229 -1.635 -0.256 -0.001 C1 3U4 1 3U4 C2 C2 C 0 1 Y N N -14.614 1.954 24.083 -0.160 -0.284 0.001 C2 3U4 2 3U4 C3 C3 C 0 1 Y N N -14.367 1.496 22.801 0.520 -1.504 -0.002 C3 3U4 3 3U4 C4 C4 C 0 1 Y N N -13.842 0.213 22.737 1.898 -1.523 -0.002 C4 3U4 4 3U4 C5 C5 C 0 1 Y N N -13.600 -0.562 23.894 2.611 -0.336 0.002 C5 3U4 5 3U4 C6 C6 C 0 1 Y N N -13.815 -0.074 25.146 1.949 0.877 0.005 C6 3U4 6 3U4 C7 C7 C 0 1 Y N N -14.332 1.221 25.208 0.566 0.912 -0.001 C7 3U4 7 3U4 O8 O8 O 0 1 N N N -14.556 4.116 25.051 -2.330 -1.410 0.001 O8 3U4 8 3U4 O9 O9 O 0 1 N N N -16.174 3.607 23.522 -2.223 0.807 0.002 O9 3U4 9 3U4 F10 F10 F 0 1 N N N -14.553 1.707 26.432 -0.082 2.098 -0.004 F10 3U4 10 3U4 H1 H1 H 0 1 N N N -14.567 2.089 21.921 -0.033 -2.432 -0.005 H1 3U4 11 3U4 H2 H2 H 0 1 N N N -13.610 -0.208 21.770 2.424 -2.466 -0.004 H2 3U4 12 3U4 H3 H3 H 0 1 N N N -13.234 -1.572 23.781 3.691 -0.358 0.002 H3 3U4 13 3U4 H4 H4 H 0 1 N N N -13.600 -0.651 26.033 2.511 1.799 0.008 H4 3U4 14 3U4 H5 H5 H 0 1 N N N -15.002 4.954 25.070 -3.295 -1.342 0.001 H5 3U4 15 # 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 3U4 C4 C3 DOUB Y N 1 3U4 C4 C5 SING Y N 2 3U4 C3 C2 SING Y N 3 3U4 O9 C1 DOUB N N 4 3U4 C5 C6 DOUB Y N 5 3U4 C2 C1 SING N N 6 3U4 C2 C7 DOUB Y N 7 3U4 C1 O8 SING N N 8 3U4 C6 C7 SING Y N 9 3U4 C7 F10 SING N N 10 3U4 C3 H1 SING N N 11 3U4 C4 H2 SING N N 12 3U4 C5 H3 SING N N 13 3U4 C6 H4 SING N N 14 3U4 O8 H5 SING N N 15 # 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 3U4 SMILES ACDLabs 12.01 "Fc1ccccc1C(=O)O" 3U4 InChI InChI 1.03 "InChI=1S/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)" 3U4 InChIKey InChI 1.03 NSTREUWFTAOOKS-UHFFFAOYSA-N 3U4 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccccc1F" 3U4 SMILES CACTVS 3.385 "OC(=O)c1ccccc1F" 3U4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)C(=O)O)F" 3U4 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)C(=O)O)F" # 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 3U4 "SYSTEMATIC NAME" ACDLabs 12.01 "2-fluorobenzoic acid" 3U4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-fluoranylbenzoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3U4 "Create component" 2014-10-30 RCSB 3U4 "Initial release" 2015-09-30 RCSB #