data_K8J # _chem_comp.id K8J _chem_comp.name "4-fluorobenzene-1,2-dicarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H5 F O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-08 _chem_comp.pdbx_modified_date 2019-11-08 _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 184.121 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K8J _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 6N0D _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 K8J C10 C1 C 0 1 Y N N 8.400 -14.242 -34.468 -0.125 -0.553 -0.024 C10 K8J 1 K8J C02 C2 C 0 1 N N N 7.054 -12.088 -34.430 1.755 1.092 0.102 C02 K8J 2 K8J C04 C3 C 0 1 Y N N 7.175 -13.605 -34.332 0.311 0.783 0.068 C04 K8J 3 K8J C05 C4 C 0 1 Y N N 6.040 -14.349 -34.067 -0.627 1.811 0.128 C05 K8J 4 K8J C06 C5 C 0 1 Y N N 6.143 -15.725 -33.950 -1.977 1.519 0.096 C06 K8J 5 K8J C07 C6 C 0 1 Y N N 7.365 -16.358 -34.095 -2.407 0.205 0.004 C07 K8J 6 K8J C09 C7 C 0 1 Y N N 8.496 -15.609 -34.358 -1.488 -0.831 -0.056 C09 K8J 7 K8J C11 C8 C 0 1 N N N 9.670 -13.470 -34.791 0.860 -1.653 -0.094 C11 K8J 8 K8J F08 F1 F 0 1 N N N 7.463 -17.716 -33.990 -3.730 -0.069 -0.026 F08 K8J 9 K8J O01 O1 O 0 1 N N N 6.174 -11.565 -35.144 2.467 0.574 0.939 O01 K8J 10 K8J O03 O2 O 0 1 N N N 7.816 -11.389 -33.718 2.282 1.949 -0.794 O03 K8J 11 K8J O12 O3 O 0 1 N N N 10.725 -13.666 -34.142 0.442 -2.934 -0.064 O12 K8J 12 K8J O13 O4 O 0 1 N N N 9.645 -12.658 -35.754 2.045 -1.403 -0.179 O13 K8J 13 K8J H1 H1 H 0 1 N N N 5.083 -13.862 -33.952 -0.299 2.838 0.199 H1 K8J 14 K8J H2 H2 H 0 1 N N N 5.260 -16.311 -33.743 -2.701 2.319 0.143 H2 K8J 15 K8J H3 H3 H 0 1 N N N 9.453 -16.096 -34.477 -1.829 -1.853 -0.128 H3 K8J 16 K8J H4 H4 H 0 1 N N N 7.600 -10.471 -33.829 3.231 2.120 -0.732 H4 K8J 17 K8J H5 H5 H 0 1 N N N 11.421 -13.127 -34.498 1.123 -3.619 -0.112 H5 K8J 18 # # 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 K8J O13 C11 DOUB N N 1 K8J O01 C02 DOUB N N 2 K8J C11 C10 SING N N 3 K8J C11 O12 SING N N 4 K8J C10 C09 DOUB Y N 5 K8J C10 C04 SING Y N 6 K8J C02 C04 SING N N 7 K8J C02 O03 SING N N 8 K8J C09 C07 SING Y N 9 K8J C04 C05 DOUB Y N 10 K8J C07 F08 SING N N 11 K8J C07 C06 DOUB Y N 12 K8J C05 C06 SING Y N 13 K8J C05 H1 SING N N 14 K8J C06 H2 SING N N 15 K8J C09 H3 SING N N 16 K8J O03 H4 SING N N 17 K8J O12 H5 SING N N 18 # # 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 K8J SMILES ACDLabs 12.01 "c1(cc(ccc1C(O)=O)F)C(O)=O" K8J InChI InChI 1.03 "InChI=1S/C8H5FO4/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3H,(H,10,11)(H,12,13)" K8J InChIKey InChI 1.03 OMCXTFVBNCFZMY-UHFFFAOYSA-N K8J SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc(F)cc1C(O)=O" K8J SMILES CACTVS 3.385 "OC(=O)c1ccc(F)cc1C(O)=O" K8J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1F)C(=O)O)C(=O)O" K8J SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1F)C(=O)O)C(=O)O" # # 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 K8J "SYSTEMATIC NAME" ACDLabs 12.01 "4-fluorobenzene-1,2-dicarboxylic acid" K8J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-fluoranylphthalic 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 K8J "Create component" 2018-11-08 RCSB K8J "Initial release" 2019-11-13 RCSB ##