data_4Z4 # _chem_comp.id 4Z4 _chem_comp.name "2,4-dichloro-5-fluorobenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H3 Cl2 F O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-29 _chem_comp.pdbx_modified_date 2016-08-05 _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 209.002 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4Z4 _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 5C9X _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 4Z4 C10 C1 C 0 1 Y N N 32.123 76.259 62.385 0.711 1.220 -0.003 C10 4Z4 1 4Z4 O01 O1 O 0 1 N N N 35.034 79.885 61.391 -3.244 -0.096 0.001 O01 4Z4 2 4Z4 C02 C2 C 0 1 N N N 34.407 79.293 62.443 -2.366 -0.935 -0.001 C02 4Z4 3 4Z4 O03 O2 O 0 1 N N N 34.820 79.535 63.576 -2.684 -2.244 -0.001 O03 4Z4 4 4Z4 C04 C3 C 0 1 Y N N 33.337 78.351 62.039 -0.950 -0.520 -0.002 C04 4Z4 5 4Z4 C05 C4 C 0 1 Y N N 32.531 78.646 60.937 0.063 -1.482 -0.004 C05 4Z4 6 4Z4 C06 C5 C 0 1 Y N N 31.522 77.748 60.556 1.386 -1.087 0.005 C06 4Z4 7 4Z4 F07 F1 F 0 1 N N N 30.719 78.056 59.503 2.367 -2.016 0.003 F07 4Z4 8 4Z4 C08 C6 C 0 1 Y N N 31.319 76.559 61.272 1.710 0.262 0.001 C08 4Z4 9 4Z4 CL09 CL1 CL 0 0 N N N 30.080 75.504 60.786 3.376 0.751 -0.001 CL09 4Z4 10 4Z4 C11 C7 C 0 1 Y N N 33.137 77.158 62.761 -0.616 0.838 -0.001 C11 4Z4 11 4Z4 CL12 CL2 CL 0 0 N N N 34.118 76.818 64.110 -1.867 2.041 0.002 CL12 4Z4 12 4Z4 H1 H1 H 0 1 N N N 31.964 75.349 62.945 0.970 2.268 -0.002 H1 4Z4 13 4Z4 H2 H2 H 0 1 N N N 35.556 80.134 63.524 -3.625 -2.467 -0.000 H2 4Z4 14 4Z4 H3 H3 H 0 1 N N N 32.683 79.560 60.382 -0.188 -2.532 -0.004 H3 4Z4 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 4Z4 F07 C06 SING N N 1 4Z4 C06 C05 DOUB Y N 2 4Z4 C06 C08 SING Y N 3 4Z4 CL09 C08 SING N N 4 4Z4 C05 C04 SING Y N 5 4Z4 C08 C10 DOUB Y N 6 4Z4 O01 C02 DOUB N N 7 4Z4 C04 C02 SING N N 8 4Z4 C04 C11 DOUB Y N 9 4Z4 C10 C11 SING Y N 10 4Z4 C02 O03 SING N N 11 4Z4 C11 CL12 SING N N 12 4Z4 C10 H1 SING N N 13 4Z4 O03 H2 SING N N 14 4Z4 C05 H3 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 4Z4 SMILES ACDLabs 12.01 "c1c(c(C(=O)O)cc(c1Cl)F)Cl" 4Z4 InChI InChI 1.03 "InChI=1S/C7H3Cl2FO2/c8-4-2-5(9)6(10)1-3(4)7(11)12/h1-2H,(H,11,12)" 4Z4 InChIKey InChI 1.03 KZCWJHUTTSVCRO-UHFFFAOYSA-N 4Z4 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cc(F)c(Cl)cc1Cl" 4Z4 SMILES CACTVS 3.385 "OC(=O)c1cc(F)c(Cl)cc1Cl" 4Z4 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1c(c(cc(c1F)Cl)Cl)C(=O)O" 4Z4 SMILES "OpenEye OEToolkits" 1.9.2 "c1c(c(cc(c1F)Cl)Cl)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 4Z4 "SYSTEMATIC NAME" ACDLabs 12.01 "2,4-dichloro-5-fluorobenzoic acid" 4Z4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2,4-bis(chloranyl)-5-fluoranyl-benzoic 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 4Z4 "Create component" 2015-06-29 RCSB 4Z4 "Initial release" 2016-08-10 RCSB #