data_3R4 # _chem_comp.id 3R4 _chem_comp.name "3-chloro-6-fluoro-1-benzothiophene-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H4 Cl F O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-10-13 _chem_comp.pdbx_modified_date 2015-05-01 _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 230.643 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3R4 _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 4WMV _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 3R4 C13 C1 C 0 1 Y N N 113.843 193.253 35.709 0.735 0.667 -0.002 C13 3R4 1 3R4 O01 O1 O 0 1 N N N 116.869 192.356 34.088 3.563 0.451 -0.001 O01 3R4 2 3R4 C02 C2 C 0 1 N N N 115.651 192.081 34.256 2.894 -0.564 -0.001 C02 3R4 3 3R4 O03 O2 O 0 1 N N N 115.248 190.889 34.128 3.499 -1.770 0.001 O03 3R4 4 3R4 C04 C3 C 0 1 Y N N 114.681 193.194 34.608 1.431 -0.478 -0.001 C04 3R4 5 3R4 S05 S1 S 0 1 Y N N 114.400 194.655 33.728 0.350 -1.860 0.001 S05 3R4 6 3R4 C06 C4 C 0 1 Y N N 113.202 195.312 34.792 -1.067 -0.816 -0.000 C06 3R4 7 3R4 C07 C5 C 0 1 Y N N 112.460 196.494 34.778 -2.429 -1.132 0.001 C07 3R4 8 3R4 C08 C6 C 0 1 Y N N 111.546 196.752 35.797 -3.372 -0.130 0.000 C08 3R4 9 3R4 F09 F1 F 0 1 N N N 110.834 197.890 35.781 -4.687 -0.441 0.002 F09 3R4 10 3R4 C10 C7 C 0 1 Y N N 111.378 195.828 36.830 -2.974 1.204 -0.002 C10 3R4 11 3R4 C11 C8 C 0 1 Y N N 112.115 194.653 36.847 -1.656 1.534 -0.003 C11 3R4 12 3R4 C12 C9 C 0 1 Y N N 113.034 194.396 35.816 -0.662 0.525 -0.002 C12 3R4 13 3R4 CL14 CL1 CL 0 0 N N N 113.790 191.973 36.892 1.509 2.221 0.002 CL14 3R4 14 3R4 H1 H1 H 0 1 N N N 115.982 190.328 33.906 4.466 -1.776 0.001 H1 3R4 15 3R4 H2 H2 H 0 1 N N N 112.594 197.207 33.978 -2.741 -2.166 0.002 H2 3R4 16 3R4 H3 H3 H 0 1 N N N 110.670 196.029 37.620 -3.720 1.985 -0.002 H3 3R4 17 3R4 H4 H4 H 0 1 N N N 111.983 193.940 37.648 -1.364 2.573 -0.005 H4 3R4 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 3R4 S05 C04 SING Y N 1 3R4 S05 C06 SING Y N 2 3R4 O01 C02 DOUB N N 3 3R4 O03 C02 SING N N 4 3R4 C02 C04 SING N N 5 3R4 C04 C13 DOUB Y N 6 3R4 C07 C06 DOUB Y N 7 3R4 C07 C08 SING Y N 8 3R4 C06 C12 SING Y N 9 3R4 C13 C12 SING Y N 10 3R4 C13 CL14 SING N N 11 3R4 F09 C08 SING N N 12 3R4 C08 C10 DOUB Y N 13 3R4 C12 C11 DOUB Y N 14 3R4 C10 C11 SING Y N 15 3R4 O03 H1 SING N N 16 3R4 C07 H2 SING N N 17 3R4 C10 H3 SING N N 18 3R4 C11 H4 SING N N 19 # 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 3R4 SMILES ACDLabs 12.01 "O=C(O)c2sc1cc(F)ccc1c2Cl" 3R4 InChI InChI 1.03 "InChI=1S/C9H4ClFO2S/c10-7-5-2-1-4(11)3-6(5)14-8(7)9(12)13/h1-3H,(H,12,13)" 3R4 InChIKey InChI 1.03 HSRSWUJIPYUCSE-UHFFFAOYSA-N 3R4 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1sc2cc(F)ccc2c1Cl" 3R4 SMILES CACTVS 3.385 "OC(=O)c1sc2cc(F)ccc2c1Cl" 3R4 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2c(cc1F)sc(c2Cl)C(=O)O" 3R4 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc2c(cc1F)sc(c2Cl)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 3R4 "SYSTEMATIC NAME" ACDLabs 12.01 "3-chloro-6-fluoro-1-benzothiophene-2-carboxylic acid" 3R4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-chloranyl-6-fluoranyl-1-benzothiophene-2-carboxylic 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 3R4 "Create component" 2014-10-13 RCSB 3R4 "Initial release" 2015-05-06 RCSB #