data_9E9 # _chem_comp.id 9E9 _chem_comp.name "5-chloro thiophene-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H3 Cl O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "5-chloranylthiophene-2-carboxylic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-21 _chem_comp.pdbx_modified_date 2021-03-01 _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 162.594 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9E9 _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 5ZJA _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 9E9 C1 C1 C 0 1 N N N 142.112 31.863 43.450 -2.457 -0.003 0.002 C1 9E9 1 9E9 C2 C2 C 0 1 Y N N 142.753 32.802 42.751 -1.016 0.245 -0.002 C2 9E9 2 9E9 C5 C3 C 0 1 Y N N 143.954 34.090 41.139 1.467 0.184 0.001 C5 9E9 3 9E9 C6 C4 C 0 1 Y N N 143.607 34.804 42.217 0.949 1.421 -0.004 C6 9E9 4 9E9 C7 C5 C 0 1 Y N N 142.925 34.077 43.128 -0.423 1.478 -0.000 C7 9E9 5 9E9 O8 O1 O 0 1 N N N 142.023 30.699 42.994 -3.236 0.932 0.002 O8 9E9 6 9E9 O9 O2 O 0 1 N N N 141.581 32.147 44.549 -2.924 -1.269 -0.000 O9 9E9 7 9E9 S1 S1 S 0 1 Y N N 143.439 32.564 41.278 0.232 -0.994 -0.002 S1 9E9 8 9E9 CL1 CL1 CL 0 0 N N N 144.831 34.703 39.788 3.166 -0.172 0.002 CL1 9E9 9 9E9 H6 H1 H 0 1 N N N 143.847 35.849 42.344 1.566 2.307 -0.004 H6 9E9 10 9E9 H7 H2 H 0 1 N N N 142.558 34.480 44.060 -0.979 2.404 0.004 H7 9E9 11 9E9 H1 H3 H 0 1 N N N 141.154 31.376 44.904 -3.889 -1.332 0.003 H1 9E9 12 # # 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 9E9 CL1 C5 SING N N 1 9E9 C5 S1 SING Y N 2 9E9 C5 C6 DOUB Y N 3 9E9 S1 C2 SING Y N 4 9E9 C6 C7 SING Y N 5 9E9 C2 C7 DOUB Y N 6 9E9 C2 C1 SING N N 7 9E9 O8 C1 DOUB N N 8 9E9 C1 O9 SING N N 9 9E9 C6 H6 SING N N 10 9E9 C7 H7 SING N N 11 9E9 O9 H1 SING N N 12 # # 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 9E9 InChI InChI 1.03 "InChI=1S/C5H3ClO2S/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)" 9E9 InChIKey InChI 1.03 QZLSBOVWPHXCLT-UHFFFAOYSA-N 9E9 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1sc(Cl)cc1" 9E9 SMILES CACTVS 3.385 "OC(=O)c1sc(Cl)cc1" 9E9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(sc1C(=O)O)Cl" 9E9 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(sc1C(=O)O)Cl" # _pdbx_chem_comp_identifier.comp_id 9E9 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "5-chloranylthiophene-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 9E9 "Create component" 2018-03-21 RCSB 9E9 "Modify synonyms" 2018-03-30 RCSB 9E9 "Initial release" 2018-10-10 RCSB 9E9 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 9E9 _pdbx_chem_comp_synonyms.name "5-chloranylthiophene-2-carboxylic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##