data_9E6 # _chem_comp.id 9E6 _chem_comp.name "5-chloro thiophene-3-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-3-carboxylic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-21 _chem_comp.pdbx_modified_date 2020-06-17 _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 9E6 _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 5ZJ9 _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 9E6 C1 C1 C 0 1 N N N 142.125 31.801 43.247 -2.393 -0.449 -0.002 C1 9E6 1 9E6 S1 S1 S 0 1 Y N N 143.691 35.321 42.130 1.005 1.581 0.001 S1 9E6 2 9E6 C2 C2 C 0 1 Y N N 142.798 32.962 42.597 -1.009 0.048 -0.001 C2 9E6 3 9E6 C4 C3 C 0 1 Y N N 143.466 32.864 41.357 0.148 -0.817 -0.001 C4 9E6 4 9E6 C5 C4 C 0 1 Y N N 144.003 34.084 40.979 1.297 -0.150 -0.000 C5 9E6 5 9E6 C7 C5 C 0 1 Y N N 142.819 34.246 43.177 -0.686 1.370 0.000 C7 9E6 6 9E6 O8 O1 O 0 1 N N N 142.347 30.660 42.874 -2.609 -1.645 0.002 O8 9E6 7 9E6 O9 O2 O 0 1 N N N 141.264 31.999 44.242 -3.422 0.423 -0.001 O9 9E6 8 9E6 CL1 CL1 CL 0 0 N N N 144.950 34.356 39.419 2.869 -0.887 -0.000 CL1 9E6 9 9E6 H1 H1 H 0 1 N N N 143.548 31.956 40.778 0.086 -1.896 -0.002 H1 9E6 10 9E6 H2 H2 H 0 1 N N N 142.366 34.517 44.119 -1.404 2.176 0.001 H2 9E6 11 9E6 H3 H3 H 0 1 N N N 140.924 31.163 44.538 -4.313 0.049 -0.002 H3 9E6 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 9E6 CL1 C5 SING N N 1 9E6 C5 C4 DOUB Y N 2 9E6 C5 S1 SING Y N 3 9E6 C4 C2 SING Y N 4 9E6 S1 C7 SING Y N 5 9E6 C2 C7 DOUB Y N 6 9E6 C2 C1 SING N N 7 9E6 O8 C1 DOUB N N 8 9E6 C1 O9 SING N N 9 9E6 C4 H1 SING N N 10 9E6 C7 H2 SING N N 11 9E6 O9 H3 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 9E6 InChI InChI 1.03 "InChI=1S/C5H3ClO2S/c6-4-1-3(2-9-4)5(7)8/h1-2H,(H,7,8)" 9E6 InChIKey InChI 1.03 POVPYUUZOZBLOH-UHFFFAOYSA-N 9E6 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1csc(Cl)c1" 9E6 SMILES CACTVS 3.385 "OC(=O)c1csc(Cl)c1" 9E6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(csc1Cl)C(=O)O" 9E6 SMILES "OpenEye OEToolkits" 2.0.6 "c1c(csc1Cl)C(=O)O" # _pdbx_chem_comp_identifier.comp_id 9E6 _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-3-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 9E6 "Create component" 2018-03-21 RCSB 9E6 "Modify synonyms" 2018-03-28 RCSB 9E6 "Initial release" 2018-10-10 RCSB 9E6 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 9E6 _pdbx_chem_comp_synonyms.name "5-chloranylthiophene-3-carboxylic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##