data_C21 # _chem_comp.id C21 _chem_comp.name "THIOPHENE-2-CARBOXYLIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-06-21 _chem_comp.pdbx_modified_date 2011-06-04 _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 128.149 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C21 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2HDQ _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 C21 O8 O8 O 0 1 N N N 70.870 -21.734 25.707 2.336 -1.123 0.001 O8 C21 1 C21 C6 C6 C 0 1 N N N 71.559 -20.722 25.981 1.660 -0.112 0.001 C6 C21 2 C21 O7 O7 O 0 1 N N N 72.170 -20.617 27.069 2.256 1.098 0.000 O7 C21 3 C21 C4 C4 C 0 1 Y N N 71.650 -19.614 24.985 0.199 -0.208 0.001 C4 C21 4 C21 S5 S5 S 0 1 Y N N 70.754 -19.849 23.531 -1.014 1.100 0.000 S5 C21 5 C21 C3 C3 C 0 1 Y N N 72.299 -18.388 24.942 -0.603 -1.340 -0.004 C3 C21 6 C21 C2 C2 C 0 1 Y N N 72.061 -17.684 23.742 -1.961 -1.143 0.002 C2 C21 7 C21 C1 C1 C 0 1 Y N N 71.231 -18.342 22.851 -2.448 0.126 0.001 C1 C21 8 C21 HO7 HO7 H 0 1 N N N 72.017 -21.393 27.595 3.221 1.162 0.000 HO7 C21 9 C21 H3 H3 H 0 1 N N N 72.920 -18.013 25.742 -0.177 -2.332 -0.004 H3 C21 10 C21 H2 H2 H 0 1 N N N 72.490 -16.714 23.537 -2.635 -1.987 0.003 H2 C21 11 C21 H1 H1 H 0 1 N N N 70.931 -17.969 21.883 -3.478 0.449 0.001 H1 C21 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 C21 O8 C6 DOUB N N 1 C21 C6 O7 SING N N 2 C21 C6 C4 SING N N 3 C21 O7 HO7 SING N N 4 C21 C4 S5 SING Y N 5 C21 C4 C3 DOUB Y N 6 C21 S5 C1 SING Y N 7 C21 C3 C2 SING Y N 8 C21 C3 H3 SING N N 9 C21 C2 C1 DOUB Y N 10 C21 C2 H2 SING N N 11 C21 C1 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 C21 SMILES ACDLabs 10.04 "O=C(O)c1sccc1" C21 SMILES_CANONICAL CACTVS 3.341 "OC(=O)c1sccc1" C21 SMILES CACTVS 3.341 "OC(=O)c1sccc1" C21 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(sc1)C(=O)O" C21 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(sc1)C(=O)O" C21 InChI InChI 1.03 "InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)" C21 InChIKey InChI 1.03 QERYCTSHXKAMIS-UHFFFAOYSA-N # 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 C21 "SYSTEMATIC NAME" ACDLabs 10.04 "thiophene-2-carboxylic acid" C21 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "thiophene-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 C21 "Create component" 2006-06-21 RCSB C21 "Modify descriptor" 2011-06-04 RCSB #