data_2FX # _chem_comp.id 2FX _chem_comp.name "1-benzothiophen-2-ylacetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H8 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-10-30 _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 192.234 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2FX _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 3KFS _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 2FX O1 O1 O 0 1 N N N -7.876 -22.555 26.183 -4.472 -0.348 0.196 O1 2FX 1 2FX C2 C2 C 0 1 N N N -9.026 -22.717 25.534 -3.135 -0.260 0.264 C2 2FX 2 2FX O3 O3 O 0 1 N N N -9.470 -23.844 25.464 -2.575 -0.380 1.328 O3 2FX 3 2FX C4 C4 C 0 1 Y N N -11.092 -21.810 24.284 -0.866 0.043 -0.639 C4 2FX 4 2FX C5 C5 C 0 1 Y N N -12.007 -22.854 23.998 -0.064 -1.004 -0.630 C5 2FX 5 2FX C6 C6 C 0 1 Y N N -13.184 -22.508 23.319 1.313 -0.717 -0.264 C6 2FX 6 2FX C7 C7 C 0 1 Y N N -14.237 -23.345 22.922 2.412 -1.596 -0.158 C7 2FX 7 2FX C8 C8 C 0 1 Y N N -15.363 -22.800 22.283 3.638 -1.127 0.203 C8 2FX 8 2FX C9 C9 C 0 1 Y N N -15.491 -21.456 21.962 3.827 0.221 0.474 C9 2FX 9 2FX C10 C10 C 0 1 Y N N -14.449 -20.586 22.322 2.774 1.100 0.379 C10 2FX 10 2FX C11 C11 C 0 1 Y N N -13.350 -21.145 22.996 1.507 0.640 0.009 C11 2FX 11 2FX S12 S12 S 0 1 Y N N -11.901 -20.440 23.613 -0.008 1.509 -0.202 S12 2FX 12 2FX C13 C13 C 0 1 N N N -9.726 -21.537 24.919 -2.331 -0.012 -0.986 C13 2FX 13 2FX HO1 HO1 H 0 1 N N N -7.572 -23.396 26.504 -4.945 -0.508 1.024 HO1 2FX 14 2FX H5 H5 H 0 1 N N N -11.806 -23.874 24.291 -0.406 -1.998 -0.876 H5 2FX 15 2FX H7 H7 H 0 1 N N N -14.182 -24.408 23.107 2.280 -2.648 -0.366 H7 2FX 16 2FX H8 H8 H 0 1 N N N -16.175 -23.465 22.027 4.471 -1.811 0.280 H8 2FX 17 2FX H9 H9 H 0 1 N N N -16.368 -21.089 21.449 4.805 0.580 0.761 H9 2FX 18 2FX H10 H10 H 0 1 N N N -14.491 -19.532 22.091 2.927 2.148 0.591 H10 2FX 19 2FX H13 H13 H 0 1 N N N -9.881 -20.797 25.718 -2.506 -0.820 -1.697 H13 2FX 20 2FX H13A H13A H 0 0 N N N -9.071 -21.147 24.126 -2.635 0.936 -1.431 H13A 2FX 21 # 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 2FX C2 O1 SING N N 1 2FX O1 HO1 SING N N 2 2FX C13 C2 SING N N 3 2FX O3 C2 DOUB N N 4 2FX S12 C4 SING Y N 5 2FX C5 C4 DOUB Y N 6 2FX C4 C13 SING N N 7 2FX C6 C5 SING Y N 8 2FX C5 H5 SING N N 9 2FX C7 C6 DOUB Y N 10 2FX C11 C6 SING Y N 11 2FX C8 C7 SING Y N 12 2FX C7 H7 SING N N 13 2FX C9 C8 DOUB Y N 14 2FX C8 H8 SING N N 15 2FX C9 C10 SING Y N 16 2FX C9 H9 SING N N 17 2FX C10 C11 DOUB Y N 18 2FX C10 H10 SING N N 19 2FX C11 S12 SING Y N 20 2FX C13 H13 SING N N 21 2FX C13 H13A SING N N 22 # 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 2FX SMILES ACDLabs 11.02 "O=C(O)Cc2sc1ccccc1c2" 2FX SMILES_CANONICAL CACTVS 3.352 "OC(=O)Cc1sc2ccccc2c1" 2FX SMILES CACTVS 3.352 "OC(=O)Cc1sc2ccccc2c1" 2FX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)cc(s2)CC(=O)O" 2FX SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)cc(s2)CC(=O)O" 2FX InChI InChI 1.03 "InChI=1S/C10H8O2S/c11-10(12)6-8-5-7-3-1-2-4-9(7)13-8/h1-5H,6H2,(H,11,12)" 2FX InChIKey InChI 1.03 SAAWNQLNUJBOLW-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 2FX "SYSTEMATIC NAME" ACDLabs 11.02 "1-benzothiophen-2-ylacetic acid" 2FX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2-(1-benzothiophen-2-yl)ethanoic 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 2FX "Create component" 2009-10-30 RCSB 2FX "Modify aromatic_flag" 2011-06-04 RCSB 2FX "Modify descriptor" 2011-06-04 RCSB #