data_FC3 # _chem_comp.id FC3 _chem_comp.name "5-[2-(TRIFLUOROMETHYL)PHENYL]-2-FUROIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H7 F3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-11-04 _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 256.177 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FC3 _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 2EVC _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 FC3 OA OA O 0 1 Y N N -1.683 -0.939 8.374 1.134 -0.234 -0.421 OA FC3 1 FC3 CA CA C 0 1 Y N N -0.582 -0.695 9.110 2.360 -0.558 0.044 CA FC3 2 FC3 C C C 0 1 N N N 0.745 -0.501 8.528 3.622 0.069 -0.349 C FC3 3 FC3 OB OB O 0 1 N N N 0.866 -0.570 7.287 3.624 1.070 -1.254 OB FC3 4 FC3 CB CB C 0 1 Y N N -0.939 -0.668 10.439 2.215 -1.588 0.949 CB FC3 5 FC3 CG CG C 0 1 Y N N -2.335 -0.915 10.491 0.848 -1.871 1.023 CG FC3 6 FC3 CD CD C 0 1 Y N N -2.759 -1.076 9.183 0.214 -1.020 0.163 CD FC3 7 FC3 OXT OXT O 0 1 N N N 1.732 -0.275 9.249 4.668 -0.311 0.141 OXT FC3 8 FC3 C1 C1 C 0 1 Y N N -4.129 -1.361 8.667 -1.241 -0.971 -0.083 C1 FC3 9 FC3 C2 C2 C 0 1 Y N N -5.316 -0.585 8.997 -1.922 0.247 -0.021 C2 FC3 10 FC3 C3 C3 C 0 1 Y N N -6.580 -0.938 8.448 -3.281 0.286 -0.259 C3 FC3 11 FC3 C4 C4 C 0 1 Y N N -6.710 -2.043 7.575 -3.970 -0.878 -0.546 C4 FC3 12 FC3 C5 C5 C 0 1 Y N N -5.577 -2.814 7.236 -3.302 -2.089 -0.603 C5 FC3 13 FC3 C6 C6 C 0 1 Y N N -4.307 -2.476 7.775 -1.943 -2.142 -0.374 C6 FC3 14 FC3 CL1 CL1 C 0 1 N N N -5.258 0.614 9.921 -1.173 1.516 0.292 CL1 FC3 15 FC3 F1 F1 F 0 1 N N N -4.243 1.385 9.589 -2.062 2.596 0.285 F1 FC3 16 FC3 F2 F2 F 0 1 N N N -6.378 1.303 9.817 -0.580 1.409 1.554 F2 FC3 17 FC3 F3 F3 F 0 1 N N N -5.100 0.194 11.156 -0.181 1.722 -0.673 F3 FC3 18 FC3 HOB HOB H 0 1 N N N 1.774 -0.428 7.049 4.546 1.339 -1.370 HOB FC3 19 FC3 HB HB H 0 1 N N N -0.284 -0.493 11.279 3.005 -2.078 1.500 HB FC3 20 FC3 HG HG H 0 1 N N N -2.948 -0.967 11.379 0.381 -2.624 1.640 HG FC3 21 FC3 H3 H3 H 0 1 N N N -7.452 -0.354 8.701 -3.808 1.228 -0.216 H3 FC3 22 FC3 H4 H4 H 0 1 N N N -7.677 -2.297 7.167 -5.034 -0.842 -0.727 H4 FC3 23 FC3 H5 H5 H 0 1 N N N -5.676 -3.658 6.569 -3.847 -2.994 -0.828 H5 FC3 24 FC3 H6 H6 H 0 1 N N N -3.449 -3.074 7.507 -1.423 -3.088 -0.420 H6 FC3 25 # 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 FC3 OA CA SING Y N 1 FC3 OA CD SING Y N 2 FC3 CA C SING N N 3 FC3 CA CB DOUB Y N 4 FC3 C OB SING N N 5 FC3 C OXT DOUB N N 6 FC3 OB HOB SING N N 7 FC3 CB CG SING Y N 8 FC3 CB HB SING N N 9 FC3 CG CD DOUB Y N 10 FC3 CG HG SING N N 11 FC3 CD C1 SING Y N 12 FC3 C1 C2 SING Y N 13 FC3 C1 C6 DOUB Y N 14 FC3 C2 C3 DOUB Y N 15 FC3 C2 CL1 SING N N 16 FC3 C3 C4 SING Y N 17 FC3 C3 H3 SING N N 18 FC3 C4 C5 DOUB Y N 19 FC3 C4 H4 SING N N 20 FC3 C5 C6 SING Y N 21 FC3 C5 H5 SING N N 22 FC3 C6 H6 SING N N 23 FC3 CL1 F1 SING N N 24 FC3 CL1 F2 SING N N 25 FC3 CL1 F3 SING N N 26 # 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 FC3 SMILES ACDLabs 10.04 "O=C(O)c2oc(c1c(cccc1)C(F)(F)F)cc2" FC3 SMILES_CANONICAL CACTVS 3.341 "OC(=O)c1oc(cc1)c2ccccc2C(F)(F)F" FC3 SMILES CACTVS 3.341 "OC(=O)c1oc(cc1)c2ccccc2C(F)(F)F" FC3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)c2ccc(o2)C(=O)O)C(F)(F)F" FC3 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)c2ccc(o2)C(=O)O)C(F)(F)F" FC3 InChI InChI 1.03 "InChI=1S/C12H7F3O3/c13-12(14,15)8-4-2-1-3-7(8)9-5-6-10(18-9)11(16)17/h1-6H,(H,16,17)" FC3 InChIKey InChI 1.03 IJPNRBZMRINMMR-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 FC3 "SYSTEMATIC NAME" ACDLabs 10.04 "5-[2-(trifluoromethyl)phenyl]furan-2-carboxylic acid" FC3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-[2-(trifluoromethyl)phenyl]furan-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 FC3 "Create component" 2005-11-04 RCSB FC3 "Modify aromatic_flag" 2011-06-04 RCSB FC3 "Modify descriptor" 2011-06-04 RCSB #