data_FC2 # _chem_comp.id FC2 _chem_comp.name "5-(2,5-DICHLOROPHENYL)-2-FUROIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H6 Cl2 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 257.070 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FC2 _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 2EVM _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 FC2 OA OA O 0 1 Y N N -1.707 -0.813 8.370 1.547 0.586 -0.253 OA FC2 1 FC2 CA CA C 0 1 Y N N -0.613 -0.569 9.109 2.798 0.298 0.167 CA FC2 2 FC2 C C C 0 1 N N N 0.729 -0.471 8.528 4.020 0.997 -0.231 C FC2 3 FC2 OB OB O 0 1 N N N 0.852 -0.623 7.288 3.954 2.033 -1.094 OB FC2 4 FC2 CB CB C 0 1 Y N N -1.000 -0.443 10.430 2.723 -0.773 1.032 CB FC2 5 FC2 CG CG C 0 1 Y N N -2.419 -0.630 10.458 1.372 -1.120 1.128 CG FC2 6 FC2 CD CD C 0 1 Y N N -2.807 -0.855 9.155 0.679 -0.264 0.320 CD FC2 7 FC2 OXT OXT O 0 1 N N N 1.729 -0.246 9.236 5.095 0.646 0.216 OXT FC2 8 FC2 C1 C1 C 0 1 Y N N -4.145 -1.117 8.593 -0.783 -0.271 0.112 C1 FC2 9 FC2 C2 C2 C 0 1 Y N N -5.368 -0.578 9.126 -1.440 -1.460 -0.215 C2 FC2 10 FC2 C3 C3 C 0 1 Y N N -6.599 -0.901 8.489 -2.808 -1.461 -0.403 C3 FC2 11 FC2 C4 C4 C 0 1 Y N N -6.617 -1.744 7.337 -3.526 -0.286 -0.279 C4 FC2 12 FC2 C5 C5 C 0 1 Y N N -5.407 -2.265 6.818 -2.881 0.898 0.040 C5 FC2 13 FC2 C6 C6 C 0 1 Y N N -4.182 -1.955 7.442 -1.515 0.912 0.236 C6 FC2 14 FC2 CL1 CL1 CL 0 0 N N N -5.381 0.441 10.497 -0.540 -2.937 -0.371 CL1 FC2 15 FC2 CL2 CL2 CL 0 0 N N N -5.401 -3.271 5.433 -3.793 2.367 0.193 CL2 FC2 16 FC2 HOB HOB H 0 1 N N N 1.767 -0.537 7.047 4.859 2.348 -1.222 HOB FC2 17 FC2 HB HB H 0 1 N N N -0.358 -0.243 11.275 3.548 -1.248 1.542 HB FC2 18 FC2 HG HG H 0 1 N N N -3.059 -0.601 11.328 0.955 -1.918 1.725 HG FC2 19 FC2 H3 H3 H 0 1 N N N -7.525 -0.506 8.879 -3.317 -2.380 -0.651 H3 FC2 20 FC2 H4 H4 H 0 1 N N N -7.556 -1.985 6.860 -4.596 -0.291 -0.432 H4 FC2 21 FC2 H6 H6 H 0 1 N N N -3.262 -2.357 7.043 -1.013 1.835 0.485 H6 FC2 22 # 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 FC2 OA CA SING Y N 1 FC2 OA CD SING Y N 2 FC2 CA C SING N N 3 FC2 CA CB DOUB Y N 4 FC2 C OB SING N N 5 FC2 C OXT DOUB N N 6 FC2 OB HOB SING N N 7 FC2 CB CG SING Y N 8 FC2 CB HB SING N N 9 FC2 CG CD DOUB Y N 10 FC2 CG HG SING N N 11 FC2 CD C1 SING Y N 12 FC2 C1 C2 SING Y N 13 FC2 C1 C6 DOUB Y N 14 FC2 C2 C3 DOUB Y N 15 FC2 C2 CL1 SING N N 16 FC2 C3 C4 SING Y N 17 FC2 C3 H3 SING N N 18 FC2 C4 C5 DOUB Y N 19 FC2 C4 H4 SING N N 20 FC2 C5 C6 SING Y N 21 FC2 C5 CL2 SING N N 22 FC2 C6 H6 SING N N 23 # 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 FC2 SMILES ACDLabs 10.04 "O=C(O)c2oc(c1c(Cl)ccc(Cl)c1)cc2" FC2 SMILES_CANONICAL CACTVS 3.341 "OC(=O)c1oc(cc1)c2cc(Cl)ccc2Cl" FC2 SMILES CACTVS 3.341 "OC(=O)c1oc(cc1)c2cc(Cl)ccc2Cl" FC2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1Cl)c2ccc(o2)C(=O)O)Cl" FC2 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1Cl)c2ccc(o2)C(=O)O)Cl" FC2 InChI InChI 1.03 "InChI=1S/C11H6Cl2O3/c12-6-1-2-8(13)7(5-6)9-3-4-10(16-9)11(14)15/h1-5H,(H,14,15)" FC2 InChIKey InChI 1.03 ATAZLMGGQQLRBC-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 FC2 "SYSTEMATIC NAME" ACDLabs 10.04 "5-(2,5-dichlorophenyl)furan-2-carboxylic acid" FC2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-(2,5-dichlorophenyl)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 FC2 "Create component" 2005-11-04 RCSB FC2 "Modify aromatic_flag" 2011-06-04 RCSB FC2 "Modify descriptor" 2011-06-04 RCSB #