data_FOA # _chem_comp.id FOA _chem_comp.name "2-FUROIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-03-10 _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 112.083 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FOA _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 2GAG _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 FOA C1 C1 C 0 1 N N N -25.020 -11.126 -14.722 1.385 -0.081 0.000 C1 FOA 1 FOA C2 C2 C 0 1 Y N N -25.618 -10.140 -13.841 -0.080 -0.052 0.001 C2 FOA 2 FOA C3 C3 C 0 1 Y N N -26.781 -10.147 -13.177 -0.905 -1.141 -0.004 C3 FOA 3 FOA C4 C4 C 0 1 Y N N -26.841 -8.942 -12.477 -2.220 -0.650 0.002 C4 FOA 4 FOA C5 C5 C 0 1 Y N N -25.720 -8.257 -12.740 -2.141 0.699 0.000 C5 FOA 5 FOA O6 O6 O 0 1 N N N -23.891 -10.874 -15.244 1.971 -1.147 0.001 O6 FOA 6 FOA O7 O7 O 0 1 N N N -25.662 -12.163 -14.905 2.083 1.073 -0.001 O7 FOA 7 FOA O8 O8 O 0 1 Y N N -24.921 -8.966 -13.592 -0.850 1.056 0.000 O8 FOA 8 FOA H3 H3 H 0 1 N N N -27.525 -10.930 -13.182 -0.604 -2.178 -0.004 H3 FOA 9 FOA H4 H4 H 0 1 N N N -27.648 -8.618 -11.836 -3.124 -1.240 0.003 H4 FOA 10 FOA H5 H5 H 0 1 N N N -25.482 -7.284 -12.336 -2.981 1.378 0.000 H5 FOA 11 FOA HO7 HO7 H 0 1 N N N -25.181 -12.734 -15.492 3.050 1.053 -0.001 HO7 FOA 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 FOA C1 C2 SING N N 1 FOA C1 O6 DOUB N N 2 FOA C1 O7 SING N N 3 FOA C2 C3 DOUB Y N 4 FOA C2 O8 SING Y N 5 FOA C3 C4 SING Y N 6 FOA C3 H3 SING N N 7 FOA C4 C5 DOUB Y N 8 FOA C4 H4 SING N N 9 FOA C5 O8 SING Y N 10 FOA C5 H5 SING N N 11 FOA O7 HO7 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 FOA SMILES ACDLabs 10.04 "O=C(O)c1occc1" FOA SMILES_CANONICAL CACTVS 3.341 "OC(=O)c1occc1" FOA SMILES CACTVS 3.341 "OC(=O)c1occc1" FOA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(oc1)C(=O)O" FOA SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(oc1)C(=O)O" FOA InChI InChI 1.03 "InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)" FOA InChIKey InChI 1.03 SMNDYUVBFMFKNZ-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 FOA "SYSTEMATIC NAME" ACDLabs 10.04 "furan-2-carboxylic acid" FOA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "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 FOA "Create component" 2006-03-10 RCSB FOA "Modify descriptor" 2011-06-04 RCSB #