data_FU2 # _chem_comp.id FU2 _chem_comp.name FURFURAL _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-09-10 _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 96.084 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FU2 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1QXD _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 FU2 C1 C1 C 0 1 N N N 31.051 28.063 33.774 -0.743 -2.846 0.371 C1 FU2 1 FU2 C2 C2 C 0 1 Y N N 32.387 27.949 33.234 -0.223 -2.068 -0.701 C2 FU2 2 FU2 O3 O3 O 0 1 Y N N 32.606 27.157 32.158 0.025 -2.696 -1.880 O3 FU2 3 FU2 C4 C4 C 0 1 Y N N 33.926 27.334 31.999 0.510 -1.752 -2.729 C4 FU2 4 FU2 C5 C5 C 0 1 Y N N 34.542 28.154 32.872 0.573 -0.528 -2.105 C5 FU2 5 FU2 C6 C6 C 0 1 Y N N 33.435 28.591 33.751 0.097 -0.733 -0.788 C6 FU2 6 FU2 OXT OXT O 0 1 N N N ? ? ? -1.014 -2.392 1.505 OXT FU2 7 FU2 H1 H1 H 0 1 N N N 31.664 28.644 34.482 -0.929 -3.945 0.204 H1 FU2 8 FU2 H4 H4 H 0 1 N N N 34.478 26.829 31.188 0.758 -2.099 -3.721 H4 FU2 9 FU2 H5 H5 H 0 1 N N N 35.618 28.393 32.868 0.919 0.396 -2.544 H5 FU2 10 FU2 H6 H6 H 0 1 N N N 33.398 29.265 34.623 0.002 0.003 -0.002 H6 FU2 11 # 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 FU2 C1 C2 SING N N 1 FU2 C1 OXT DOUB N N 2 FU2 C1 H1 SING N N 3 FU2 C2 O3 SING Y N 4 FU2 C2 C6 DOUB Y N 5 FU2 O3 C4 SING Y N 6 FU2 C4 C5 DOUB Y N 7 FU2 C4 H4 SING N N 8 FU2 C5 C6 SING Y N 9 FU2 C5 H5 SING N N 10 FU2 C6 H6 SING N N 11 # 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 FU2 SMILES ACDLabs 10.04 O=Cc1occc1 FU2 SMILES_CANONICAL CACTVS 3.341 O=Cc1occc1 FU2 SMILES CACTVS 3.341 O=Cc1occc1 FU2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(oc1)C=O" FU2 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(oc1)C=O" FU2 InChI InChI 1.03 InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H FU2 InChIKey InChI 1.03 HYBBIBNJHNGZAN-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 FU2 "SYSTEMATIC NAME" ACDLabs 10.04 furan-2-carbaldehyde FU2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 furan-2-carbaldehyde # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FU2 "Create component" 2003-09-10 RCSB FU2 "Modify descriptor" 2011-06-04 RCSB #