data_3XX # _chem_comp.id 3XX _chem_comp.name "(2E)-2-ethylidene-4-hydroxy-5-methylfuran-3(2H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H8 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-12-20 _chem_comp.pdbx_modified_date 2013-04-12 _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 140.137 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3XX _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 4IDE _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 3XX OAC OAC O 0 1 N N N -29.721 25.142 -2.695 1.022 -1.757 -0.003 OAC 3XX 1 3XX CAI CAI C 0 1 N N N -30.851 25.740 -2.846 0.359 -0.734 -0.003 CAI 3XX 2 3XX CAH CAH C 0 1 N N N -31.051 26.858 -3.647 -1.058 -0.619 -0.000 CAH 3XX 3 3XX OAD OAD O 0 1 N N N -30.161 27.471 -4.424 -1.949 -1.650 0.003 OAD 3XX 4 3XX CAG CAG C 0 1 N N N -32.360 27.172 -3.700 -1.360 0.692 -0.001 CAG 3XX 5 3XX CAB CAB C 0 1 N N N -32.999 28.285 -4.510 -2.764 1.240 0.002 CAB 3XX 6 3XX OAF OAF O 0 1 N N N -33.029 26.275 -2.841 -0.252 1.450 -0.004 OAF 3XX 7 3XX CAJ CAJ C 0 1 N N N -32.098 25.395 -2.359 0.853 0.660 -0.001 CAJ 3XX 8 3XX CAE CAE C 0 1 N N N -32.615 24.533 -1.500 2.130 1.062 0.003 CAE 3XX 9 3XX CAA CAA C 0 1 N N N -32.039 23.423 -0.829 3.240 0.044 0.003 CAA 3XX 10 3XX H1 H1 H 0 1 N N N -29.319 27.037 -4.345 -1.537 -2.525 0.003 H1 3XX 11 3XX H2 H2 H 0 1 N N N -34.084 28.295 -4.329 -3.100 1.374 1.031 H2 3XX 12 3XX H3 H3 H 0 1 N N N -32.569 29.251 -4.208 -2.780 2.201 -0.513 H3 3XX 13 3XX H4 H4 H 0 1 N N N -32.807 28.116 -5.580 -3.428 0.543 -0.509 H4 3XX 14 3XX H5 H5 H 0 1 N N N -33.656 24.703 -1.269 2.364 2.117 0.004 H5 3XX 15 3XX H6 H6 H 0 1 N N N -32.797 22.947 -0.189 4.203 0.555 0.006 H6 3XX 16 3XX H7 H7 H 0 1 N N N -31.675 22.695 -1.570 3.159 -0.582 0.892 H7 3XX 17 3XX H8 H8 H 0 1 N N N -31.198 23.766 -0.208 3.163 -0.579 -0.887 H8 3XX 18 # 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 3XX CAB CAG SING N N 1 3XX OAD CAH SING N N 2 3XX CAG CAH DOUB N N 3 3XX CAG OAF SING N N 4 3XX CAH CAI SING N N 5 3XX CAI OAC DOUB N N 6 3XX CAI CAJ SING N N 7 3XX OAF CAJ SING N N 8 3XX CAJ CAE DOUB N E 9 3XX CAE CAA SING N N 10 3XX OAD H1 SING N N 11 3XX CAB H2 SING N N 12 3XX CAB H3 SING N N 13 3XX CAB H4 SING N N 14 3XX CAE H5 SING N N 15 3XX CAA H6 SING N N 16 3XX CAA H7 SING N N 17 3XX CAA H8 SING N N 18 # 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 3XX SMILES ACDLabs 12.01 "O=C1C(\OC(=C1O)C)=C/C" 3XX InChI InChI 1.03 "InChI=1S/C7H8O3/c1-3-5-7(9)6(8)4(2)10-5/h3,8H,1-2H3/b5-3+" 3XX InChIKey InChI 1.03 CWXWDRXNERDGHE-HWKANZROSA-N 3XX SMILES_CANONICAL CACTVS 3.370 "C\C=C/1OC(=C(O)C/1=O)C" 3XX SMILES CACTVS 3.370 "CC=C1OC(=C(O)C1=O)C" 3XX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C/C=C/1\C(=O)C(=C(O1)C)O" 3XX SMILES "OpenEye OEToolkits" 1.7.6 "CC=C1C(=O)C(=C(O1)C)O" # 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 3XX "SYSTEMATIC NAME" ACDLabs 12.01 "(2E)-2-ethylidene-4-hydroxy-5-methylfuran-3(2H)-one" 3XX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2E)-2-ethylidene-5-methyl-4-oxidanyl-furan-3-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3XX "Create component" 2012-12-20 PDBJ 3XX "Initial release" 2013-04-17 RCSB #