data_2XX # _chem_comp.id 2XX _chem_comp.name "(2R)-2-ethyl-4-hydroxy-5-methylfuran-3(2H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H10 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 142.152 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2XX _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 4IDD _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 2XX OAC OAC O 0 1 N N N -30.056 27.725 -3.696 0.020 -2.329 0.161 OAC 2XX 1 2XX CAH CAH C 0 1 N N N -30.985 27.055 -3.211 -0.078 -1.118 0.188 CAH 2XX 2 2XX CAI CAI C 0 1 N N N -30.931 25.770 -2.731 -1.238 -0.343 -0.037 CAI 2XX 3 2XX OAD OAD O 0 1 N N N -29.875 24.972 -2.791 -2.472 -0.840 -0.330 OAD 2XX 4 2XX CAG CAG C 0 1 N N N -32.151 25.500 -2.211 -0.934 0.961 0.083 CAG 2XX 5 2XX CAB CAB C 0 1 N N N -32.553 24.240 -1.533 -1.936 2.073 -0.093 CAB 2XX 6 2XX OAF OAF O 0 1 N N N -32.986 26.606 -2.337 0.360 1.165 0.377 OAF 2XX 7 2XX CAJ CAJ C 0 1 N N R -32.282 27.597 -3.074 1.013 -0.108 0.477 CAJ 2XX 8 2XX CAE CAE C 0 1 N N N -32.895 27.534 -4.497 2.130 -0.215 -0.563 CAE 2XX 9 2XX CAA CAA C 0 1 N N N -32.574 28.692 -5.404 3.275 0.725 -0.181 CAA 2XX 10 2XX H1 H1 H 0 1 N N N -29.148 25.437 -3.187 -3.150 -0.161 -0.453 H1 2XX 11 2XX H2 H2 H 0 1 N N N -33.585 24.335 -1.164 -2.399 2.300 0.867 H2 2XX 12 2XX H3 H3 H 0 1 N N N -32.494 23.405 -2.246 -1.431 2.961 -0.472 H3 2XX 13 2XX H4 H4 H 0 1 N N N -31.878 24.048 -0.686 -2.704 1.761 -0.802 H4 2XX 14 2XX H5 H5 H 0 1 N N N -32.320 28.608 -2.641 1.412 -0.255 1.481 H5 2XX 15 2XX H6 H6 H 0 1 N N N -33.989 27.482 -4.391 2.497 -1.240 -0.598 H6 2XX 16 2XX H7 H7 H 0 1 N N N -32.530 26.616 -4.981 1.742 0.065 -1.543 H7 2XX 17 2XX H8 H8 H 0 1 N N N -33.059 28.540 -6.380 2.908 1.750 -0.147 H8 2XX 18 2XX H9 H9 H 0 1 N N N -32.943 29.625 -4.953 3.663 0.445 0.798 H9 2XX 19 2XX H10 H10 H 0 1 N N N -31.485 28.758 -5.543 4.070 0.649 -0.923 H10 2XX 20 # 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 2XX CAA CAE SING N N 1 2XX CAE CAJ SING N N 2 2XX OAC CAH DOUB N N 3 2XX CAH CAJ SING N N 4 2XX CAH CAI SING N N 5 2XX CAJ OAF SING N N 6 2XX OAD CAI SING N N 7 2XX CAI CAG DOUB N N 8 2XX OAF CAG SING N N 9 2XX CAG CAB SING N N 10 2XX OAD H1 SING N N 11 2XX CAB H2 SING N N 12 2XX CAB H3 SING N N 13 2XX CAB H4 SING N N 14 2XX CAJ H5 SING N N 15 2XX CAE H6 SING N N 16 2XX CAE H7 SING N N 17 2XX CAA H8 SING N N 18 2XX CAA H9 SING N N 19 2XX CAA H10 SING N N 20 # 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 2XX SMILES ACDLabs 12.01 "O=C1C(O)=C(OC1CC)C" 2XX InChI InChI 1.03 "InChI=1S/C7H10O3/c1-3-5-7(9)6(8)4(2)10-5/h5,8H,3H2,1-2H3/t5-/m1/s1" 2XX InChIKey InChI 1.03 GWCRPYGYVRXVLI-RXMQYKEDSA-N 2XX SMILES_CANONICAL CACTVS 3.370 "CC[C@H]1OC(=C(O)C1=O)C" 2XX SMILES CACTVS 3.370 "CC[CH]1OC(=C(O)C1=O)C" 2XX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@@H]1C(=O)C(=C(O1)C)O" 2XX SMILES "OpenEye OEToolkits" 1.7.6 "CCC1C(=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 2XX "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-ethyl-4-hydroxy-5-methylfuran-3(2H)-one" 2XX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-2-ethyl-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 2XX "Create component" 2012-12-20 PDBJ 2XX "Initial release" 2013-04-17 RCSB #