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 
# 
