data_OXA
# 
_chem_comp.id                                    OXA 
_chem_comp.name                                  "OXYDIMETHYLENE GROUP" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C2 H5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        45.060 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OXA 
_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        ? 
_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 
OXA O1  O1  O 0 1 N N N 10.115 -5.153 11.840 -1.130 -0.322 0.000  O1  OXA 1 
OXA C1  C1  C 0 1 N N N 9.188  -6.147 11.480 -0.011 0.566  0.000  C1  OXA 2 
OXA C2  C2  C 0 1 N N N 7.996  -6.203 12.352 1.285  -0.246 0.000  C2  OXA 3 
OXA H11 1H1 H 0 1 N N N 8.886  -6.032 10.412 -0.046 1.195  0.890  H11 OXA 4 
OXA H12 2H1 H 0 1 N N N 9.683  -7.144 11.430 -0.046 1.195  -0.890 H12 OXA 5 
OXA H21 1H2 H 0 1 N N N 7.500  -5.205 12.402 1.320  -0.875 0.890  H21 OXA 6 
OXA H22 2H2 H 0 1 N N N 7.261  -6.991 12.067 1.320  -0.875 -0.890 H22 OXA 7 
OXA H23 3H2 H 0 1 N N N 8.297  -6.317 13.419 2.139  0.432  0.000  H23 OXA 8 
# 
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 
OXA O1 C1  SING N N 1 
OXA C1 C2  SING N N 2 
OXA C1 H11 SING N N 3 
OXA C1 H12 SING N N 4 
OXA C2 H21 SING N N 5 
OXA C2 H22 SING N N 6 
OXA C2 H23 SING N N 7 
# 
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 
OXA SMILES           ACDLabs              10.04 OCC                              
OXA InChI            InChI                1.02b InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3 
OXA InChIKey         InChI                1.02b LFQSCWFLJHTTHZ-UHFFFAOYAB        
OXA SMILES_CANONICAL CACTVS               3.341 CC[O]                            
OXA SMILES           CACTVS               3.341 CC[O]                            
OXA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[O]                            
OXA SMILES           "OpenEye OEToolkits" 1.5.0 CC[O]                            
# 
_pdbx_chem_comp_identifier.comp_id           OXA 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        ethanol 
# 
