data_EOX
# 
_chem_comp.id                                    EOX 
_chem_comp.name                                  "ETHYLOXY GROUP" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C2 H6 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                      EOH 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        46.068 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EOX 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1CSB 
_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 
EOX O   O   O 0 1 N N N 14.478 14.601 62.420 1.517 1.324  -1.723 O   EOX 1 
EOX C1  C1  C 0 1 N N N 14.660 13.587 61.389 1.910 0.913  -0.422 C1  EOX 2 
EOX C2  C2  C 0 1 N N N 13.297 13.070 60.946 1.062 -0.268 -0.001 C2  EOX 3 
EOX H11 1H1 H 0 1 N N N 15.269 13.959 60.532 2.968 0.636  -0.445 H11 EOX 4 
EOX H12 2H1 H 0 1 N N N 15.337 12.765 61.719 1.773 1.750  0.269  H12 EOX 5 
EOX H21 1H2 H 0 1 N N N 13.436 12.294 60.157 1.340 -0.611 1.000  H21 EOX 6 
EOX H22 2H2 H 0 1 N N N 12.687 12.697 61.802 0.000 0.000  0.000  H22 EOX 7 
EOX H23 3H2 H 0 1 N N N 12.620 13.892 60.615 1.180 -1.099 -0.704 H23 EOX 8 
EOX HO1 HO1 H 0 1 N N N 14.438 14.183 63.272 2.158 0.942  -2.345 HO1 EOX 9 
# 
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 
EOX O   C1  SING N N 1 
EOX C1  C2  SING N N 2 
EOX C1  H11 SING N N 3 
EOX C1  H12 SING N N 4 
EOX C2  H21 SING N N 5 
EOX C2  H22 SING N N 6 
EOX C2  H23 SING N N 7 
EOX HO1 O   SING N N 8 
# 
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 
EOX SMILES           ACDLabs              10.04 OCC                              
EOX InChI            InChI                1.02b InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3 
EOX InChIKey         InChI                1.02b LFQSCWFLJHTTHZ-UHFFFAOYAB        
EOX SMILES_CANONICAL CACTVS               3.341 CCO                              
EOX SMILES           CACTVS               3.341 CCO                              
EOX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCO                              
EOX SMILES           "OpenEye OEToolkits" 1.5.0 CCO                              
# 
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 
EOX "SYSTEMATIC NAME" ACDLabs              10.04 ethanol 
EOX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 ethanol 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
EOX "Create component" 1999-07-08 RCSB 
# 
