data_EOH
# 
_chem_comp.id                                    EOH 
_chem_comp.name                                  ETHANOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAS 
_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                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         EOX 
_chem_comp.formula_weight                        46.068 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EOH 
_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 
EOH C1  C1  C 0 1 N N N 15.212 49.198 7.491 0.566  0.000  -0.011 C1  EOH 1 
EOH C2  C2  C 0 1 N N N 16.069 50.386 7.104 -0.246 0.000  1.285  C2  EOH 2 
EOH O   O   O 0 1 N N N 15.861 48.185 8.256 -0.322 0.000  -1.130 O   EOH 3 
EOH H11 1H1 H 0 1 N N N 14.436 49.529 8.009 1.194  0.890  -0.046 H11 EOH 4 
EOH H12 2H1 H 0 1 N N N 14.861 48.784 6.663 1.194  -0.890 -0.046 H12 EOH 5 
EOH H21 1H2 H 0 1 N N N 15.524 51.034 6.609 0.431  0.000  2.138  H21 EOH 6 
EOH H22 2H2 H 0 1 N N N 16.811 50.084 6.540 -0.874 0.890  1.320  H22 EOH 7 
EOH H23 3H2 H 0 1 N N N 16.425 50.810 7.913 -0.874 -0.890 1.320  H23 EOH 8 
EOH HO  HO  H 0 1 N N N 15.339 47.536 8.361 0.228  0.000  -1.924 HO  EOH 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 
EOH C1 C2  SING N N 1 
EOH C1 O   SING N N 2 
EOH C1 H11 SING N N 3 
EOH C1 H12 SING N N 4 
EOH C2 H21 SING N N 5 
EOH C2 H22 SING N N 6 
EOH C2 H23 SING N N 7 
EOH O  HO  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 
EOH SMILES           ACDLabs              10.04 OCC                              
EOH InChI            InChI                1.02b InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3 
EOH InChIKey         InChI                1.02b LFQSCWFLJHTTHZ-UHFFFAOYAB        
EOH SMILES_CANONICAL CACTVS               3.341 CCO                              
EOH SMILES           CACTVS               3.341 CCO                              
EOH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCO                              
EOH 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 
EOH "SYSTEMATIC NAME" ACDLabs              10.04 ethanol 
EOH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 ethanol 
# 
