data_OHE
# 
_chem_comp.id                                    OHE 
_chem_comp.name                                  "HYDROXYETHYL 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                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        46.068 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OHE 
_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        1VSD 
_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 
OHE C1  C1  C 0 1 N N N 51.253 44.042 59.862 1.285  -0.246 0.000  C1  OHE 1 
OHE C2  C2  C 0 1 N N N 52.769 44.238 59.785 -0.011 0.566  0.000  C2  OHE 2 
OHE O   O   O 0 1 N N N 53.432 43.057 59.271 -1.130 -0.322 0.000  O   OHE 3 
OHE H11 1H1 H 0 1 N N N 50.989 43.135 60.455 1.320  -0.875 0.890  H11 OHE 4 
OHE H12 2H1 H 0 1 N N N 50.743 44.951 60.258 1.320  -0.875 -0.890 H12 OHE 5 
OHE H13 3H1 H 0 1 N N N 50.831 43.734 58.877 2.139  0.432  0.000  H13 OHE 6 
OHE H21 1H2 H 0 1 N N N 53.033 45.144 59.192 -0.046 1.195  0.890  H21 OHE 7 
OHE H22 2H2 H 0 1 N N N 53.190 44.546 60.770 -0.046 1.195  -0.890 H22 OHE 8 
OHE HO  HO  H 0 1 N N N 54.373 43.178 59.223 -1.925 0.229  0.000  HO  OHE 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 
OHE C1 C2  SING N N 1 
OHE C1 H11 SING N N 2 
OHE C1 H12 SING N N 3 
OHE C1 H13 SING N N 4 
OHE C2 O   SING N N 5 
OHE C2 H21 SING N N 6 
OHE C2 H22 SING N N 7 
OHE 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 
OHE SMILES           ACDLabs              10.04 OCC                              
OHE InChI            InChI                1.02b InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3 
OHE InChIKey         InChI                1.02b LFQSCWFLJHTTHZ-UHFFFAOYAB        
OHE SMILES_CANONICAL CACTVS               3.341 CCO                              
OHE SMILES           CACTVS               3.341 CCO                              
OHE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCO                              
OHE 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 
OHE "SYSTEMATIC NAME" ACDLabs              10.04 ethanol 
OHE "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 
OHE "Create component" 1999-07-08 RCSB 
# 
