data_OME
# 
_chem_comp.id                                    OME 
_chem_comp.name                                  "METHOXY GROUP" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C H3 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                        31.034 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OME 
_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                  EBI 
# 
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 
OME O1  O1  O 0 1 N N N 20.928 13.926 46.254 -0.693 0.068  0.000  O1  OME 1 
OME C1  C1  C 0 1 N N N 22.400 14.078 46.122 0.734  -0.012 0.000  C1  OME 2 
OME H11 1H1 H 0 1 N N N 22.876 13.074 46.221 1.068  -0.545 0.890  H11 OME 3 
OME H12 2H1 H 0 1 N N N 22.691 14.596 45.178 1.068  -0.545 -0.890 H12 OME 4 
OME H13 3H1 H 0 1 N N N 22.817 14.820 46.841 1.153  0.994  0.000  H13 OME 5 
# 
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 
OME O1 C1  SING N N 1 
OME C1 H11 SING N N 2 
OME C1 H12 SING N N 3 
OME C1 H13 SING N N 4 
# 
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 
OME SMILES           ACDLabs              10.04 OC                        
OME InChI            InChI                1.02b InChI=1/CH4O/c1-2/h2H,1H3 
OME InChIKey         InChI                1.02b OKKJLVBELUTLKV-UHFFFAOYAX 
OME SMILES_CANONICAL CACTVS               3.341 "C[O]"                    
OME SMILES           CACTVS               3.341 "C[O]"                    
OME SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[O]"                    
OME SMILES           "OpenEye OEToolkits" 1.5.0 "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 
OME "SYSTEMATIC NAME" ACDLabs 10.04 methanol 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
OME "Create component" 1999-07-08 EBI 
#