data_2ME
# 
_chem_comp.id                                    2ME 
_chem_comp.name                                  METHOXYETHANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C3 H8 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                         ? 
_chem_comp.formula_weight                        60.095 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2ME 
_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 
2ME "CA'"  CA*  C 0 1 N N N 27.965 1.323 2.704 1.878  0.127  0.000  "CA'"  2ME 1  
2ME "CB'"  CB*  C 0 1 N N N 28.462 2.126 1.545 0.485  -0.506 0.000  "CB'"  2ME 2  
2ME "OC'"  OC*  O 0 1 N N N 29.782 2.705 1.781 -0.506 0.524  0.000  "OC'"  2ME 3  
2ME "CD'"  CD*  C 0 1 N N N 30.879 1.802 1.525 -1.778 -0.127 0.000  "CD'"  2ME 4  
2ME "HA'1" 1HA* H 0 0 N N N 27.974 1.927 3.641 1.997  0.745  0.890  "HA'1" 2ME 5  
2ME "HA'2" 2HA* H 0 0 N N N 28.701 0.536 2.989 2.634  -0.659 0.000  "HA'2" 2ME 6  
2ME "HA'3" 3HA* H 0 0 N N N 26.957 0.881 2.524 1.997  0.744  -0.890 "HA'3" 2ME 7  
2ME "HB'1" 1HB* H 0 0 N N N 28.452 1.522 0.607 0.367  -1.124 -0.890 "HB'1" 2ME 8  
2ME "HB'2" 2HB* H 0 0 N N N 27.725 2.913 1.260 0.367  -1.124 0.890  "HB'2" 2ME 9  
2ME "HD'1" 1HD* H 0 0 N N N 31.886 2.244 1.705 -1.867 -0.750 -0.890 "HD'1" 2ME 10 
2ME "HD'2" 2HD* H 0 0 N N N 30.755 0.861 2.111 -1.867 -0.749 0.890  "HD'2" 2ME 11 
2ME "HD'3" 3HD* H 0 0 N N N 30.812 1.391 0.490 -2.569 0.623  0.000  "HD'3" 2ME 12 
# 
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 
2ME "CA'" "CB'"  SING N N 1  
2ME "CA'" "HA'1" SING N N 2  
2ME "CA'" "HA'2" SING N N 3  
2ME "CA'" "HA'3" SING N N 4  
2ME "CB'" "OC'"  SING N N 5  
2ME "CB'" "HB'1" SING N N 6  
2ME "CB'" "HB'2" SING N N 7  
2ME "OC'" "CD'"  SING N N 8  
2ME "CD'" "HD'1" SING N N 9  
2ME "CD'" "HD'2" SING N N 10 
2ME "CD'" "HD'3" SING N N 11 
# 
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 
2ME SMILES           ACDLabs              10.04 methoxyethane                     
2ME InChI            InChI                1.02b InChI=1/C3H8O/c1-3-4-2/h3H2,1-2H3 
2ME InChIKey         InChI                1.02b XOBKSJJDNFUZPF-UHFFFAOYAP         
2ME SMILES_CANONICAL CACTVS               3.341 CCOC                              
2ME SMILES           CACTVS               3.341 CCOC                              
2ME SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCOC                              
2ME SMILES           "OpenEye OEToolkits" 1.5.0 CCOC                              
# 
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 
2ME "SYSTEMATIC NAME" ACDLabs              10.04 "ethyl methyl ether" 
2ME "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 methoxyethane        
# 
