data_DXE
# 
_chem_comp.id                                    DXE 
_chem_comp.name                                  1,2-DIMETHOXYETHANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H10 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-06-06 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        90.121 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DXE 
_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        1PJX 
_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 
DXE C4  C4  C 0 1 N N N 8.161 7.856 -1.592 0.345  -0.091 2.743  C4  DXE 1  
DXE O2  O2  O 0 1 N N N 7.659 6.506 -1.777 0.403  0.319  1.375  O2  DXE 2  
DXE C3  C3  C 0 1 N N N 6.286 6.224 -2.042 -0.763 -0.203 0.737  C3  DXE 3  
DXE C2  C2  C 0 1 N N N 5.768 4.819 -1.661 -0.763 0.203  -0.737 C2  DXE 4  
DXE O1  O1  O 0 1 N N N 5.043 4.760 -0.387 0.403  -0.319 -1.375 O1  DXE 5  
DXE C1  C1  C 0 1 N N N 3.856 5.600 -0.599 0.345  0.091  -2.743 C1  DXE 6  
DXE H41 1H4 H 0 1 N N N 9.234 8.076 -1.384 0.331  -1.180 2.794  H41 DXE 7  
DXE H42 2H4 H 0 1 N N N 7.863 8.450 -2.487 1.220  0.285  3.273  H42 DXE 8  
DXE H43 3H4 H 0 1 N N N 7.558 8.329 -0.781 -0.558 0.305  3.204  H43 DXE 9  
DXE H31 1H3 H 0 1 N N N 5.647 6.998 -1.556 -1.653 0.195  1.224  H31 DXE 10 
DXE H32 2H3 H 0 1 N N N 6.068 6.420 -3.117 -0.763 -1.290 0.814  H32 DXE 11 
DXE H21 1H2 H 0 1 N N N 5.141 4.400 -2.483 -0.763 1.290  -0.814 H21 DXE 12 
DXE H22 2H2 H 0 1 N N N 6.605 4.083 -1.664 -1.653 -0.195 -1.224 H22 DXE 13 
DXE H11 1H1 H 0 1 N N N 3.305 5.555 0.369  1.220  -0.285 -3.273 H11 DXE 14 
DXE H12 2H1 H 0 1 N N N 4.086 6.635 -0.943 -0.558 -0.305 -3.204 H12 DXE 15 
DXE H13 3H1 H 0 1 N N N 3.244 5.307 -1.484 0.331  1.180  -2.794 H13 DXE 16 
# 
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 
DXE C4 O2  SING N N 1  
DXE C4 H41 SING N N 2  
DXE C4 H42 SING N N 3  
DXE C4 H43 SING N N 4  
DXE O2 C3  SING N N 5  
DXE C3 C2  SING N N 6  
DXE C3 H31 SING N N 7  
DXE C3 H32 SING N N 8  
DXE C2 O1  SING N N 9  
DXE C2 H21 SING N N 10 
DXE C2 H22 SING N N 11 
DXE O1 C1  SING N N 12 
DXE C1 H11 SING N N 13 
DXE C1 H12 SING N N 14 
DXE C1 H13 SING N N 15 
# 
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 
DXE SMILES           ACDLabs              10.04 "O(C)CCOC"                                 
DXE SMILES_CANONICAL CACTVS               3.341 COCCOC                                     
DXE SMILES           CACTVS               3.341 COCCOC                                     
DXE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COCCOC                                     
DXE SMILES           "OpenEye OEToolkits" 1.5.0 COCCOC                                     
DXE InChI            InChI                1.03  InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3 
DXE InChIKey         InChI                1.03  XTHFKEDIFFGKHM-UHFFFAOYSA-N                
# 
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 
DXE "SYSTEMATIC NAME" ACDLabs              10.04 1,2-dimethoxyethane 
DXE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1,2-dimethoxyethane 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
DXE "Create component"  2003-06-06 RCSB 
DXE "Modify descriptor" 2011-06-04 RCSB 
# 
