data_ME2
# 
_chem_comp.id                                    ME2 
_chem_comp.name                                  1-ETHOXY-2-(2-METHOXYETHOXY)ETHANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H16 O3" 
_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                    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                        148.200 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ME2 
_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 
ME2 C7  C7  C 0 1 N N N 3.135  -23.328 6.374 -1.592 -0.509 4.089  C7  ME2 1  
ME2 C6  C6  C 0 1 N N N 4.649  -23.543 6.389 -0.503 0.385  3.494  C6  ME2 2  
ME2 O3  O3  O 0 1 N N N 5.547  -22.768 7.261 -0.009 -0.202 2.289  O3  ME2 3  
ME2 C5  C5  C 0 1 N N N 5.521  -23.231 8.653 0.999  0.675  1.785  C5  ME2 4  
ME2 C4  C4  C 0 1 N N N 6.056  -24.711 8.707 1.572  0.101  0.487  C4  ME2 5  
ME2 O2  O2  O 0 1 N N N 6.072  -25.356 7.399 0.527  -0.027 -0.478 O2  ME2 6  
ME2 C3  C3  C 0 1 N N N 6.774  -26.614 7.351 1.123  -0.565 -1.661 C3  ME2 7  
ME2 C2  C2  C 0 1 N N N 7.950  -26.749 8.309 0.052  -0.730 -2.741 C2  ME2 8  
ME2 O1  O1  O 0 1 N N N 8.858  -27.814 8.491 -0.526 0.542  -3.036 O1  ME2 9  
ME2 C1  C1  C 0 1 N N N 10.259 -27.445 8.678 -1.513 0.323  -4.046 C1  ME2 10 
ME2 H71 1H7 H 0 1 N N N 2.454  -23.915 5.713 -1.969 -0.061 5.008  H71 ME2 11 
ME2 H72 2H7 H 0 1 N N N 2.768  -23.439 7.420 -2.408 -0.612 3.373  H72 ME2 12 
ME2 H73 3H7 H 0 1 N N N 2.949  -22.246 6.173 -1.175 -1.492 4.308  H73 ME2 13 
ME2 H61 1H6 H 0 1 N N N 4.834  -24.624 6.589 -0.920 1.368  3.275  H61 ME2 14 
ME2 H62 2H6 H 0 1 N N N 5.016  -23.431 5.342 0.312  0.487  4.209  H62 ME2 15 
ME2 H51 1H5 H 0 1 N N N 6.079  -22.551 9.338 0.563  1.654  1.587  H51 ME2 16 
ME2 H52 2H5 H 0 1 N N N 4.513  -23.125 9.117 1.796  0.774  2.522  H52 ME2 17 
ME2 H41 1H4 H 0 1 N N N 7.062  -24.754 9.185 2.341  0.771  0.103  H41 ME2 18 
ME2 H42 2H4 H 0 1 N N N 5.478  -25.317 9.443 2.008  -0.877 0.684  H42 ME2 19 
ME2 H31 1H3 H 0 1 N N N 6.058  -27.455 7.505 1.898  0.112  -2.018 H31 ME2 20 
ME2 H32 2H3 H 0 1 N N N 7.106  -26.825 6.307 1.564  -1.536 -1.436 H32 ME2 21 
ME2 H21 1H2 H 0 1 N N N 8.587  -25.856 8.111 0.506  -1.140 -3.643 H21 ME2 22 
ME2 H22 2H2 H 0 1 N N N 7.521  -26.558 9.320 -0.722 -1.408 -2.384 H22 ME2 23 
ME2 H11 1H1 H 0 1 N N N 10.976 -28.286 8.821 -1.985 1.271  -4.305 H11 ME2 24 
ME2 H12 2H1 H 0 1 N N N 10.595 -26.803 7.830 -1.039 -0.100 -4.931 H12 ME2 25 
ME2 H13 3H1 H 0 1 N N N 10.348 -26.724 9.524 -2.268 -0.368 -3.672 H13 ME2 26 
# 
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 
ME2 C7 C6  SING N N 1  
ME2 C7 H71 SING N N 2  
ME2 C7 H72 SING N N 3  
ME2 C7 H73 SING N N 4  
ME2 C6 O3  SING N N 5  
ME2 C6 H61 SING N N 6  
ME2 C6 H62 SING N N 7  
ME2 O3 C5  SING N N 8  
ME2 C5 C4  SING N N 9  
ME2 C5 H51 SING N N 10 
ME2 C5 H52 SING N N 11 
ME2 C4 O2  SING N N 12 
ME2 C4 H41 SING N N 13 
ME2 C4 H42 SING N N 14 
ME2 O2 C3  SING N N 15 
ME2 C3 C2  SING N N 16 
ME2 C3 H31 SING N N 17 
ME2 C3 H32 SING N N 18 
ME2 C2 O1  SING N N 19 
ME2 C2 H21 SING N N 20 
ME2 C2 H22 SING N N 21 
ME2 O1 C1  SING N N 22 
ME2 C1 H11 SING N N 23 
ME2 C1 H12 SING N N 24 
ME2 C1 H13 SING N N 25 
# 
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 
ME2 SMILES           ACDLabs              10.04 O(CCOCCOCC)C                                       
ME2 InChI            InChI                1.02b InChI=1/C7H16O3/c1-3-9-6-7-10-5-4-8-2/h3-7H2,1-2H3 
ME2 InChIKey         InChI                1.02b CNJRPYFBORAQAU-UHFFFAOYAA                          
ME2 SMILES_CANONICAL CACTVS               3.341 CCOCCOCCOC                                         
ME2 SMILES           CACTVS               3.341 CCOCCOCCOC                                         
ME2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCOCCOCCOC                                         
ME2 SMILES           "OpenEye OEToolkits" 1.5.0 CCOCCOCCOC                                         
# 
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 
ME2 "SYSTEMATIC NAME" ACDLabs              10.04 1-ethoxy-2-(2-methoxyethoxy)ethane 
ME2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-ethoxy-2-(2-methoxyethoxy)ethane 
# 
