data_TOE
# 
_chem_comp.id                                    TOE 
_chem_comp.name                                  2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C7 H15 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -1 
_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                        163.192 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TOE 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_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 
TOE "O2'"  O2*  O -1 1 N N N ? ? ? -4.348 -0.813 1.083  "O2'"  TOE 1  
TOE "CA'"  CA*  C 0  1 N N N ? ? ? -3.847 -1.264 -0.177 "CA'"  TOE 2  
TOE "CB'"  CB*  C 0  1 N N N ? ? ? -3.070 -0.132 -0.851 "CB'"  TOE 3  
TOE "OC'"  OC*  O 0  1 N N N ? ? ? -1.912 0.179  -0.074 "OC'"  TOE 4  
TOE "CD'"  CD*  C 0  1 N N N ? ? ? -1.232 1.238  -0.752 "CD'"  TOE 5  
TOE "CE'"  CE*  C 0  1 N N N ? ? ? 0.025  1.621  0.033  "CE'"  TOE 6  
TOE "OF'"  OF*  O 0  1 N N N ? ? ? 0.939  0.523  0.033  "OF'"  TOE 7  
TOE "CG'"  CG*  C 0  1 N N N ? ? ? 2.086  0.941  0.777  "CG'"  TOE 8  
TOE "CH'"  CH*  C 0  1 N N N ? ? ? 3.110  -0.195 0.817  "CH'"  TOE 9  
TOE "OI'"  OI*  O 0  1 N N N ? ? ? 3.589  -0.450 -0.505 "OI'"  TOE 10 
TOE "CK'"  CK*  C 0  1 N N N ? ? ? 4.537  -1.515 -0.402 "CK'"  TOE 11 
TOE "HA'1" 1HA* H 0  0 N N N ? ? ? -4.681 -1.562 -0.814 "HA'1" TOE 12 
TOE "HA'2" 2HA* H 0  0 N N N ? ? ? -3.186 -2.117 -0.021 "HA'2" TOE 13 
TOE "HB'1" 1HB* H 0  0 N N N ? ? ? -3.705 0.751  -0.926 "HB'1" TOE 14 
TOE "HB'2" 2HB* H 0  0 N N N ? ? ? -2.764 -0.446 -1.849 "HB'2" TOE 15 
TOE "HD'1" 1HD* H 0  0 N N N ? ? ? -1.890 2.103  -0.828 "HD'1" TOE 16 
TOE "HD'2" 2HD* H 0  0 N N N ? ? ? -0.949 0.906  -1.751 "HD'2" TOE 17 
TOE "HE'1" 1HE* H 0  0 N N N ? ? ? -0.248 1.867  1.059  "HE'1" TOE 18 
TOE "HE'2" 2HE* H 0  0 N N N ? ? ? 0.496  2.486  -0.435 "HE'2" TOE 19 
TOE "HG'1" 1HG* H 0  0 N N N ? ? ? 1.786  1.196  1.794  "HG'1" TOE 20 
TOE "HG'2" 2HG* H 0  0 N N N ? ? ? 2.530  1.814  0.300  "HG'2" TOE 21 
TOE "HH'1" 1HH* H 0  0 N N N ? ? ? 2.639  -1.095 1.213  "HH'1" TOE 22 
TOE "HH'2" 2HH* H 0  0 N N N ? ? ? 3.945  0.091  1.457  "HH'2" TOE 23 
TOE "HK'1" 1HK* H 0  0 N N N ? ? ? 5.353  -1.213 0.254  "HK'1" TOE 24 
TOE "HK'2" 2HK* H 0  0 N N N ? ? ? 4.048  -2.398 0.010  "HK'2" TOE 25 
TOE "HK'3" 3HK* H 0  0 N N N ? ? ? 4.932  -1.746 -1.391 "HK'3" TOE 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 
TOE "O2'" "CA'"  SING N N 1  
TOE "CA'" "CB'"  SING N N 2  
TOE "CA'" "HA'1" SING N N 3  
TOE "CA'" "HA'2" SING N N 4  
TOE "CB'" "OC'"  SING N N 5  
TOE "CB'" "HB'1" SING N N 6  
TOE "CB'" "HB'2" SING N N 7  
TOE "OC'" "CD'"  SING N N 8  
TOE "CD'" "CE'"  SING N N 9  
TOE "CD'" "HD'1" SING N N 10 
TOE "CD'" "HD'2" SING N N 11 
TOE "CE'" "OF'"  SING N N 12 
TOE "CE'" "HE'1" SING N N 13 
TOE "CE'" "HE'2" SING N N 14 
TOE "OF'" "CG'"  SING N N 15 
TOE "CG'" "CH'"  SING N N 16 
TOE "CG'" "HG'1" SING N N 17 
TOE "CG'" "HG'2" SING N N 18 
TOE "CH'" "OI'"  SING N N 19 
TOE "CH'" "HH'1" SING N N 20 
TOE "CH'" "HH'2" SING N N 21 
TOE "OI'" "CK'"  SING N N 22 
TOE "CK'" "HK'1" SING N N 23 
TOE "CK'" "HK'2" SING N N 24 
TOE "CK'" "HK'3" 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 
TOE SMILES           CACTVS               2.87  COCCOCCOCC[O-]                                          
TOE SMILES_CANONICAL CACTVS               2.87  COCCOCCOCC[O-]                                          
TOE INCHI            InChi                1     InChI=1/C7H15O4/c1-9-4-5-11-7-6-10-3-2-8/h2-7H2,1H3/q-1 
TOE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COCCOCCOCC[O-]                                          
TOE SMILES           "OpenEye OEToolkits" 1.5.0 COCCOCCOCC[O-]                                          
# 
_pdbx_chem_comp_identifier.comp_id           TOE 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.5.0 
_pdbx_chem_comp_identifier.identifier        2-[2-(2-methoxyethoxy)ethoxy]ethanolate 
# 
