data_FWN
# 
_chem_comp.id                                    FWN 
_chem_comp.name                                  "2-[2-(2-ethoxyethoxy)ethoxy]ethanol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H18 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-08-08 
_chem_comp.pdbx_modified_date                    2019-02-08 
_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                        178.226 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FWN 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        6HAH 
_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 
FWN O4  O1  O 0 1 N N N 22.638 5.713  28.883 -4.604 0.685  -1.163 O4  FWN 1  
FWN C5  C1  C 0 1 N N N 23.257 5.897  27.606 -3.947 1.519  -0.207 C5  FWN 2  
FWN C6  C2  C 0 1 N N N 22.554 7.036  26.878 -3.303 0.647  0.873  C6  FWN 3  
FWN O7  O2  O 0 1 N N N 22.991 7.133  25.521 -2.267 -0.146 0.289  O7  FWN 4  
FWN C8  C3  C 0 1 N N N 24.179 7.917  25.355 -1.597 -1.001 1.217  C8  FWN 5  
FWN C9  C4  C 0 1 N N N 23.928 9.123  24.461 -0.515 -1.798 0.487  C9  FWN 6  
FWN O10 O3  O 0 1 N N N 24.615 10.258 24.986 0.490  -0.905 0.002  O10 FWN 7  
FWN C11 C5  C 0 1 N N N 23.788 11.420 25.023 1.553  -1.552 -0.699 C11 FWN 8  
FWN C12 C6  C 0 1 N N N 23.801 12.067 26.408 2.565  -0.505 -1.169 C12 FWN 9  
FWN O13 O4  O 0 1 N N N 22.941 13.209 26.391 3.179  0.108  -0.034 O13 FWN 10 
FWN C14 C7  C 0 1 N N N 22.713 13.748 27.692 4.146  1.107  -0.364 C14 FWN 11 
FWN C1  C8  C 0 1 N N N 21.755 14.916 27.594 4.735  1.691  0.921  C1  FWN 12 
FWN H1  H1  H 0 1 N N N 23.070 5.004  29.345 -5.036 1.171  -1.879 H1  FWN 13 
FWN H2  H2  H 0 1 N N N 23.170 4.972  27.017 -3.178 2.108  -0.706 H2  FWN 14 
FWN H3  H3  H 0 1 N N N 24.320 6.146  27.743 -4.676 2.188  0.252  H3  FWN 15 
FWN H4  H4  H 0 1 N N N 22.775 7.982  27.394 -2.879 1.285  1.649  H4  FWN 16 
FWN H5  H5  H 0 1 N N N 21.469 6.855  26.893 -4.058 -0.006 1.311  H5  FWN 17 
FWN H6  H6  H 0 1 N N N 24.960 7.291  24.900 -1.138 -0.398 2.001  H6  FWN 18 
FWN H7  H7  H 0 1 N N N 24.518 8.267  26.341 -2.316 -1.688 1.663  H7  FWN 19 
FWN H8  H8  H 0 1 N N N 22.849 9.333  24.424 -0.064 -2.514 1.174  H8  FWN 20 
FWN H9  H9  H 0 1 N N N 24.295 8.910  23.446 -0.961 -2.332 -0.352 H9  FWN 21 
FWN H10 H10 H 0 1 N N N 24.158 12.147 24.285 2.047  -2.262 -0.036 H10 FWN 22 
FWN H11 H11 H 0 1 N N N 22.756 11.134 24.771 1.150  -2.080 -1.563 H11 FWN 23 
FWN H12 H12 H 0 1 N N N 23.442 11.345 27.157 3.329  -0.986 -1.780 H12 FWN 24 
FWN H13 H13 H 0 1 N N N 24.825 12.379 26.661 2.053  0.255  -1.760 H13 FWN 25 
FWN H14 H14 H 0 1 N N N 22.280 12.972 28.340 4.943  0.659  -0.958 H14 FWN 26 
FWN H15 H15 H 0 1 N N N 23.667 14.091 28.119 3.667  1.900  -0.938 H15 FWN 27 
FWN H16 H16 H 0 1 N N N 21.579 15.332 28.597 5.473  2.453  0.669  H16 FWN 28 
FWN H17 H17 H 0 1 N N N 22.189 15.692 26.946 3.938  2.139  1.515  H17 FWN 29 
FWN H18 H18 H 0 1 N N N 20.801 14.573 27.167 5.214  0.898  1.495  H18 FWN 30 
# 
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 
FWN C9  O10 SING N N 1  
FWN C9  C8  SING N N 2  
FWN O10 C11 SING N N 3  
FWN C11 C12 SING N N 4  
FWN C8  O7  SING N N 5  
FWN O7  C6  SING N N 6  
FWN O13 C12 SING N N 7  
FWN O13 C14 SING N N 8  
FWN C6  C5  SING N N 9  
FWN C1  C14 SING N N 10 
FWN C5  O4  SING N N 11 
FWN O4  H1  SING N N 12 
FWN C5  H2  SING N N 13 
FWN C5  H3  SING N N 14 
FWN C6  H4  SING N N 15 
FWN C6  H5  SING N N 16 
FWN C8  H6  SING N N 17 
FWN C8  H7  SING N N 18 
FWN C9  H8  SING N N 19 
FWN C9  H9  SING N N 20 
FWN C11 H10 SING N N 21 
FWN C11 H11 SING N N 22 
FWN C12 H12 SING N N 23 
FWN C12 H13 SING N N 24 
FWN C14 H14 SING N N 25 
FWN C14 H15 SING N N 26 
FWN C1  H16 SING N N 27 
FWN C1  H17 SING N N 28 
FWN C1  H18 SING N N 29 
# 
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 
FWN InChI            InChI                1.03  InChI=1S/C8H18O4/c1-2-10-5-6-12-8-7-11-4-3-9/h9H,2-8H2,1H3 
FWN InChIKey         InChI                1.03  WFSMVVDJSNMRAR-UHFFFAOYSA-N                                
FWN SMILES_CANONICAL CACTVS               3.385 CCOCCOCCOCCO                                               
FWN SMILES           CACTVS               3.385 CCOCCOCCOCCO                                               
FWN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CCOCCOCCOCCO                                               
FWN SMILES           "OpenEye OEToolkits" 2.0.6 CCOCCOCCOCCO                                               
# 
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 
FWN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[2-(2-ethoxyethoxy)ethoxy]ethanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
FWN "Create component" 2018-08-08 RCSB 
FWN "Initial release"  2019-02-13 RCSB 
# 
