data_CXE
# 
_chem_comp.id                                    CXE 
_chem_comp.name                                  "PENTAETHYLENE GLYCOL MONODECYL ETHER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H42 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-05-02 
_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                        378.544 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CXE 
_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        1P4T 
_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 
CXE C1   C1   C 0 1 N N N ?      ?      ?      -1.447  0.815  -18.326 C1   CXE 1  
CXE C2   C2   C 0 1 N N N ?      ?      ?      -2.061  1.118  -16.968 C2   CXE 2  
CXE C3   C3   C 0 1 N N N 41.019 31.874 24.333 -2.729  -0.119 -16.367 C3   CXE 3  
CXE C4   C4   C 0 1 N N N 41.271 30.366 24.225 -3.315  0.181  -14.986 C4   CXE 4  
CXE C5   C5   C 0 1 N N N 41.896 29.810 25.501 -3.949  -1.069 -14.371 C5   CXE 5  
CXE C6   C6   C 0 1 N N N 43.422 29.789 25.514 -4.490  -0.844 -12.956 C6   CXE 6  
CXE C7   C7   C 0 1 N N N 43.909 28.357 25.770 -5.056  -2.111 -12.312 C7   CXE 7  
CXE C8   C8   C 0 1 N N N 45.393 28.234 26.126 -5.609  -1.823 -10.914 C8   CXE 8  
CXE C9   C9   C 0 1 N N N 45.805 26.847 26.633 -6.150  -3.096 -10.257 C9   CXE 9  
CXE C10  C10  C 0 1 N N N 46.347 26.857 28.058 -6.676  -2.840 -8.850  C10  CXE 10 
CXE O11  O11  O 0 1 N N N 46.175 25.574 28.675 -7.181  -4.045 -8.294  O11  CXE 11 
CXE C12  C12  C 0 1 N N N 47.063 24.518 28.318 -7.682  -3.845 -6.979  C12  CXE 12 
CXE C13  C13  C 0 1 N N N 47.882 24.248 29.560 -8.227  -5.158 -6.451  C13  CXE 13 
CXE O14  O14  O 0 1 N N N 47.968 22.865 29.888 -9.287  -5.592 -7.293  O14  CXE 14 
CXE C15  C15  C 0 1 N N N 47.948 22.644 31.312 -9.838  -6.823 -6.845  C15  CXE 15 
CXE C16  C16  C 0 1 N N N 48.643 21.339 31.712 -10.975 -7.221 -7.766  C16  CXE 16 
CXE O17  O17  O 0 1 N N N 47.762 20.321 32.250 -10.476 -7.349 -9.091  O17  CXE 17 
CXE C18  C18  C 0 1 N N N 48.192 18.954 32.028 -11.503 -7.722 -10.000 C18  CXE 18 
CXE C19  C19  C 0 1 N N N 48.501 18.248 33.350 -10.917 -7.819 -11.396 C19  CXE 19 
CXE O20  O20  O 0 1 N N N 47.820 16.994 33.457 -10.399 -6.548 -11.771 O20  CXE 20 
CXE C21  C21  C 0 1 N N N 47.186 16.689 34.720 -9.816  -6.586 -13.066 C21  CXE 21 
CXE C22  C22  C 0 1 N N N 48.230 16.236 35.743 -9.284  -5.208 -13.409 C22  CXE 22 
CXE O23  O23  O 0 1 N N N 47.660 16.096 37.044 -10.363 -4.281 -13.410 O23  CXE 23 
CXE C24  C24  C 0 1 N N N ?      ?      ?      -9.917  -2.964 -13.705 C24  CXE 24 
CXE C25  C25  C 0 1 N N N ?      ?      ?      -11.108 -2.024 -13.691 C25  CXE 25 
CXE O26  O26  O 0 1 N N N ?      ?      ?      -11.720 -2.070 -12.407 O26  CXE 26 
CXE H011 1H01 H 0 0 N N N ?      ?      ?      -2.211  0.478  -19.035 H011 CXE 27 
CXE H012 2H01 H 0 0 N N N ?      ?      ?      -0.683  0.035  -18.246 H012 CXE 28 
CXE H013 3H01 H 0 0 N N N ?      ?      ?      -0.975  1.712  -18.737 H013 CXE 29 
CXE H021 1H02 H 0 0 N N N ?      ?      ?      -1.278  1.483  -16.293 H021 CXE 30 
CXE H022 2H02 H 0 0 N N N ?      ?      ?      -2.797  1.923  -17.078 H022 CXE 31 
CXE H031 1H03 H 0 0 N N N 41.596 32.710 23.911 -3.524  -0.469 -17.036 H031 CXE 32 
CXE H032 2H03 H 0 0 N N N 41.044 32.604 25.156 -1.994  -0.929 -16.286 H032 CXE 33 
CXE H041 1H04 H 0 0 N N N 40.311 29.858 24.050 -4.065  0.975  -15.080 H041 CXE 34 
CXE H042 2H04 H 0 0 N N N 41.969 30.191 23.393 -2.525  0.555  -14.325 H042 CXE 35 
CXE H051 1H05 H 0 0 N N N 41.563 30.441 26.338 -4.756  -1.433 -15.019 H051 CXE 36 
CXE H052 2H05 H 0 0 N N N 41.570 28.762 25.576 -3.197  -1.866 -14.326 H052 CXE 37 
CXE H061 1H06 H 0 0 N N N 43.802 30.138 24.543 -5.259  -0.062 -12.975 H061 CXE 38 
CXE H062 2H06 H 0 0 N N N 43.792 30.451 26.311 -3.669  -0.464 -12.334 H062 CXE 39 
CXE H071 1H07 H 0 0 N N N 43.329 27.952 26.612 -4.270  -2.873 -12.246 H071 CXE 40 
CXE H072 2H07 H 0 0 N N N 43.768 27.807 24.828 -5.858  -2.523 -12.936 H072 CXE 41 
CXE H081 1H08 H 0 0 N N N 45.978 28.451 25.220 -6.411  -1.078 -10.983 H081 CXE 42 
CXE H082 2H08 H 0 0 N N N 45.584 28.943 26.945 -4.817  -1.389 -10.292 H082 CXE 43 
CXE H091 1H09 H 0 0 N N N 44.919 26.196 26.608 -6.957  -3.514 -10.870 H091 CXE 44 
CXE H092 2H09 H 0 0 N N N 46.614 26.488 25.979 -5.346  -3.841 -10.212 H092 CXE 45 
CXE H101 1H10 H 0 0 N N N 47.419 27.103 28.033 -7.489  -2.108 -8.882  H101 CXE 46 
CXE H102 2H10 H 0 0 N N N 45.794 27.608 28.642 -5.884  -2.455 -8.199  H102 CXE 47 
CXE H121 1H12 H 0 0 N N N 46.503 23.621 28.015 -6.861  -3.479 -6.354  H121 CXE 48 
CXE H122 2H12 H 0 0 N N N 47.698 24.790 27.462 -8.474  -3.092 -7.025  H122 CXE 49 
CXE H131 1H13 H 0 0 N N N 48.901 24.625 29.389 -8.622  -5.042 -5.437  H131 CXE 50 
CXE H132 2H13 H 0 0 N N N 47.382 24.754 30.399 -7.448  -5.926 -6.457  H132 CXE 51 
CXE H151 1H15 H 0 0 N N N 48.468 23.480 31.802 -9.043  -7.575 -6.853  H151 CXE 52 
CXE H152 2H15 H 0 0 N N N 46.896 22.575 31.627 -10.203 -6.683 -5.823  H152 CXE 53 
CXE H161 1H16 H 0 0 N N N 49.123 20.926 30.813 -11.764 -6.462 -7.770  H161 CXE 54 
CXE H162 2H16 H 0 0 N N N 49.351 21.595 32.514 -11.394 -8.185 -7.462  H162 CXE 55 
CXE H181 1H18 H 0 0 N N N 47.389 18.408 31.512 -11.912 -8.684 -9.676  H181 CXE 56 
CXE H182 2H18 H 0 0 N N N 49.108 18.971 31.419 -12.285 -6.958 -9.966  H182 CXE 57 
CXE H191 1H19 H 0 0 N N N 49.584 18.066 33.407 -11.681 -8.105 -12.125 H191 CXE 58 
CXE H192 2H19 H 0 0 N N N 48.159 18.895 34.171 -10.097 -8.543 -11.417 H192 CXE 59 
CXE H211 1H21 H 0 0 N N N 46.678 17.589 35.096 -9.012  -7.328 -13.056 H211 CXE 60 
CXE H212 2H21 H 0 0 N N N 46.458 15.879 34.569 -10.587 -6.887 -13.781 H212 CXE 61 
CXE H221 1H22 H 0 0 N N N 48.637 15.264 35.428 -8.826  -5.198 -14.403 H221 CXE 62 
CXE H222 2H22 H 0 0 N N N 49.021 16.999 35.792 -8.553  -4.883 -12.663 H222 CXE 63 
CXE H241 1H24 H 0 0 N N N ?      ?      ?      -9.179  -2.677 -12.950 H241 CXE 64 
CXE H242 2H24 H 0 0 N N N ?      ?      ?      -9.449  -2.974 -14.693 H242 CXE 65 
CXE H251 1H25 H 0 0 N N N ?      ?      ?      -11.853 -2.321 -14.435 H251 CXE 66 
CXE H252 2H25 H 0 0 N N N ?      ?      ?      -10.786 -0.996 -13.880 H252 CXE 67 
CXE H26  H26  H 0 1 N N N ?      ?      ?      -11.892 -3.006 -12.214 H26  CXE 68 
# 
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 
CXE C1  C2   SING N N 1  
CXE C1  H011 SING N N 2  
CXE C1  H012 SING N N 3  
CXE C1  H013 SING N N 4  
CXE C2  C3   SING N N 5  
CXE C2  H021 SING N N 6  
CXE C2  H022 SING N N 7  
CXE C3  C4   SING N N 8  
CXE C3  H031 SING N N 9  
CXE C3  H032 SING N N 10 
CXE C4  C5   SING N N 11 
CXE C4  H041 SING N N 12 
CXE C4  H042 SING N N 13 
CXE C5  C6   SING N N 14 
CXE C5  H051 SING N N 15 
CXE C5  H052 SING N N 16 
CXE C6  C7   SING N N 17 
CXE C6  H061 SING N N 18 
CXE C6  H062 SING N N 19 
CXE C7  C8   SING N N 20 
CXE C7  H071 SING N N 21 
CXE C7  H072 SING N N 22 
CXE C8  C9   SING N N 23 
CXE C8  H081 SING N N 24 
CXE C8  H082 SING N N 25 
CXE C9  C10  SING N N 26 
CXE C9  H091 SING N N 27 
CXE C9  H092 SING N N 28 
CXE C10 O11  SING N N 29 
CXE C10 H101 SING N N 30 
CXE C10 H102 SING N N 31 
CXE O11 C12  SING N N 32 
CXE C12 C13  SING N N 33 
CXE C12 H121 SING N N 34 
CXE C12 H122 SING N N 35 
CXE C13 O14  SING N N 36 
CXE C13 H131 SING N N 37 
CXE C13 H132 SING N N 38 
CXE O14 C15  SING N N 39 
CXE C15 C16  SING N N 40 
CXE C15 H151 SING N N 41 
CXE C15 H152 SING N N 42 
CXE C16 O17  SING N N 43 
CXE C16 H161 SING N N 44 
CXE C16 H162 SING N N 45 
CXE O17 C18  SING N N 46 
CXE C18 C19  SING N N 47 
CXE C18 H181 SING N N 48 
CXE C18 H182 SING N N 49 
CXE C19 O20  SING N N 50 
CXE C19 H191 SING N N 51 
CXE C19 H192 SING N N 52 
CXE O20 C21  SING N N 53 
CXE C21 C22  SING N N 54 
CXE C21 H211 SING N N 55 
CXE C21 H212 SING N N 56 
CXE C22 O23  SING N N 57 
CXE C22 H221 SING N N 58 
CXE C22 H222 SING N N 59 
CXE O23 C24  SING N N 60 
CXE C24 C25  SING N N 61 
CXE C24 H241 SING N N 62 
CXE C24 H242 SING N N 63 
CXE C25 O26  SING N N 64 
CXE C25 H251 SING N N 65 
CXE C25 H252 SING N N 66 
CXE O26 H26  SING N N 67 
# 
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 
CXE SMILES           ACDLabs              10.04 O(CCO)CCOCCOCCOCCOCCCCCCCCCC                                                                           
CXE InChI            InChI                1.02b InChI=1/C20H42O6/c1-2-3-4-5-6-7-8-9-11-22-13-15-24-17-19-26-20-18-25-16-14-23-12-10-21/h21H,2-20H2,1H3 
CXE InChIKey         InChI                1.02b QAXPOSPGRHYIHE-UHFFFAOYAL                                                                              
CXE SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCOCCOCCOCCOCCOCCO                                                                             
CXE SMILES           CACTVS               3.341 CCCCCCCCCCOCCOCCOCCOCCOCCO                                                                             
CXE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCOCCOCCOCCOCCOCCO                                                                             
CXE SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCOCCOCCOCCOCCOCCO                                                                             
# 
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 
CXE "SYSTEMATIC NAME" ACDLabs              10.04 3,6,9,12,15-pentaoxapentacosan-1-ol                     
CXE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol 
# 
