data_AE4
# 
_chem_comp.id                                    AE4 
_chem_comp.name                                  3,6,9,12,15-PENTAOXAHEPTADECAN-1-OL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H26 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-09-29 
_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                        266.331 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AE4 
_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        2C2N 
_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 
AE4 C2   C2   C 0 1 N N N 45.474 0.451  30.688 -7.719 1.439  0.131  C2   AE4 1  
AE4 C3   C3   C 0 1 N N N 45.786 1.649  29.801 -6.746 0.778  1.110  C3   AE4 2  
AE4 O4   O4   O 0 1 N N N 47.136 2.077  29.997 -5.850 -0.072 0.391  O4   AE4 3  
AE4 C5   C5   C 0 1 N N N 47.176 3.273  30.771 -4.972 -0.657 1.355  C5   AE4 4  
AE4 C6   C6   C 0 1 N N N 48.199 3.172  31.887 -3.982 -1.584 0.648  C6   AE4 5  
AE4 O7   O7   O 0 1 N N N 47.584 3.571  33.116 -3.140 -0.814 -0.213 O7   AE4 6  
AE4 C8   C8   C 0 1 N N N 48.480 4.240  33.998 -2.243 -1.731 -0.842 C8   AE4 7  
AE4 C9   C9   C 0 1 N N N 47.649 5.015  35.015 -1.308 -0.967 -1.782 C9   AE4 8  
AE4 C11  C11  C 0 1 N N N 45.882 6.579  35.231 0.367  0.592  -1.947 C11  AE4 9  
AE4 O10  O10  O 0 1 N N N 46.679 5.818  34.328 -0.478 -0.089 -1.018 O10  AE4 10 
AE4 C12  C12  C 0 1 N N N 46.181 8.050  35.015 1.286  1.553  -1.191 C12  AE4 11 
AE4 O13  O13  O 0 1 N N N 46.007 8.700  36.264 2.171  0.806  -0.353 O13  AE4 12 
AE4 C14  C14  C 0 1 N N N 46.823 9.863  36.404 2.999  1.754  0.323  C14  AE4 13 
AE4 C15  C15  C 0 1 N N N 47.722 9.629  37.608 3.974  1.016  1.242  C15  AE4 14 
AE4 O16  O16  O 0 1 N N N 46.869 9.670  38.743 4.868  0.228  0.453  O16  AE4 15 
AE4 C17  C17  C 0 1 N N N 47.574 9.397  39.975 5.749  -0.433 1.364  C17  AE4 16 
AE4 C18  C18  C 0 1 N N N 47.213 10.599 40.832 6.737  -1.298 0.579  C18  AE4 17 
AE4 O19  O19  O 0 1 N N N 47.605 10.498 42.194 7.577  -0.460 -0.217 O19  AE4 18 
AE4 H2C1 1H2C H 0 0 N N N 44.421 0.117  30.535 -7.159 2.030  -0.593 H2C1 AE4 19 
AE4 H2C2 2H2C H 0 0 N N N 45.691 0.661  31.761 -8.288 0.669  -0.390 H2C2 AE4 20 
AE4 H2C3 3H2C H 0 0 N N N 46.200 -0.381 30.532 -8.402 2.087  0.680  H2C3 AE4 21 
AE4 H3C1 1H3C H 0 0 N N N 45.060 2.481  29.957 -6.177 1.547  1.632  H3C1 AE4 22 
AE4 H3C2 2H3C H 0 0 N N N 45.569 1.439  28.728 -7.306 0.186  1.835  H3C2 AE4 23 
AE4 H5C1 1H5C H 0 0 N N N 46.167 3.541  31.163 -4.426 0.131  1.874  H5C1 AE4 24 
AE4 H5C2 2H5C H 0 0 N N N 47.354 4.169  30.132 -5.555 -1.230 2.077  H5C2 AE4 25 
AE4 H6C1 1H6C H 0 0 N N N 49.126 3.751  31.668 -3.371 -2.097 1.390  H6C1 AE4 26 
AE4 H6C2 2H6C H 0 0 N N N 48.660 2.159  31.951 -4.530 -2.318 0.057  H6C2 AE4 27 
AE4 H8C1 1H8C H 0 0 N N N 49.214 4.884  33.460 -1.654 -2.243 -0.080 H8C1 AE4 28 
AE4 H8C2 2H8C H 0 0 N N N 49.211 3.548  34.477 -2.813 -2.463 -1.413 H8C2 AE4 29 
AE4 H9C1 1H9C H 0 0 N N N 48.283 5.619  35.705 -0.684 -1.674 -2.327 H9C1 AE4 30 
AE4 H9C2 2H9C H 0 0 N N N 47.181 4.346  35.774 -1.900 -0.384 -2.488 H9C2 AE4 31 
AE4 H111 1H11 H 0 0 N N N 46.020 6.266  36.292 0.970  -0.135 -2.491 H111 AE4 32 
AE4 H112 2H11 H 0 0 N N N 44.795 6.346  35.143 -0.246 1.155  -2.651 H112 AE4 33 
AE4 H121 1H12 H 0 0 N N N 45.574 8.504  34.198 1.868  2.137  -1.904 H121 AE4 34 
AE4 H122 2H12 H 0 0 N N N 47.185 8.230  34.564 0.685  2.224  -0.577 H122 AE4 35 
AE4 H141 1H14 H 0 0 N N N 46.234 10.807 36.473 3.559  2.335  -0.409 H141 AE4 36 
AE4 H142 2H14 H 0 0 N N N 47.388 10.117 35.477 2.375  2.423  0.917  H142 AE4 37 
AE4 H151 1H15 H 0 0 N N N 48.579 10.339 37.669 4.545  1.740  1.823  H151 AE4 38 
AE4 H152 2H15 H 0 0 N N N 48.326 8.695  37.538 3.417  0.367  1.917  H152 AE4 39 
AE4 H171 1H17 H 0 0 N N N 48.668 9.215  39.859 6.297  0.310  1.943  H171 AE4 40 
AE4 H172 2H17 H 0 0 N N N 47.347 8.407  40.436 5.169  -1.064 2.037  H172 AE4 41 
AE4 H181 1H18 H 0 0 N N N 46.121 10.812 40.759 7.351  -1.871 1.275  H181 AE4 42 
AE4 H182 2H18 H 0 0 N N N 47.622 11.533 40.380 6.188  -1.982 -0.068 H182 AE4 43 
AE4 H19  H19  H 0 1 N N N 47.379 11.249 42.730 8.183  -1.043 -0.694 H19  AE4 44 
# 
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 
AE4 C2  C3   SING N N 1  
AE4 C2  H2C1 SING N N 2  
AE4 C2  H2C2 SING N N 3  
AE4 C2  H2C3 SING N N 4  
AE4 C3  O4   SING N N 5  
AE4 C3  H3C1 SING N N 6  
AE4 C3  H3C2 SING N N 7  
AE4 O4  C5   SING N N 8  
AE4 C5  C6   SING N N 9  
AE4 C5  H5C1 SING N N 10 
AE4 C5  H5C2 SING N N 11 
AE4 C6  O7   SING N N 12 
AE4 C6  H6C1 SING N N 13 
AE4 C6  H6C2 SING N N 14 
AE4 O7  C8   SING N N 15 
AE4 C8  C9   SING N N 16 
AE4 C8  H8C1 SING N N 17 
AE4 C8  H8C2 SING N N 18 
AE4 C9  O10  SING N N 19 
AE4 C9  H9C1 SING N N 20 
AE4 C9  H9C2 SING N N 21 
AE4 C11 O10  SING N N 22 
AE4 C11 C12  SING N N 23 
AE4 C11 H111 SING N N 24 
AE4 C11 H112 SING N N 25 
AE4 C12 O13  SING N N 26 
AE4 C12 H121 SING N N 27 
AE4 C12 H122 SING N N 28 
AE4 O13 C14  SING N N 29 
AE4 C14 C15  SING N N 30 
AE4 C14 H141 SING N N 31 
AE4 C14 H142 SING N N 32 
AE4 C15 O16  SING N N 33 
AE4 C15 H151 SING N N 34 
AE4 C15 H152 SING N N 35 
AE4 O16 C17  SING N N 36 
AE4 C17 C18  SING N N 37 
AE4 C17 H171 SING N N 38 
AE4 C17 H172 SING N N 39 
AE4 C18 O19  SING N N 40 
AE4 C18 H181 SING N N 41 
AE4 C18 H182 SING N N 42 
AE4 O19 H19  SING N N 43 
# 
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 
AE4 SMILES           ACDLabs              10.04 O(CCO)CCOCCOCCOCCOCC                                                           
AE4 InChI            InChI                1.02b InChI=1/C12H26O6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13/h13H,2-12H2,1H3 
AE4 InChIKey         InChI                1.02b NJRFAMBTWHGSDE-UHFFFAOYAT                                                      
AE4 SMILES_CANONICAL CACTVS               3.341 CCOCCOCCOCCOCCOCCO                                                             
AE4 SMILES           CACTVS               3.341 CCOCCOCCOCCOCCOCCO                                                             
AE4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCOCCOCCOCCOCCOCCO                                                             
AE4 SMILES           "OpenEye OEToolkits" 1.5.0 CCOCCOCCOCCOCCOCCO                                                             
# 
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 
AE4 "SYSTEMATIC NAME" ACDLabs              10.04 3,6,9,12,15-pentaoxaheptadecan-1-ol                     
AE4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol 
# 
