data_1PG
# 
_chem_comp.id                                    1PG 
_chem_comp.name                                  2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H24 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_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                        252.305 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1PG 
_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        1D7D 
_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 
1PG C2   C2   C 0 1 N N N 34.764 54.060 29.517 -1.520 -0.115 -5.182 C2   1PG 1  
1PG C1   C1   C 0 1 N N N 36.823 53.608 30.687 -1.061 1.452  -6.794 C1   1PG 2  
1PG O1   O1   O 0 1 N N N 35.896 53.309 29.490 -0.474 0.425  -5.992 O1   1PG 3  
1PG O2   O2   O 0 1 N N N 33.630 52.666 27.950 0.068  -0.691 -3.455 O2   1PG 4  
1PG C3   C3   C 0 1 N N N 34.033 53.945 28.160 -0.956 -1.226 -4.295 C3   1PG 5  
1PG C4   C4   C 0 1 N N N 32.991 52.497 26.774 0.553  -1.771 -2.655 C4   1PG 6  
1PG C5   C5   C 0 1 N N N 33.039 51.009 26.372 1.658  -1.263 -1.727 C5   1PG 7  
1PG O3   O3   O 0 1 N N N 33.301 50.898 25.047 1.135  -0.239 -0.879 O3   1PG 8  
1PG C6   C6   C 0 1 N N N 34.488 50.310 24.803 2.209  0.191  -0.041 C6   1PG 9  
1PG C7   C7   C 0 1 N N N 34.635 50.002 23.296 1.713  1.293  0.896  C7   1PG 10 
1PG O4   O4   O 0 1 N N N 35.221 48.784 23.136 0.651  0.786  1.707  O4   1PG 11 
1PG C8   C8   C 0 1 N N N 35.063 48.269 21.898 0.233  1.856  2.557  C8   1PG 12 
1PG C9   C9   C 0 1 N N N 35.220 46.735 21.930 -0.907 1.378  3.456  C9   1PG 13 
1PG O5   O5   O 0 1 N N N 36.535 46.421 22.018 -0.457 0.282  4.256  O5   1PG 14 
1PG C10  C10  C 0 1 N N N 36.748 45.396 22.869 -1.562 -0.117 5.069  C10  1PG 15 
1PG C11  C11  C 0 1 N N N 38.022 44.621 22.465 -1.144 -1.292 5.954  C11  1PG 16 
1PG O6   O6   O 0 1 N N N 37.816 43.291 22.597 -0.056 -0.895 6.791  O6   1PG 17 
1PG H21  1H2  H 0 1 N N N 34.103 53.793 30.374 -1.939 0.672  -4.556 H21  1PG 18 
1PG H22  2H2  H 0 1 N N N 34.969 55.119 29.795 -2.302 -0.523 -5.823 H22  1PG 19 
1PG H11  1H1  H 0 1 N N N 37.751 52.991 30.664 -0.297 1.896  -7.432 H11  1PG 20 
1PG H12  2H1  H 0 1 N N N 37.061 54.695 30.750 -1.849 1.023  -7.414 H12  1PG 21 
1PG H13  3H1  H 0 1 N N N 36.282 53.488 31.655 -1.486 2.219  -6.147 H13  1PG 22 
1PG H31  1H3  H 0 1 N N N 33.186 54.666 28.080 -1.754 -1.638 -3.677 H31  1PG 23 
1PG H32  2H3  H 0 1 N N N 34.655 54.328 27.318 -0.537 -2.014 -4.921 H32  1PG 24 
1PG H41  1H4  H 0 1 N N N 31.949 52.893 26.799 -0.264 -2.176 -2.058 H41  1PG 25 
1PG H42  2H4  H 0 1 N N N 33.394 53.162 25.975 0.952  -2.552 -3.302 H42  1PG 26 
1PG H51  1H5  H 0 1 N N N 33.763 50.430 26.992 2.028  -2.087 -1.117 H51  1PG 27 
1PG H52  2H5  H 0 1 N N N 32.108 50.466 26.661 2.475  -0.858 -2.324 H52  1PG 28 
1PG H61  1H6  H 0 1 N N N 35.339 50.917 25.188 2.572  -0.650 0.547  H61  1PG 29 
1PG H62  2H6  H 0 1 N N N 34.637 49.400 25.429 3.019  0.578  -0.659 H62  1PG 30 
1PG H71  1H7  H 0 1 N N N 33.663 50.076 22.754 2.533  1.622  1.535  H71  1PG 31 
1PG H72  2H7  H 0 1 N N N 35.182 50.807 22.753 1.351  2.136  0.308  H72  1PG 32 
1PG H81  1H8  H 0 1 N N N 34.094 48.577 21.440 1.072  2.178  3.175  H81  1PG 33 
1PG H82  2H8  H 0 1 N N N 35.752 48.741 21.160 -0.109 2.692  1.947  H82  1PG 34 
1PG H91  1H9  H 0 1 N N N 34.618 46.265 22.742 -1.226 2.194  4.104  H91  1PG 35 
1PG H92  2H9  H 0 1 N N N 34.724 46.241 21.061 -1.746 1.056  2.838  H92  1PG 36 
1PG H101 1H10 H 0 0 N N N 36.787 45.737 23.929 -1.872 0.718  5.696  H101 1PG 37 
1PG H102 2H10 H 0 0 N N N 35.859 44.726 22.944 -2.392 -0.419 4.430  H102 1PG 38 
1PG H111 1H11 H 0 0 N N N 38.367 44.890 21.439 -1.987 -1.597 6.574  H111 1PG 39 
1PG H112 2H11 H 0 0 N N N 38.917 44.963 23.034 -0.834 -2.128 5.327  H112 1PG 40 
1PG HO6  HO6  H 0 1 N N N 38.599 42.814 22.348 0.175  -1.663 7.331  HO6  1PG 41 
# 
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 
1PG C2  O1   SING N N 1  
1PG C2  C3   SING N N 2  
1PG C2  H21  SING N N 3  
1PG C2  H22  SING N N 4  
1PG C1  O1   SING N N 5  
1PG C1  H11  SING N N 6  
1PG C1  H12  SING N N 7  
1PG C1  H13  SING N N 8  
1PG O2  C3   SING N N 9  
1PG O2  C4   SING N N 10 
1PG C3  H31  SING N N 11 
1PG C3  H32  SING N N 12 
1PG C4  C5   SING N N 13 
1PG C4  H41  SING N N 14 
1PG C4  H42  SING N N 15 
1PG C5  O3   SING N N 16 
1PG C5  H51  SING N N 17 
1PG C5  H52  SING N N 18 
1PG O3  C6   SING N N 19 
1PG C6  C7   SING N N 20 
1PG C6  H61  SING N N 21 
1PG C6  H62  SING N N 22 
1PG C7  O4   SING N N 23 
1PG C7  H71  SING N N 24 
1PG C7  H72  SING N N 25 
1PG O4  C8   SING N N 26 
1PG C8  C9   SING N N 27 
1PG C8  H81  SING N N 28 
1PG C8  H82  SING N N 29 
1PG C9  O5   SING N N 30 
1PG C9  H91  SING N N 31 
1PG C9  H92  SING N N 32 
1PG O5  C10  SING N N 33 
1PG C10 C11  SING N N 34 
1PG C10 H101 SING N N 35 
1PG C10 H102 SING N N 36 
1PG C11 O6   SING N N 37 
1PG C11 H111 SING N N 38 
1PG C11 H112 SING N N 39 
1PG O6  HO6  SING N N 40 
# 
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 
1PG SMILES           ACDLabs              10.04 O(CCO)CCOCCOCCOCCOC                                                         
1PG InChI            InChI                1.02b InChI=1/C11H24O6/c1-13-4-5-15-8-9-17-11-10-16-7-6-14-3-2-12/h12H,2-11H2,1H3 
1PG InChIKey         InChI                1.02b SLNYBUIEAMRFSZ-UHFFFAOYAR                                                   
1PG SMILES_CANONICAL CACTVS               3.341 COCCOCCOCCOCCOCCO                                                           
1PG SMILES           CACTVS               3.341 COCCOCCOCCOCCOCCO                                                           
1PG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COCCOCCOCCOCCOCCO                                                           
1PG SMILES           "OpenEye OEToolkits" 1.5.0 COCCOCCOCCOCCOCCO                                                           
# 
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 
1PG "SYSTEMATIC NAME" ACDLabs              10.04 2,5,8,11,14-pentaoxahexadecan-16-ol                      
1PG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol 
# 
