data_2PE
# 
_chem_comp.id                                    2PE 
_chem_comp.name                                  "NONAETHYLENE GLYCOL" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H38 O10" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-09 
_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                        414.488 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2PE 
_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        1BS4 
_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 
2PE O1   O1   O 0 1 N N N 62.430 42.935 46.623 -0.523 -0.870 11.509  O1   2PE 1  
2PE C2   C2   C 0 1 N N N 61.240 42.485 47.285 -1.683 -0.718 10.688  C2   2PE 2  
2PE C3   C3   C 0 1 N N N 61.433 41.023 47.742 -1.531 0.527  9.814   C3   2PE 3  
2PE O4   O4   O 0 1 N N N 60.161 40.428 48.032 -0.376 0.388  8.984   O4   2PE 4  
2PE C5   C5   C 0 1 N N N 60.182 39.899 49.365 -0.288 1.577  8.196   C5   2PE 5  
2PE C6   C6   C 0 1 N N N 59.263 38.678 49.437 0.934  1.492  7.280   C6   2PE 6  
2PE O7   O7   O 0 1 N N N 59.767 37.789 50.437 0.807  0.358  6.419   O7   2PE 7  
2PE C8   C8   C 0 1 N N N 60.073 36.526 49.833 1.973  0.334  5.593   C8   2PE 8  
2PE C9   C9   C 0 1 N N N 61.232 36.654 48.816 1.900  -0.862 4.643   C9   2PE 9  
2PE O10  O10  O 0 1 N N N 61.440 35.387 48.172 0.736  -0.747 3.822   O10  2PE 10 
2PE C11  C11  C 0 1 N N N 60.398 35.135 47.209 0.724  -1.888 2.961   C11  2PE 11 
2PE C12  C12  C 0 1 N N N 60.255 33.618 46.957 -0.503 -1.827 2.050   C12  2PE 12 
2PE O13  O13  O 0 1 N N N 58.945 33.178 47.332 -0.452 -0.636 1.262   O13  2PE 13 
2PE C14  C14  C 0 1 N N N 58.058 33.348 46.230 -1.619 -0.637 0.437   C14  2PE 14 
2PE C15  C15  C 0 1 N N N 56.656 33.650 46.745 -1.626 0.618  -0.437  C15  2PE 15 
2PE O16  O16  O 0 1 N N N 56.512 35.055 46.954 -0.460 0.631  -1.262  O16  2PE 16 
2PE C17  C17  C 0 1 N N N 55.622 35.266 48.048 -0.525 1.821  -2.050  C17  2PE 17 
2PE C18  C18  C 0 1 N N N 55.207 36.740 48.089 0.701  1.897  -2.961  C18  2PE 18 
2PE O19  O19  O 0 1 N N N 56.035 37.454 49.021 0.727  0.756  -3.822  O19  2PE 19 
2PE C20  C20  C 0 1 N N N 55.566 37.209 50.356 1.889  0.885  -4.643  C20  2PE 20 
2PE C21  C21  C 0 1 N N N 56.010 38.351 51.277 1.977  -0.310 -5.593  C21  2PE 21 
2PE O22  O22  O 0 1 N N N 57.391 38.170 51.604 0.811  -0.349 -6.419  O22  2PE 22 
2PE C23  C23  C 0 1 N N N 57.530 37.970 53.017 0.952  -1.481 -7.280  C23  2PE 23 
2PE C24  C24  C 0 1 N N N 58.940 38.374 53.441 -0.269 -1.580 -8.196  C24  2PE 24 
2PE O25  O25  O 0 1 N N N 59.344 39.511 52.671 -0.371 -0.393 -8.984  O25  2PE 25 
2PE C26  C26  C 0 1 N N N 58.766 40.701 53.240 -1.524 -0.545 -9.814  C26  2PE 26 
2PE C27  C27  C 0 1 N N N 58.657 41.794 52.160 -1.692 0.698  -10.688 C27  2PE 27 
2PE O28  O28  O 0 1 N N N 57.636 41.440 51.217 -0.533 0.863  -11.509 O28  2PE 28 
2PE HO1  1HO  H 0 1 N N N 62.311 43.834 46.341 -0.660 -1.664 12.042  HO1  2PE 29 
2PE H21  1H2  H 0 1 N N N 60.944 43.155 48.125 -1.796 -1.597 10.053  H21  2PE 30 
2PE H22  2H2  H 0 1 N N N 60.330 42.613 46.653 -2.564 -0.613 11.321  H22  2PE 31 
2PE H31  1H3  H 0 1 N N N 62.014 40.426 47.000 -2.416 0.642  9.188   H31  2PE 32 
2PE H32  2H3  H 0 1 N N N 62.137 40.943 48.602 -1.418 1.405  10.449  H32  2PE 33 
2PE H51  1H5  H 0 1 N N N 61.216 39.671 49.713 -1.189 1.679  7.591   H51  2PE 34 
2PE H52  2H5  H 0 1 N N N 59.924 40.668 50.129 -0.191 2.442  8.852   H52  2PE 35 
2PE H61  1H6  H 0 1 N N N 58.196 38.954 49.608 1.001  2.399  6.678   H61  2PE 36 
2PE H62  2H6  H 0 1 N N N 59.134 38.180 48.447 1.835  1.390  7.885   H62  2PE 37 
2PE H81  1H8  H 0 1 N N N 60.287 35.746 50.601 2.026  1.256  5.014   H81  2PE 38 
2PE H82  2H8  H 0 1 N N N 59.170 36.065 49.368 2.860  0.247  6.220   H82  2PE 39 
2PE H91  1H9  H 0 1 N N N 61.062 37.477 48.083 2.789  -0.880 4.013   H91  2PE 40 
2PE H92  2H9  H 0 1 N N N 62.163 37.048 49.284 1.846  -1.783 5.223   H92  2PE 41 
2PE H111 1H11 H 0 0 N N N 59.430 35.598 47.512 1.628  -1.893 2.352   H111 2PE 42 
2PE H112 2H11 H 0 0 N N N 60.562 35.700 46.261 0.686  -2.796 3.562   H112 2PE 43 
2PE H121 1H12 H 0 0 N N N 60.501 33.344 45.904 -0.511 -2.697 1.393   H121 2PE 44 
2PE H122 2H12 H 0 0 N N N 61.054 33.032 47.469 -1.407 -1.822 2.659   H122 2PE 45 
2PE H141 1H14 H 0 0 N N N 58.419 34.123 45.514 -1.613 -1.523 -0.198  H141 2PE 46 
2PE H142 2H14 H 0 0 N N N 58.073 32.473 45.539 -2.509 -0.647 1.066   H142 2PE 47 
2PE H151 1H15 H 0 0 N N N 55.865 33.242 46.073 -2.516 0.617  -1.066  H151 2PE 48 
2PE H152 2H15 H 0 0 N N N 56.409 33.062 47.659 -1.632 1.503  0.198   H152 2PE 49 
2PE H171 1H17 H 0 0 N N N 54.742 34.580 48.015 -1.429 1.805  -2.659  H171 2PE 50 
2PE H172 2H17 H 0 0 N N N 56.054 34.922 49.016 -0.544 2.691  -1.393  H172 2PE 51 
2PE H181 1H18 H 0 0 N N N 55.217 37.206 47.076 0.652  2.805  -3.562  H181 2PE 52 
2PE H182 2H18 H 0 0 N N N 54.121 36.863 48.312 1.605  1.913  -2.352  H182 2PE 53 
2PE H201 1H20 H 0 0 N N N 54.463 37.046 50.390 1.824  1.805  -5.223  H201 2PE 54 
2PE H202 2H20 H 0 0 N N N 55.887 36.212 50.737 2.778  0.914  -4.013  H202 2PE 55 
2PE H211 1H21 H 0 0 N N N 55.804 39.355 50.839 2.863  -0.213 -6.220  H211 2PE 56 
2PE H212 2H21 H 0 0 N N N 55.366 38.442 52.182 2.041  -1.231 -5.014  H212 2PE 57 
2PE H231 1H23 H 0 0 N N N 56.742 38.502 53.600 1.851  -1.368 -7.885  H231 2PE 58 
2PE H232 2H23 H 0 0 N N N 57.276 36.928 53.325 1.030  -2.387 -6.678  H232 2PE 59 
2PE H241 1H24 H 0 0 N N N 59.020 38.552 54.538 -0.162 -2.444 -8.852  H241 2PE 60 
2PE H242 2H24 H 0 0 N N N 59.665 37.530 53.368 -1.168 -1.693 -7.591  H242 2PE 61 
2PE H261 1H26 H 0 0 N N N 57.786 40.497 53.731 -1.401 -1.422 -10.449 H261 2PE 62 
2PE H262 2H26 H 0 0 N N N 59.326 41.052 54.137 -2.408 -0.671 -9.188  H262 2PE 63 
2PE H271 1H27 H 0 0 N N N 58.490 42.804 52.600 -2.572 0.581  -11.321 H271 2PE 64 
2PE H272 2H27 H 0 0 N N N 59.635 41.994 51.664 -1.815 1.575  -10.053 H272 2PE 65 
2PE HO2  2HO  H 0 1 N N N 57.568 42.114 50.550 -0.680 1.656  -12.042 HO2  2PE 66 
# 
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 
2PE O1  C2   SING N N 1  
2PE O1  HO1  SING N N 2  
2PE C2  C3   SING N N 3  
2PE C2  H21  SING N N 4  
2PE C2  H22  SING N N 5  
2PE C3  O4   SING N N 6  
2PE C3  H31  SING N N 7  
2PE C3  H32  SING N N 8  
2PE O4  C5   SING N N 9  
2PE C5  C6   SING N N 10 
2PE C5  H51  SING N N 11 
2PE C5  H52  SING N N 12 
2PE C6  O7   SING N N 13 
2PE C6  H61  SING N N 14 
2PE C6  H62  SING N N 15 
2PE O7  C8   SING N N 16 
2PE C8  C9   SING N N 17 
2PE C8  H81  SING N N 18 
2PE C8  H82  SING N N 19 
2PE C9  O10  SING N N 20 
2PE C9  H91  SING N N 21 
2PE C9  H92  SING N N 22 
2PE O10 C11  SING N N 23 
2PE C11 C12  SING N N 24 
2PE C11 H111 SING N N 25 
2PE C11 H112 SING N N 26 
2PE C12 O13  SING N N 27 
2PE C12 H121 SING N N 28 
2PE C12 H122 SING N N 29 
2PE O13 C14  SING N N 30 
2PE C14 C15  SING N N 31 
2PE C14 H141 SING N N 32 
2PE C14 H142 SING N N 33 
2PE C15 O16  SING N N 34 
2PE C15 H151 SING N N 35 
2PE C15 H152 SING N N 36 
2PE O16 C17  SING N N 37 
2PE C17 C18  SING N N 38 
2PE C17 H171 SING N N 39 
2PE C17 H172 SING N N 40 
2PE C18 O19  SING N N 41 
2PE C18 H181 SING N N 42 
2PE C18 H182 SING N N 43 
2PE O19 C20  SING N N 44 
2PE C20 C21  SING N N 45 
2PE C20 H201 SING N N 46 
2PE C20 H202 SING N N 47 
2PE C21 O22  SING N N 48 
2PE C21 H211 SING N N 49 
2PE C21 H212 SING N N 50 
2PE O22 C23  SING N N 51 
2PE C23 C24  SING N N 52 
2PE C23 H231 SING N N 53 
2PE C23 H232 SING N N 54 
2PE C24 O25  SING N N 55 
2PE C24 H241 SING N N 56 
2PE C24 H242 SING N N 57 
2PE O25 C26  SING N N 58 
2PE C26 C27  SING N N 59 
2PE C26 H261 SING N N 60 
2PE C26 H262 SING N N 61 
2PE C27 O28  SING N N 62 
2PE C27 H271 SING N N 63 
2PE C27 H272 SING N N 64 
2PE O28 HO2  SING N N 65 
# 
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 
2PE SMILES           ACDLabs              10.04 O(CCOCCOCCO)CCOCCOCCOCCOCCOCCO                                                                               
2PE InChI            InChI                1.02b InChI=1/C18H38O10/c19-1-3-21-5-7-23-9-11-25-13-15-27-17-18-28-16-14-26-12-10-24-8-6-22-4-2-20/h19-20H,1-18H2 
2PE InChIKey         InChI                1.02b YZUUTMGDONTGTN-UHFFFAOYAG                                                                                    
2PE SMILES_CANONICAL CACTVS               3.341 OCCOCCOCCOCCOCCOCCOCCOCCOCCO                                                                                 
2PE SMILES           CACTVS               3.341 OCCOCCOCCOCCOCCOCCOCCOCCOCCO                                                                                 
2PE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(COCCOCCOCCOCCOCCOCCOCCOCCO)O                                                                               
2PE SMILES           "OpenEye OEToolkits" 1.5.0 C(COCCOCCOCCOCCOCCOCCOCCOCCO)O                                                                               
# 
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 
2PE "SYSTEMATIC NAME" ACDLabs              10.04 3,6,9,12,15,18,21,24-octaoxahexacosane-1,26-diol                                                 
2PE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol 
# 
