data_CE1
# 
_chem_comp.id                                    CE1 
_chem_comp.name                                  "O-DODECANYL OCTAETHYLENE GLYCOL" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H58 O9" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         THESIT 
_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                        538.755 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CE1 
_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        1KF6 
_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 
CE1 C1   C1   C 0 1 N N N 42.061 0.078  -61.344 -4.275 -0.774 17.595  C1   CE1 1  
CE1 C2   C2   C 0 1 N N N 41.818 -0.227 -59.914 -3.737 0.198  16.544  C2   CE1 2  
CE1 C3   C3   C 0 1 N N N 40.487 -0.762 -59.632 -3.056 -0.587 15.422  C3   CE1 3  
CE1 C4   C4   C 0 1 N N N 40.563 -1.639 -58.460 -2.519 0.385  14.371  C4   CE1 4  
CE1 C5   C5   C 0 1 N N N 39.448 -2.601 -58.469 -1.837 -0.400 13.249  C5   CE1 5  
CE1 C6   C6   C 0 1 N N N 39.466 -3.376 -57.221 -1.300 0.572  12.198  C6   CE1 6  
CE1 C7   C7   C 0 1 N N N 38.112 -3.741 -56.822 -0.619 -0.213 11.076  C7   CE1 7  
CE1 C8   C8   C 0 1 N N N 38.166 -4.392 -55.512 -0.081 0.760  10.025  C8   CE1 8  
CE1 C9   C9   C 0 1 N N N 36.883 -4.242 -54.845 0.599  -0.026 8.903   C9   CE1 9  
CE1 C10  C10  C 0 1 N N N 36.988 -4.528 -53.409 1.137  0.947  7.852   C10  CE1 10 
CE1 C11  C11  C 0 1 N N N 36.410 -3.420 -52.667 1.818  0.161  6.730   C11  CE1 11 
CE1 C12  C12  C 0 1 N N N 36.544 -3.767 -51.271 2.355  1.134  5.679   C12  CE1 12 
CE1 O13  O13  O 0 1 N N N 36.137 -2.806 -50.261 2.992  0.400  4.631   O13  CE1 13 
CE1 C14  C14  C 0 1 N N N 37.095 -2.789 -49.154 3.470  1.359  3.686   C14  CE1 14 
CE1 C15  C15  C 0 1 N N N 36.937 -1.897 -47.869 4.166  0.635  2.532   C15  CE1 15 
CE1 O16  O16  O 0 1 N N N 36.837 -2.459 -46.518 3.237  -0.242 1.891   O16  CE1 16 
CE1 C17  C17  C 0 1 N N N 35.521 -2.985 -46.269 3.943  -0.886 0.828   C17  CE1 17 
CE1 C18  C18  C 0 1 N N N 35.203 -4.486 -46.539 3.001  -1.845 0.098   C18  CE1 18 
CE1 O19  O19  O 0 1 N N N 33.848 -5.016 -46.392 1.898  -1.112 -0.437  O19  CE1 19 
CE1 C20  C20  C 0 1 N N N 33.067 -4.816 -47.625 1.059  -2.058 -1.104  C20  CE1 20 
CE1 C21  C21  C 0 1 N N N 32.576 -3.387 -48.105 -0.148 -1.335 -1.704  C21  CE1 21 
CE1 O22  O22  O 0 1 N N N 31.992 -3.179 -49.438 0.301  -0.353 -2.640  O22  CE1 22 
CE1 C23  C23  C 0 1 N N N 33.075 -3.014 -50.421 -0.866 0.283  -3.163  C23  CE1 23 
CE1 C24  C24  C 0 1 N N N 33.540 -1.633 -50.978 -0.453 1.351  -4.178  C24  CE1 24 
CE1 O25  O25  O 0 1 N N N 33.962 -1.401 -52.346 0.273  0.738  -5.245  O25  CE1 25 
CE1 C26  C26  C 0 1 N N N 32.831 -1.267 -53.259 0.628  1.781  -6.155  C26  CE1 26 
CE1 C27  C27  C 0 1 N N N 33.046 -1.115 -54.796 1.413  1.190  -7.327  C27  CE1 27 
CE1 O28  O28  O 0 1 N N N 34.214 -0.687 -55.387 0.604  0.224  -8.003  O28  CE1 28 
CE1 C29  C29  C 0 1 N N N 34.237 -0.570 -56.816 1.388  -0.289 -9.081  C29  CE1 29 
CE1 C30  C30  C 0 1 N N N 35.384 0.169  -57.553 0.576  -1.334 -9.850  C30  CE1 30 
CE1 O31  O31  O 0 1 N N N 35.130 1.292  -58.421 -0.609 -0.728 -10.368 O31  CE1 31 
CE1 C32  C32  C 0 1 N N N 36.356 1.990  -58.783 -1.320 -1.749 -11.071 C32  CE1 32 
CE1 C33  C33  C 0 1 N N N 36.733 2.259  -60.275 -2.608 -1.164 -11.655 C33  CE1 33 
CE1 O34  O34  O 0 1 N N N 38.000 2.833  -60.693 -2.283 -0.103 -12.556 O34  CE1 34 
CE1 C35  C35  C 0 1 N N N 37.825 3.807  -61.747 -3.520 0.398  -13.065 C35  CE1 35 
CE1 C36  C36  C 0 1 N N N 38.093 5.351  -61.517 -3.243 1.543  -14.041 C36  CE1 36 
CE1 O37  O37  O 0 1 N N N 38.765 6.105  -62.579 -2.442 1.063  -15.123 O37  CE1 37 
CE1 H11  1H1  H 0 1 N N N 41.235 -0.323 -61.950 -3.450 -1.355 18.008  H11  CE1 38 
CE1 H12  2H1  H 0 1 N N N 43.007 -0.384 -61.662 -4.760 -0.214 18.394  H12  CE1 39 
CE1 H13  3H1  H 0 1 N N N 42.121 1.168  -61.482 -4.997 -1.446 17.132  H13  CE1 40 
CE1 H21  1H2  H 0 1 N N N 41.901 0.724  -59.367 -4.562 0.779  16.132  H21  CE1 41 
CE1 H22  2H2  H 0 1 N N N 42.558 -0.977 -59.598 -3.015 0.871  17.007  H22  CE1 42 
CE1 H31  1H3  H 0 1 N N N 40.125 -1.333 -60.500 -2.231 -1.168 15.835  H31  CE1 43 
CE1 H32  2H3  H 0 1 N N N 39.791 0.066  -59.429 -3.778 -1.259 14.959  H32  CE1 44 
CE1 H41  1H4  H 0 1 N N N 40.500 -1.026 -57.549 -3.343 0.966  13.959  H41  CE1 45 
CE1 H42  2H4  H 0 1 N N N 41.515 -2.189 -58.481 -1.796 1.058  14.834  H42  CE1 46 
CE1 H51  1H5  H 0 1 N N N 39.555 -3.281 -59.327 -1.013 -0.981 13.662  H51  CE1 47 
CE1 H52  2H5  H 0 1 N N N 38.495 -2.058 -58.551 -2.560 -1.072 12.786  H52  CE1 48 
CE1 H61  1H6  H 0 1 N N N 39.915 -2.760 -56.428 -2.125 1.154  11.785  H61  CE1 49 
CE1 H62  2H6  H 0 1 N N N 40.055 -4.292 -57.375 -0.578 1.245  12.661  H62  CE1 50 
CE1 H71  1H7  H 0 1 N N N 37.677 -4.428 -57.563 0.205  -0.794 11.489  H71  CE1 51 
CE1 H72  2H7  H 0 1 N N N 37.487 -2.838 -56.762 -1.341 -0.885 10.613  H72  CE1 52 
CE1 H81  1H8  H 0 1 N N N 38.954 -3.926 -54.902 -0.906 1.341  9.612   H81  CE1 53 
CE1 H82  2H8  H 0 1 N N N 38.389 -5.461 -55.642 0.640  1.432  10.488  H82  CE1 54 
CE1 H91  1H9  H 0 1 N N N 36.175 -4.957 -55.290 1.424  -0.607 9.315   H91  CE1 55 
CE1 H92  2H9  H 0 1 N N N 36.534 -3.207 -54.976 -0.122 -0.698 8.440   H92  CE1 56 
CE1 H101 1H10 H 0 0 N N N 38.044 -4.654 -53.130 0.312  1.528  7.439   H101 CE1 57 
CE1 H102 2H10 H 0 0 N N N 36.444 -5.455 -53.175 1.859  1.619  8.315   H102 CE1 58 
CE1 H111 1H11 H 0 0 N N N 35.358 -3.257 -52.942 2.643  -0.420 7.142   H111 CE1 59 
CE1 H112 2H11 H 0 0 N N N 36.944 -2.484 -52.888 1.096  -0.511 6.267   H112 CE1 60 
CE1 H121 1H12 H 0 0 N N N 37.629 -3.868 -51.123 1.531  1.715  5.266   H121 CE1 61 
CE1 H122 2H12 H 0 0 N N N 35.925 -4.663 -51.114 3.078  1.806  6.142   H122 CE1 62 
CE1 H141 1H14 H 0 0 N N N 37.974 -2.331 -49.632 2.631  1.937  3.299   H141 CE1 63 
CE1 H142 2H14 H 0 0 N N N 37.113 -3.823 -48.780 4.178  2.028  4.174   H142 CE1 64 
CE1 H151 1H15 H 0 0 N N N 35.937 -1.461 -48.012 4.530  1.366  1.811   H151 CE1 65 
CE1 H152 2H15 H 0 0 N N N 37.831 -1.256 -47.850 5.005  0.056  2.919   H152 CE1 66 
CE1 H171 1H17 H 0 0 N N N 34.894 -2.457 -47.003 4.311  -0.134 0.129   H171 CE1 67 
CE1 H172 2H17 H 0 0 N N N 35.329 -2.824 -45.198 4.785  -1.444 1.237   H172 CE1 68 
CE1 H181 1H18 H 0 0 N N N 35.756 -5.002 -45.740 3.540  -2.335 -0.712  H181 CE1 69 
CE1 H182 2H18 H 0 0 N N N 35.480 -4.664 -47.589 2.634  -2.596 0.797   H182 CE1 70 
CE1 H201 1H20 H 0 0 N N N 32.119 -5.318 -47.383 1.622  -2.546 -1.899  H201 CE1 71 
CE1 H202 2H20 H 0 0 N N N 33.707 -5.191 -48.438 0.716  -2.806 -0.389  H202 CE1 72 
CE1 H211 1H21 H 0 0 N N N 33.513 -2.814 -48.159 -0.788 -2.056 -2.212  H211 CE1 73 
CE1 H212 2H21 H 0 0 N N N 31.796 -3.087 -47.390 -0.711 -0.846 -0.908  H212 CE1 74 
CE1 H231 1H23 H 0 0 N N N 32.632 -3.475 -51.316 -1.497 -0.458 -3.653  H231 CE1 75 
CE1 H232 2H23 H 0 0 N N N 33.966 -3.438 -49.935 -1.420 0.750  -2.349  H232 CE1 76 
CE1 H241 1H24 H 0 0 N N N 34.485 -1.490 -50.434 -1.343 1.837  -4.576  H241 CE1 77 
CE1 H242 2H24 H 0 0 N N N 32.676 -0.968 -50.834 0.177  2.093  -3.688  H242 CE1 78 
CE1 H261 1H26 H 0 0 N N N 32.397 -0.298 -52.973 -0.275 2.262  -6.528  H261 CE1 79 
CE1 H262 2H26 H 0 0 N N N 32.234 -2.182 -53.131 1.245  2.518  -5.640  H262 CE1 80 
CE1 H271 1H27 H 0 0 N N N 32.375 -0.273 -55.021 1.684  1.985  -8.021  H271 CE1 81 
CE1 H272 2H27 H 0 0 N N N 32.883 -2.125 -55.201 2.317  0.709  -6.954  H272 CE1 82 
CE1 H291 1H29 H 0 0 N N N 33.365 0.068  -57.022 1.660  0.525  -9.753  H291 CE1 83 
CE1 H292 2H29 H 0 0 N N N 34.257 -1.602 -57.197 2.293  -0.750 -8.686  H292 CE1 84 
CE1 H301 1H30 H 0 0 N N N 35.755 -0.596 -58.251 1.174  -1.725 -10.672 H301 CE1 85 
CE1 H302 2H30 H 0 0 N N N 36.045 0.552  -56.761 0.305  -2.148 -9.178  H302 CE1 86 
CE1 H321 1H32 H 0 0 N N N 37.140 1.292  -58.455 -0.698 -2.136 -11.878 H321 CE1 87 
CE1 H322 2H32 H 0 0 N N N 36.283 2.982  -58.312 -1.567 -2.558 -10.384 H322 CE1 88 
CE1 H331 1H33 H 0 0 N N N 36.027 3.059  -60.543 -3.150 -1.943 -12.191 H331 CE1 89 
CE1 H332 2H33 H 0 0 N N N 36.693 1.273  -60.761 -3.230 -0.778 -10.848 H332 CE1 90 
CE1 H351 1H35 H 0 0 N N N 36.740 3.777  -61.922 -4.051 -0.400 -13.583 H351 CE1 91 
CE1 H352 2H35 H 0 0 N N N 38.519 3.504  -62.545 -4.131 0.765  -12.239 H352 CE1 92 
CE1 H361 1H36 H 0 0 N N N 38.791 5.388  -60.667 -4.186 1.926  -14.429 H361 CE1 93 
CE1 H362 2H36 H 0 0 N N N 37.110 5.823  -61.370 -2.712 2.342  -13.523 H362 CE1 94 
CE1 H37  H37  H 0 1 N N N 38.910 6.998  -62.290 -2.291 1.813  -15.714 H37  CE1 95 
# 
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 
CE1 C1  C2   SING N N 1  
CE1 C1  H11  SING N N 2  
CE1 C1  H12  SING N N 3  
CE1 C1  H13  SING N N 4  
CE1 C2  C3   SING N N 5  
CE1 C2  H21  SING N N 6  
CE1 C2  H22  SING N N 7  
CE1 C3  C4   SING N N 8  
CE1 C3  H31  SING N N 9  
CE1 C3  H32  SING N N 10 
CE1 C4  C5   SING N N 11 
CE1 C4  H41  SING N N 12 
CE1 C4  H42  SING N N 13 
CE1 C5  C6   SING N N 14 
CE1 C5  H51  SING N N 15 
CE1 C5  H52  SING N N 16 
CE1 C6  C7   SING N N 17 
CE1 C6  H61  SING N N 18 
CE1 C6  H62  SING N N 19 
CE1 C7  C8   SING N N 20 
CE1 C7  H71  SING N N 21 
CE1 C7  H72  SING N N 22 
CE1 C8  C9   SING N N 23 
CE1 C8  H81  SING N N 24 
CE1 C8  H82  SING N N 25 
CE1 C9  C10  SING N N 26 
CE1 C9  H91  SING N N 27 
CE1 C9  H92  SING N N 28 
CE1 C10 C11  SING N N 29 
CE1 C10 H101 SING N N 30 
CE1 C10 H102 SING N N 31 
CE1 C11 C12  SING N N 32 
CE1 C11 H111 SING N N 33 
CE1 C11 H112 SING N N 34 
CE1 C12 O13  SING N N 35 
CE1 C12 H121 SING N N 36 
CE1 C12 H122 SING N N 37 
CE1 O13 C14  SING N N 38 
CE1 C14 C15  SING N N 39 
CE1 C14 H141 SING N N 40 
CE1 C14 H142 SING N N 41 
CE1 C15 O16  SING N N 42 
CE1 C15 H151 SING N N 43 
CE1 C15 H152 SING N N 44 
CE1 O16 C17  SING N N 45 
CE1 C17 C18  SING N N 46 
CE1 C17 H171 SING N N 47 
CE1 C17 H172 SING N N 48 
CE1 C18 O19  SING N N 49 
CE1 C18 H181 SING N N 50 
CE1 C18 H182 SING N N 51 
CE1 O19 C20  SING N N 52 
CE1 C20 C21  SING N N 53 
CE1 C20 H201 SING N N 54 
CE1 C20 H202 SING N N 55 
CE1 C21 O22  SING N N 56 
CE1 C21 H211 SING N N 57 
CE1 C21 H212 SING N N 58 
CE1 O22 C23  SING N N 59 
CE1 C23 C24  SING N N 60 
CE1 C23 H231 SING N N 61 
CE1 C23 H232 SING N N 62 
CE1 C24 O25  SING N N 63 
CE1 C24 H241 SING N N 64 
CE1 C24 H242 SING N N 65 
CE1 O25 C26  SING N N 66 
CE1 C26 C27  SING N N 67 
CE1 C26 H261 SING N N 68 
CE1 C26 H262 SING N N 69 
CE1 C27 O28  SING N N 70 
CE1 C27 H271 SING N N 71 
CE1 C27 H272 SING N N 72 
CE1 O28 C29  SING N N 73 
CE1 C29 C30  SING N N 74 
CE1 C29 H291 SING N N 75 
CE1 C29 H292 SING N N 76 
CE1 C30 O31  SING N N 77 
CE1 C30 H301 SING N N 78 
CE1 C30 H302 SING N N 79 
CE1 O31 C32  SING N N 80 
CE1 C32 C33  SING N N 81 
CE1 C32 H321 SING N N 82 
CE1 C32 H322 SING N N 83 
CE1 C33 O34  SING N N 84 
CE1 C33 H331 SING N N 85 
CE1 C33 H332 SING N N 86 
CE1 O34 C35  SING N N 87 
CE1 C35 C36  SING N N 88 
CE1 C35 H351 SING N N 89 
CE1 C35 H352 SING N N 90 
CE1 C36 O37  SING N N 91 
CE1 C36 H361 SING N N 92 
CE1 C36 H362 SING N N 93 
CE1 O37 H37  SING N N 94 
# 
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 
CE1 SMILES           ACDLabs              10.04 O(CCOCCOCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCO                                                                                                 
CE1 InChI            InChI                1.02b InChI=1/C28H58O9/c1-2-3-4-5-6-7-8-9-10-11-13-30-15-17-32-19-21-34-23-25-36-27-28-37-26-24-35-22-20-33-18-16-31-14-12-29/h29H,2-28H2,1H3 
CE1 InChIKey         InChI                1.02b YYELLDKEOUKVIQ-UHFFFAOYAB                                                                                                               
CE1 SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO                                                                                                   
CE1 SMILES           CACTVS               3.341 CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO                                                                                                   
CE1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO                                                                                                   
CE1 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO                                                                                                   
# 
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 
CE1 "SYSTEMATIC NAME" ACDLabs              10.04 3,6,9,12,15,18,21,24-octaoxahexatriacontan-1-ol                                         
CE1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[2-[2-[2-[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol 
# 
