data_PE3
# 
_chem_comp.id                                    PE3 
_chem_comp.name                                  3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H58 O15" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "POLYETHYLENE GLYCOL" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-11-04 
_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                        634.751 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PE3 
_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        1XWV 
_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 
PE3 O43  O43  O 0 1 N N N -4.634 -5.591 16.956 18.769  0.605  0.110  O43  PE3 1   
PE3 C42  C42  C 0 1 N N N -3.586 -4.996 17.726 17.914  1.429  -0.684 C42  PE3 2   
PE3 C41  C41  C 0 1 N N N -2.233 -5.529 17.252 16.953  0.546  -1.484 C41  PE3 3   
PE3 O40  O40  O 0 1 N N N -1.163 -4.888 17.965 16.084  -0.147 -0.586 O40  PE3 4   
PE3 C39  C39  C 0 1 N N N -0.376 -4.108 17.052 15.216  -0.950 -1.388 C39  PE3 5   
PE3 C38  C38  C 0 1 N N N -0.773 -2.640 17.086 14.254  -1.722 -0.483 C38  PE3 6   
PE3 O37  O37  O 0 1 N N N -0.132 -1.975 15.987 13.397  -0.802 0.196  O37  PE3 7   
PE3 C36  C36  C 0 1 N N N 0.602  -0.817 16.414 12.527  -1.580 1.021  C36  PE3 8   
PE3 C35  C35  C 0 1 N N N 1.267  -0.223 15.182 11.578  -0.650 1.780  C35  PE3 9   
PE3 O34  O34  O 0 1 N N N 2.099  0.906  15.494 10.722  0.018  0.852  O34  PE3 10  
PE3 C33  C33  C 0 1 N N N 1.479  2.132  15.076 9.864   0.866  1.618  C33  PE3 11  
PE3 C32  C32  C 0 1 N N N 2.495  3.031  14.388 8.916   1.615  0.679  C32  PE3 12  
PE3 O31  O31  O 0 1 N N N 2.526  2.820  12.968 8.047   0.681  0.035  O31  PE3 13  
PE3 C30  C30  C 0 1 N N N 1.625  3.741  12.333 7.191   1.437  -0.824 C30  PE3 14  
PE3 C29  C29  C 0 1 N N N 1.557  3.463  10.840 6.230   0.491  -1.547 C29  PE3 15  
PE3 O28  O28  O 0 1 N N N 0.653  4.373  10.198 5.361   -0.125 -0.595 O28  PE3 16  
PE3 C27  C27  C 0 1 N N N 0.248  3.808  8.943  4.493   -0.991 -1.328 C27  PE3 17  
PE3 C26  C26  C 0 1 N N N -0.667 4.772  8.207  3.531   -1.686 -0.362 C26  PE3 18  
PE3 O25  O25  O 0 1 N N N -1.232 4.117  7.063  2.675   -0.713 0.240  O25  PE3 19  
PE3 C24  C24  C 0 1 N N N -0.362 4.216  5.928  1.805   -1.421 1.127  C24  PE3 20  
PE3 C23  C23  C 0 1 N N N -1.186 4.762  4.774  0.857   -0.432 1.808  C23  PE3 21  
PE3 O22  O22  O 0 1 N N N -0.292 4.714  3.659  0.000   0.158  0.828  O22  PE3 22  
PE3 C21  C21  C 0 1 N N N -0.801 5.272  2.443  -0.857  1.067  1.522  C21  PE3 23  
PE3 C20  C20  C 0 1 N N N 0.528  5.719  1.848  -1.805  1.736  0.525  C20  PE3 24  
PE3 O19  O19  O 0 1 N N N 0.608  5.551  0.436  -2.675  0.752  -0.039 O19  PE3 25  
PE3 C18  C18  C 0 1 N N N 0.955  6.813  -0.161 -3.531  1.435  -0.957 C18  PE3 26  
PE3 C17  C17  C 0 1 N N N 2.347  7.332  0.159  -4.493  0.433  -1.599 C17  PE3 27  
PE3 O16  O16  O 0 1 N N N 2.437  7.916  1.466  -5.361  -0.103 -0.599 O16  PE3 28  
PE3 C15  C15  C 0 1 N N N 3.383  7.179  2.257  -6.230  -1.026 -1.257 C15  PE3 29  
PE3 C14  C14  C 0 1 N N N 4.109  8.042  3.278  -7.191  -1.639 -0.237 C14  PE3 30  
PE3 O13  O13  O 0 1 N N N 3.251  8.484  4.340  -8.047  -0.620 0.283  O13  PE3 31  
PE3 C12  C12  C 0 1 N N N 4.084  8.695  5.489  -8.916  -1.252 1.226  C12  PE3 32  
PE3 C11  C11  C 0 1 N N N 3.323  8.492  6.790  -9.864  -0.210 1.823  C11  PE3 33  
PE3 O10  O10  O 0 1 N N N 4.304  8.432  7.836  -10.722 0.297  0.799  O10  PE3 34  
PE3 C9   C9   C 0 1 N N N 3.712  8.305  9.137  -11.578 1.260  1.416  C9   PE3 35  
PE3 C8   C8   C 0 1 N N N 3.702  9.667  9.815  -12.527 1.845  0.368  C8   PE3 36  
PE3 O7   O7   O 0 1 N N N 3.377  9.524  11.206 -13.397 0.818  -0.112 O7   PE3 37  
PE3 C6   C6   C 0 1 N N N 2.944  10.775 11.766 -14.254 1.424  -1.082 C6   PE3 38  
PE3 C5   C5   C 0 1 N N N 4.052  11.810 11.863 -15.216 0.373  -1.640 C5   PE3 39  
PE3 O4   O4   O 0 1 N N N 5.110  11.345 12.720 -16.084 -0.079 -0.598 O4   PE3 40  
PE3 C3   C3   C 0 1 N N N 6.271  10.978 11.960 -16.953 -1.053 -1.178 C3   PE3 41  
PE3 C2   C2   C 0 1 N N N 7.182  12.186 11.745 -17.914 -1.580 -0.110 C2   PE3 42  
PE3 O1   O1   O 0 1 N N N 6.458  13.260 11.116 -18.769 -0.522 0.325  O1   PE3 43  
PE3 H43  H43  H 0 1 N N N -5.474 -5.260 17.250 19.357  1.199  0.596  H43  PE3 44  
PE3 H421 1H42 H 0 0 N N N -3.735 -5.142 18.821 17.342  2.092  -0.035 H421 PE3 45  
PE3 H422 2H42 H 0 0 N N N -3.630 -3.882 17.705 18.517  2.024  -1.370 H422 PE3 46  
PE3 H411 1H41 H 0 0 N N N -2.112 -5.432 16.148 16.362  1.168  -2.155 H411 PE3 47  
PE3 H412 2H41 H 0 0 N N N -2.175 -6.640 17.328 17.524  -0.177 -2.067 H412 PE3 48  
PE3 H391 1H39 H 0 0 N N N -0.425 -4.520 16.017 14.646  -0.309 -2.061 H391 PE3 49  
PE3 H392 2H39 H 0 0 N N N 0.715  -4.240 17.239 15.809  -1.654 -1.972 H392 PE3 50  
PE3 H381 1H38 H 0 0 N N N -0.553 -2.158 18.067 13.652  -2.401 -1.087 H381 PE3 51  
PE3 H382 2H38 H 0 0 N N N -1.878 -2.494 17.091 14.824  -2.295 0.248  H382 PE3 52  
PE3 H361 1H36 H 0 0 N N N 1.323  -1.036 17.236 11.947  -2.260 0.397  H361 PE3 53  
PE3 H362 2H36 H 0 0 N N N -0.027 -0.081 16.967 13.119  -2.155 1.733  H362 PE3 54  
PE3 H351 1H35 H 0 0 N N N 0.511  0.039  14.406 10.975  -1.235 2.475  H351 PE3 55  
PE3 H352 2H35 H 0 0 N N N 1.839  -0.999 14.622 12.159  0.087  2.335  H352 PE3 56  
PE3 H331 1H33 H 0 0 N N N 0.971  2.651  15.923 9.283   0.262  2.314  H331 PE3 57  
PE3 H332 2H33 H 0 0 N N N 0.585  1.948  14.435 10.466  1.584  2.174  H332 PE3 58  
PE3 H321 1H32 H 0 0 N N N 3.509  2.913  14.837 8.323   2.327  1.253  H321 PE3 59  
PE3 H322 2H32 H 0 0 N N N 2.318  4.104  14.634 9.497   2.149  -0.074 H322 PE3 60  
PE3 H301 1H30 H 0 0 N N N 1.894  4.802  12.548 6.620   2.151  -0.230 H301 PE3 61  
PE3 H302 2H30 H 0 0 N N N 0.615  3.729  12.806 7.794   1.973  -1.557 H302 PE3 62  
PE3 H291 1H29 H 0 0 N N N 1.294  2.400  10.628 5.638   1.056  -2.267 H291 PE3 63  
PE3 H292 2H29 H 0 0 N N N 2.567  3.482  10.369 6.801   -0.277 -2.069 H292 PE3 64  
PE3 H271 1H27 H 0 0 N N N -0.219 2.804  9.069  3.923   -0.408 -2.050 H271 PE3 65  
PE3 H272 2H27 H 0 0 N N N 1.122  3.505  8.321  5.086   -1.741 -1.852 H272 PE3 66  
PE3 H261 1H26 H 0 0 N N N -0.148 5.721  7.936  2.929   -2.412 -0.908 H261 PE3 67  
PE3 H262 2H26 H 0 0 N N N -1.449 5.203  8.875  4.102   -2.197 0.414  H262 PE3 68  
PE3 H241 1H24 H 0 0 N N N 0.147  3.255  5.684  1.225   -2.150 0.561  H241 PE3 69  
PE3 H242 2H24 H 0 0 N N N 0.555  4.817  6.132  2.398   -1.935 1.883  H242 PE3 70  
PE3 H231 1H23 H 0 0 N N N -1.630 5.767  4.963  0.255   -0.957 2.548  H231 PE3 71  
PE3 H232 2H23 H 0 0 N N N -2.153 4.232  4.610  1.438   0.349  2.299  H232 PE3 72  
PE3 H211 1H21 H 0 0 N N N -1.593 6.050  2.542  -1.438  0.522  2.266  H211 PE3 73  
PE3 H212 2H21 H 0 0 N N N -1.434 4.606  1.812  -0.254  1.828  2.017  H212 PE3 74  
PE3 H201 1H20 H 0 0 N N N 1.378  5.205  2.354  -2.398  2.492  1.039  H201 PE3 75  
PE3 H202 2H20 H 0 0 N N N 0.751  6.774  2.132  -1.225  2.206  -0.269 H202 PE3 76  
PE3 H181 1H18 H 0 0 N N N 0.192  7.582  0.104  -4.102  2.196  -0.424 H181 PE3 77  
PE3 H182 2H18 H 0 0 N N N 0.812  6.764  -1.266 -2.929  1.909  -1.732 H182 PE3 78  
PE3 H171 1H17 H 0 0 N N N 2.696  8.047  -0.622 -5.086  0.937  -2.363 H171 PE3 79  
PE3 H172 2H17 H 0 0 N N N 3.112  6.531  0.026  -3.923  -0.376 -2.056 H172 PE3 80  
PE3 H151 1H15 H 0 0 N N N 4.109  6.638  1.606  -6.801  -0.504 -2.025 H151 PE3 81  
PE3 H152 2H15 H 0 0 N N N 2.894  6.307  2.750  -5.638  -1.816 -1.719 H152 PE3 82  
PE3 H141 1H14 H 0 0 N N N 4.613  8.906  2.785  -7.794  -2.407 -0.721 H141 PE3 83  
PE3 H142 2H14 H 0 0 N N N 5.006  7.516  3.681  -6.620  -2.085 0.578  H142 PE3 84  
PE3 H121 1H12 H 0 0 N N N 4.571  9.698  5.457  -9.497  -2.025 0.723  H121 PE3 85  
PE3 H122 2H12 H 0 0 N N N 4.996  8.055  5.450  -8.323  -1.702 2.021  H122 PE3 86  
PE3 H111 1H11 H 0 0 N N N 2.646  7.607  6.770  -10.466 -0.673 2.605  H111 PE3 87  
PE3 H112 2H11 H 0 0 N N N 2.538  9.264  6.966  -9.283  0.608  2.249  H112 PE3 88  
PE3 H91  1H9  H 0 1 N N N 4.215  7.527  9.757  -12.158 0.778  2.203  H91  PE3 89  
PE3 H92  2H9  H 0 1 N N N 2.698  7.844  9.098  -10.975 2.059  1.847  H92  PE3 90  
PE3 H81  1H8  H 0 1 N N N 3.022  10.385 9.299  -13.119 2.642  0.819  H81  PE3 91  
PE3 H82  2H8  H 0 1 N N N 4.662  10.215 9.665  -11.947 2.248  -0.462 H82  PE3 92  
PE3 H61  1H6  H 0 1 N N N 2.463  10.618 12.759 -14.824 2.226  -0.613 H61  PE3 93  
PE3 H62  2H6  H 0 1 N N N 2.073  11.181 11.200 -13.652 1.832  -1.894 H62  PE3 94  
PE3 H51  1H5  H 0 1 N N N 3.663  12.803 12.189 -15.809 0.812  -2.442 H51  PE3 95  
PE3 H52  2H5  H 0 1 N N N 4.434  12.102 10.857 -14.647 -0.471 -2.029 H52  PE3 96  
PE3 H31  1H3  H 0 1 N N N 5.996  10.492 10.995 -17.524 -0.596 -1.986 H31  PE3 97  
PE3 H32  2H3  H 0 1 N N N 6.818  10.126 12.428 -16.362 -1.879 -1.573 H32  PE3 98  
PE3 H21  1H2  H 0 1 N N N 8.101  11.916 11.174 -18.517 -2.386 -0.529 H21  PE3 99  
PE3 H22  2H2  H 0 1 N N N 7.667  12.513 12.694 -17.342 -1.958 0.738  H22  PE3 100 
PE3 HO1  HO1  H 0 1 N N N 7.024  14.011 10.982 -19.357 -0.895 0.996  HO1  PE3 101 
# 
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 
PE3 O43 C42  SING N N 1   
PE3 O43 H43  SING N N 2   
PE3 C42 C41  SING N N 3   
PE3 C42 H421 SING N N 4   
PE3 C42 H422 SING N N 5   
PE3 C41 O40  SING N N 6   
PE3 C41 H411 SING N N 7   
PE3 C41 H412 SING N N 8   
PE3 O40 C39  SING N N 9   
PE3 C39 C38  SING N N 10  
PE3 C39 H391 SING N N 11  
PE3 C39 H392 SING N N 12  
PE3 C38 O37  SING N N 13  
PE3 C38 H381 SING N N 14  
PE3 C38 H382 SING N N 15  
PE3 O37 C36  SING N N 16  
PE3 C36 C35  SING N N 17  
PE3 C36 H361 SING N N 18  
PE3 C36 H362 SING N N 19  
PE3 C35 O34  SING N N 20  
PE3 C35 H351 SING N N 21  
PE3 C35 H352 SING N N 22  
PE3 O34 C33  SING N N 23  
PE3 C33 C32  SING N N 24  
PE3 C33 H331 SING N N 25  
PE3 C33 H332 SING N N 26  
PE3 C32 O31  SING N N 27  
PE3 C32 H321 SING N N 28  
PE3 C32 H322 SING N N 29  
PE3 O31 C30  SING N N 30  
PE3 C30 C29  SING N N 31  
PE3 C30 H301 SING N N 32  
PE3 C30 H302 SING N N 33  
PE3 C29 O28  SING N N 34  
PE3 C29 H291 SING N N 35  
PE3 C29 H292 SING N N 36  
PE3 O28 C27  SING N N 37  
PE3 C27 C26  SING N N 38  
PE3 C27 H271 SING N N 39  
PE3 C27 H272 SING N N 40  
PE3 C26 O25  SING N N 41  
PE3 C26 H261 SING N N 42  
PE3 C26 H262 SING N N 43  
PE3 O25 C24  SING N N 44  
PE3 C24 C23  SING N N 45  
PE3 C24 H241 SING N N 46  
PE3 C24 H242 SING N N 47  
PE3 C23 O22  SING N N 48  
PE3 C23 H231 SING N N 49  
PE3 C23 H232 SING N N 50  
PE3 O22 C21  SING N N 51  
PE3 C21 C20  SING N N 52  
PE3 C21 H211 SING N N 53  
PE3 C21 H212 SING N N 54  
PE3 C20 O19  SING N N 55  
PE3 C20 H201 SING N N 56  
PE3 C20 H202 SING N N 57  
PE3 O19 C18  SING N N 58  
PE3 C18 C17  SING N N 59  
PE3 C18 H181 SING N N 60  
PE3 C18 H182 SING N N 61  
PE3 C17 O16  SING N N 62  
PE3 C17 H171 SING N N 63  
PE3 C17 H172 SING N N 64  
PE3 O16 C15  SING N N 65  
PE3 C15 C14  SING N N 66  
PE3 C15 H151 SING N N 67  
PE3 C15 H152 SING N N 68  
PE3 C14 O13  SING N N 69  
PE3 C14 H141 SING N N 70  
PE3 C14 H142 SING N N 71  
PE3 O13 C12  SING N N 72  
PE3 C12 C11  SING N N 73  
PE3 C12 H121 SING N N 74  
PE3 C12 H122 SING N N 75  
PE3 C11 O10  SING N N 76  
PE3 C11 H111 SING N N 77  
PE3 C11 H112 SING N N 78  
PE3 O10 C9   SING N N 79  
PE3 C9  C8   SING N N 80  
PE3 C9  H91  SING N N 81  
PE3 C9  H92  SING N N 82  
PE3 C8  O7   SING N N 83  
PE3 C8  H81  SING N N 84  
PE3 C8  H82  SING N N 85  
PE3 O7  C6   SING N N 86  
PE3 C6  C5   SING N N 87  
PE3 C6  H61  SING N N 88  
PE3 C6  H62  SING N N 89  
PE3 C5  O4   SING N N 90  
PE3 C5  H51  SING N N 91  
PE3 C5  H52  SING N N 92  
PE3 O4  C3   SING N N 93  
PE3 C3  C2   SING N N 94  
PE3 C3  H31  SING N N 95  
PE3 C3  H32  SING N N 96  
PE3 C2  O1   SING N N 97  
PE3 C2  H21  SING N N 98  
PE3 C2  H22  SING N N 99  
PE3 O1  HO1  SING N N 100 
# 
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 
PE3 SMILES           ACDLabs              10.04 O(CCOCCOCCOCCOCCOCCOCCO)CCOCCOCCOCCOCCOCCOCCO                                                                                                             
PE3 InChI            InChI                1.02b InChI=1/C28H58O15/c29-1-3-31-5-7-33-9-11-35-13-15-37-17-19-39-21-23-41-25-27-43-28-26-42-24-22-40-20-18-38-16-14-36-12-10-34-8-6-32-4-2-30/h29-30H,1-28H2 
PE3 InChIKey         InChI                1.02b ILLKMACMBHTSHP-UHFFFAOYAQ                                                                                                                                 
PE3 SMILES_CANONICAL CACTVS               3.341 OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO                                                                                                               
PE3 SMILES           CACTVS               3.341 OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO                                                                                                               
PE3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O                                                                                                             
PE3 SMILES           "OpenEye OEToolkits" 1.5.0 C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)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 
PE3 "SYSTEMATIC NAME" ACDLabs              10.04 3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxahentetracontane-1,41-diol                                                                            
PE3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol 
# 
