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                   2020-06-17
_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  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  
CE1  InChI             InChI                 1.03   "InChI=1S/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                 1.03   YYELLDKEOUKVIQ-UHFFFAOYSA-N  
#   #
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"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
CE1  "Create component"   1999-07-08  RCSB  
CE1  "Modify descriptor"  2011-06-04  RCSB  
CE1  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     CE1
_pdbx_chem_comp_synonyms.name        THESIT
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
