data_12P
#

_chem_comp.id                                   12P
_chem_comp.name                                 "DODECAETHYLENE GLYCOL"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C24 H50 O13"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "POLYETHYLENE GLYCOL PEG400"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2004-06-15
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       546.646
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    12P
_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       ?
_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
12P  O37   O37   O  0  1  N  N  N  -0.275   -0.326    0.525   0.857   0.253   15.371  O37   12P   1  
12P  C36   C36   C  0  1  N  N  N  -0.390    0.568   -0.550   1.476  -0.759   14.576  C36   12P   2  
12P  C35   C35   C  0  1  N  N  N  -0.526   -0.320   -1.772   0.424  -1.422   13.685  C35   12P   3  
12P  O34   O34   O  0  1  N  N  N   0.739   -0.789   -2.215  -0.164  -0.440   12.831  O34   12P   4  
12P  C33   C33   C  0  1  N  N  N   0.667   -1.510   -3.461  -1.133  -1.118   12.028  C33   12P   5  
12P  C32   C32   C  0  1  N  N  N   0.852   -0.592   -4.674  -1.805  -0.117   11.086  C32   12P   6  
12P  O31   O31   O  0  1  N  N  N   1.669   -1.254   -5.644  -0.818   0.476   10.241  O31   12P   7  
12P  C30   C30   C  0  1  N  N  N   1.113   -1.189   -6.961  -1.504   1.396    9.388  C30   12P   8  
12P  C29   C29   C  0  1  N  N  N   2.248   -1.119   -7.990  -0.499   2.071    8.453  C29   12P   9  
12P  O28   O28   O  0  1  N  N  N   2.152   -2.193   -8.943   0.151   1.079    7.657  O28   12P  10  
12P  C27   C27   C  0  1  N  N  N   3.251   -2.145   -9.856   1.072   1.768    6.809  C27   12P  11  
12P  C26   C26   C  0  1  N  N  N   2.692   -2.072  -11.260   1.806   0.757    5.925  C26   12P  12  
12P  O25   O25   O  0  1  N  N  N   3.644   -2.591  -12.190   0.859   0.049    5.123  O25   12P  13  
12P  C24   C24   C  0  1  N  N  N   3.413   -2.290  -13.553   1.602  -0.874    4.325  C24   12P  14  
12P  C23   C23   C  0  1  N  N  N   3.701   -3.485  -14.459   0.641  -1.669    3.438  C23   12P  15  
12P  O22   O22   O  0  1  N  N  N   4.560   -2.971  -15.467  -0.073  -0.772    2.587  O22   12P  16  
12P  C21   C21   C  0  1  N  N  N   5.482   -3.923  -16.049  -0.949  -1.570    1.788  C21   12P  17  
12P  C20   C20   C  0  1  N  N  N   4.984   -4.430  -17.421  -1.749  -0.666    0.848  C20   12P  18  
12P  O19   O19   O  0  1  N  N  N   5.608   -3.862  -18.574  -0.851   0.052    0.000  O19   12P  19  
12P  C18   C18   C  0  1  N  N  N   5.254   -4.587  -19.760  -1.654   0.874   -0.848  C18   12P  20  
12P  C17   C17   C  0  1  N  N  N   6.441   -4.824  -20.673  -0.750   1.674   -1.788  C17   12P  21  
12P  O16   O16   O  0  1  N  N  N   6.138   -4.447  -22.019   0.020   0.775   -2.587  O16   12P  22  
12P  C15   C15   C  0  1  N  N  N   6.679   -5.293  -23.066   0.840   1.578   -3.438  C15   12P  23  
12P  C14   C14   C  0  1  N  N  N   7.174   -4.537  -24.300   1.696   0.672   -4.325  C14   12P  24  
12P  O13   O13   O  0  1  N  N  N   7.148   -5.459  -25.401   0.846  -0.153   -5.123  O13   12P  25  
12P  C12   C12   C  0  1  N  N  N   7.780   -4.968  -26.606   1.700  -0.972   -5.925  C12   12P  26  
12P  C11   C11   C  0  1  N  N  N   8.151   -6.098  -27.520   0.848  -1.885   -6.809  C11   12P  27  
12P  O10   O10   O  0  1  N  N  N   8.282   -5.681  -28.856   0.018  -1.089   -7.657  O10   12P  28  
12P  C9    C9    C  0  1  N  N  N   8.336   -6.844  -29.684  -0.748  -1.995   -8.453  C9    12P  29  
12P  C8    C8    C  0  1  N  N  N   8.273   -6.512  -31.184  -1.663  -1.202   -9.388  C8    12P  30  
12P  O7    O7    O  0  1  N  N  N   7.843   -7.623  -31.990  -0.870  -0.373  -10.241  O7    12P  31  
12P  C6    C6    C  0  1  N  N  N   6.439   -7.683  -32.313  -1.777   0.337  -11.086  C6    12P  32  
12P  C5    C5    C  0  1  N  N  N   5.726   -8.749  -31.480  -0.988   1.248  -12.028  C5    12P  33  
12P  O4    O4    O  0  1  N  N  N   5.195   -9.765  -32.331  -0.110   0.457  -12.831  O4    12P  34  
12P  C3    C3    C  0  1  N  N  N   5.232  -11.099  -31.810   0.594   1.360  -13.685  C3    12P  35  
12P  C2    C2    C  0  1  N  N  N   5.798  -12.041  -32.883   1.557   0.573  -14.576  C2    12P  36  
12P  O1    O1    O  0  1  N  N  N   5.311  -13.374  -32.780   0.819  -0.356  -15.371  O1    12P  37  
12P  H37   H37   H  0  1  N  N  N  -0.190    0.230    1.290   1.552   0.645   15.916  H37   12P  38  
12P  H361  1H36  H  0  0  N  N  N   0.441    1.308   -0.616   1.926  -1.508   15.228  H361  12P  39  
12P  H362  2H36  H  0  0  N  N  N  -1.212    1.313   -0.436   2.249  -0.309   13.952  H362  12P  40  
12P  H351  1H35  H  0  0  N  N  N  -1.081    0.194   -2.591  -0.348  -1.872   14.309  H351  12P  41  
12P  H352  2H35  H  0  0  N  N  N  -1.233   -1.163   -1.588   0.897  -2.195   13.079  H352  12P  42  
12P  H331  1H33  H  0  0  N  N  N  -0.282   -2.091   -3.536  -1.886  -1.572   12.673  H331  12P  43  
12P  H332  2H33  H  0  0  N  N  N   1.394   -2.355   -3.480  -0.640  -1.894   11.443  H332  12P  44  
12P  H321  1H32  H  0  0  N  N  N   1.257    0.408   -4.391  -2.297   0.658   11.671  H321  12P  45  
12P  H322  2H32  H  0  0  N  N  N  -0.121   -0.253   -5.100  -2.544  -0.634   10.474  H322  12P  46  
12P  H301  1H30  H  0  0  N  N  N   0.390   -0.348   -7.073  -2.000   2.153    9.996  H301  12P  47  
12P  H302  2H30  H  0  0  N  N  N   0.410   -2.030   -7.164  -2.246   0.860    8.798  H302  12P  48  
12P  H291  1H29  H  0  0  N  N  N   3.248   -1.096   -7.497   0.243   2.608    9.043  H291  12P  49  
12P  H292  2H29  H  0  0  N  N  N   2.284   -0.125   -8.494  -1.022   2.772    7.803  H292  12P  50  
12P  H271  1H27  H  0  0  N  N  N   3.962   -2.993   -9.719   1.794   2.308    7.420  H271  12P  51  
12P  H272  2H27  H  0  0  N  N  N   3.962   -1.316   -9.632   0.528   2.473    6.180  H272  12P  52  
12P  H261  1H26  H  0  0  N  N  N   2.365   -1.040  -11.527   2.349   0.052    6.554  H261  12P  53  
12P  H262  2H26  H  0  0  N  N  N   1.704   -2.582  -11.344   2.508   1.283    5.278  H262  12P  54  
12P  H241  1H24  H  0  0  N  N  N   3.991   -1.391  -13.873   2.147  -1.558    4.975  H241  12P  55  
12P  H242  2H24  H  0  0  N  N  N   2.380   -1.901  -13.712   2.307  -0.327    3.699  H242  12P  56  
12P  H231  1H23  H  0  0  N  N  N   2.787   -3.987  -14.853  -0.063  -2.216    4.065  H231  12P  57  
12P  H232  2H23  H  0  0  N  N  N   4.110   -4.373  -13.923   1.208  -2.373    2.829  H232  12P  58  
12P  H211  1H21  H  0  0  N  N  N   5.688   -4.769  -15.352  -1.633  -2.118    2.435  H211  12P  59  
12P  H212  2H21  H  0  0  N  N  N   6.512   -3.502  -16.120  -0.361  -2.276    1.200  H212  12P  60  
12P  H201  1H20  H  0  0  N  N  N   3.879   -4.301  -17.490  -2.336   0.039    1.436  H201  12P  61  
12P  H202  2H20  H  0  0  N  N  N   5.062   -5.542  -17.461  -2.416  -1.275    0.239  H202  12P  62  
12P  H181  1H18  H  0  0  N  N  N   4.423   -4.082  -20.306  -2.243   1.560   -0.239  H181  12P  63  
12P  H182  2H18  H  0  0  N  N  N   4.745   -5.546  -19.507  -2.323   0.245   -1.436  H182  12P  64  
12P  H171  1H17  H  0  0  N  N  N   6.802   -5.877  -20.613  -0.081   2.303   -1.200  H171  12P  65  
12P  H172  2H17  H  0  0  N  N  N   7.356   -4.309  -20.298  -1.363   2.301   -2.435  H172  12P  66  
12P  H151  1H15  H  0  0  N  N  N   5.936   -6.071  -23.359   1.489   2.208   -2.829  H151  12P  67  
12P  H152  2H15  H  0  0  N  N  N   7.488   -5.944  -22.660   0.207   2.207   -4.065  H152  12P  68  
12P  H141  1H14  H  0  0  N  N  N   8.172   -4.063  -24.151   2.329   0.043   -3.699  H141  12P  69  
12P  H142  2H14  H  0  0  N  N  N   6.600   -3.602  -24.499   2.321   1.285   -4.975  H142  12P  70  
12P  H121  1H12  H  0  0  N  N  N   8.659   -4.322  -26.375   2.333  -1.579   -5.278  H121  12P  71  
12P  H122  2H12  H  0  0  N  N  N   7.145   -4.212  -27.124   2.325  -0.338   -6.554  H122  12P  72  
12P  H111  1H11  H  0  0  N  N  N   7.429   -6.942  -27.430   0.223  -2.519   -6.180  H111  12P  73  
12P  H112  2H11  H  0  0  N  N  N   9.074   -6.615  -27.167   1.499  -2.510   -7.420  H112  12P  74  
12P  H91   1H9   H  0  1  N  N  N   7.540   -7.572  -29.402  -1.353  -2.627   -7.803  H91   12P  75  
12P  H92   2H9   H  0  1  N  N  N   9.235   -7.460  -29.449  -0.076  -2.618   -9.043  H92   12P  76  
12P  H81   1H8   H  0  1  N  N  N   9.250   -6.114  -31.544  -2.335  -0.579   -8.798  H81   12P  77  
12P  H82   2H8   H  0  1  N  N  N   7.633   -5.617  -31.366  -2.248  -1.893   -9.996  H82   12P  78  
12P  H61   1H6   H  0  1  N  N  N   6.276   -7.838  -33.405  -2.447   0.940  -10.474  H61   12P  79  
12P  H62   2H6   H  0  1  N  N  N   5.951   -6.686  -32.208  -2.361  -0.373  -11.671  H62   12P  80  
12P  H51   1H5   H  0  1  N  N  N   4.944   -8.307  -30.820  -0.405   1.958  -11.443  H51   12P  81  
12P  H52   2H5   H  0  1  N  N  N   6.389   -9.172  -30.689  -1.680   1.790  -12.673  H52   12P  82  
12P  H31   1H3   H  0  1  N  N  N   4.238  -11.435  -31.432   1.157   2.069  -13.079  H31   12P  83  
12P  H32   2H3   H  0  1  N  N  N   5.794  -11.164  -30.849  -0.117   1.901  -14.309  H32   12P  84  
12P  H21   1H2   H  0  1  N  N  N   6.913  -12.026  -32.874   2.270   0.032  -13.952  H21   12P  85  
12P  H22   2H2   H  0  1  N  N  N   5.616  -11.632  -33.904   2.095   1.262  -15.228  H22   12P  86  
12P  HO1   HO1   H  0  1  N  N  N   5.661  -13.957  -33.444   1.462  -0.830  -15.916  HO1   12P  87  
#   #
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
12P  O37  C36   SING  N  N   1  
12P  O37  H37   SING  N  N   2  
12P  C36  C35   SING  N  N   3  
12P  C36  H361  SING  N  N   4  
12P  C36  H362  SING  N  N   5  
12P  C35  O34   SING  N  N   6  
12P  C35  H351  SING  N  N   7  
12P  C35  H352  SING  N  N   8  
12P  O34  C33   SING  N  N   9  
12P  C33  C32   SING  N  N  10  
12P  C33  H331  SING  N  N  11  
12P  C33  H332  SING  N  N  12  
12P  C32  O31   SING  N  N  13  
12P  C32  H321  SING  N  N  14  
12P  C32  H322  SING  N  N  15  
12P  O31  C30   SING  N  N  16  
12P  C30  C29   SING  N  N  17  
12P  C30  H301  SING  N  N  18  
12P  C30  H302  SING  N  N  19  
12P  C29  O28   SING  N  N  20  
12P  C29  H291  SING  N  N  21  
12P  C29  H292  SING  N  N  22  
12P  O28  C27   SING  N  N  23  
12P  C27  C26   SING  N  N  24  
12P  C27  H271  SING  N  N  25  
12P  C27  H272  SING  N  N  26  
12P  C26  O25   SING  N  N  27  
12P  C26  H261  SING  N  N  28  
12P  C26  H262  SING  N  N  29  
12P  O25  C24   SING  N  N  30  
12P  C24  C23   SING  N  N  31  
12P  C24  H241  SING  N  N  32  
12P  C24  H242  SING  N  N  33  
12P  C23  O22   SING  N  N  34  
12P  C23  H231  SING  N  N  35  
12P  C23  H232  SING  N  N  36  
12P  O22  C21   SING  N  N  37  
12P  C21  C20   SING  N  N  38  
12P  C21  H211  SING  N  N  39  
12P  C21  H212  SING  N  N  40  
12P  C20  O19   SING  N  N  41  
12P  C20  H201  SING  N  N  42  
12P  C20  H202  SING  N  N  43  
12P  O19  C18   SING  N  N  44  
12P  C18  C17   SING  N  N  45  
12P  C18  H181  SING  N  N  46  
12P  C18  H182  SING  N  N  47  
12P  C17  O16   SING  N  N  48  
12P  C17  H171  SING  N  N  49  
12P  C17  H172  SING  N  N  50  
12P  O16  C15   SING  N  N  51  
12P  C15  C14   SING  N  N  52  
12P  C15  H151  SING  N  N  53  
12P  C15  H152  SING  N  N  54  
12P  C14  O13   SING  N  N  55  
12P  C14  H141  SING  N  N  56  
12P  C14  H142  SING  N  N  57  
12P  O13  C12   SING  N  N  58  
12P  C12  C11   SING  N  N  59  
12P  C12  H121  SING  N  N  60  
12P  C12  H122  SING  N  N  61  
12P  C11  O10   SING  N  N  62  
12P  C11  H111  SING  N  N  63  
12P  C11  H112  SING  N  N  64  
12P  O10  C9    SING  N  N  65  
12P  C9   C8    SING  N  N  66  
12P  C9   H91   SING  N  N  67  
12P  C9   H92   SING  N  N  68  
12P  C8   O7    SING  N  N  69  
12P  C8   H81   SING  N  N  70  
12P  C8   H82   SING  N  N  71  
12P  O7   C6    SING  N  N  72  
12P  C6   C5    SING  N  N  73  
12P  C6   H61   SING  N  N  74  
12P  C6   H62   SING  N  N  75  
12P  C5   O4    SING  N  N  76  
12P  C5   H51   SING  N  N  77  
12P  C5   H52   SING  N  N  78  
12P  O4   C3    SING  N  N  79  
12P  C3   C2    SING  N  N  80  
12P  C3   H31   SING  N  N  81  
12P  C3   H32   SING  N  N  82  
12P  C2   O1    SING  N  N  83  
12P  C2   H21   SING  N  N  84  
12P  C2   H22   SING  N  N  85  
12P  O1   HO1   SING  N  N  86  
#   #
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
12P  SMILES            ACDLabs               10.04  "O(CCOCCOCCOCCOCCO)CCOCCOCCOCCOCCOCCOCCO"  
12P  SMILES_CANONICAL  CACTVS                3.341  OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO  
12P  SMILES            CACTVS                3.341  OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO  
12P  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O"  
12P  SMILES            "OpenEye OEToolkits"  1.5.0  "C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O"  
12P  InChI             InChI                 1.03   "InChI=1S/C24H50O13/c25-1-3-27-5-7-29-9-11-31-13-15-33-17-19-35-21-23-37-24-22-36-20-18-34-16-14-32-12-10-30-8-6-28-4-2-26/h25-26H,1-24H2"  
12P  InChIKey          InChI                 1.03   WRZXKWFJEFFURH-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
12P  "SYSTEMATIC NAME"  ACDLabs               10.04  "3,6,9,12,15,18,21,24,27,30,33-undecaoxapentatriacontane-1,35-diol"  
12P  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]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
12P  "Create component"   2004-06-15  RCSB  
12P  "Modify descriptor"  2011-06-04  RCSB  
12P  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     12P
_pdbx_chem_comp_synonyms.name        "POLYETHYLENE GLYCOL PEG400"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
