data_N8E
#

_chem_comp.id                                   N8E
_chem_comp.name                                 "3,6,9,12,15-PENTAOXATRICOSAN-1-OL"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H38 O6"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "N-OCTYLPENTAOXYETHYLENE; PENTAETHYLENE GLYCOL MONOOCTYL ETHER; OCTYLPENTAGLYCOL N-OCTYLPENTAOXYETHYLENE"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2004-05-18
_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                       350.491
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    N8E
_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       1WDK
_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
N8E  C01   C01   C  0  1  N  N  N  -38.743  26.696   98.914  -2.501  -0.640   11.425  C01   N8E   1  
N8E  C02   C02   C  0  1  N  N  N  -37.558  27.045   99.789  -2.071   0.358   10.349  C02   N8E   2  
N8E  C03   C03   C  0  1  N  N  N  -37.197  28.513   99.632  -1.385  -0.389    9.204  C03   N8E   3  
N8E  C04   C04   C  0  1  N  N  N  -35.725  28.660   99.293  -0.954   0.609    8.128  C04   N8E   4  
N8E  C05   C05   C  0  1  N  N  N  -35.423  30.092   98.886  -0.268  -0.138    6.983  C05   N8E   5  
N8E  C06   C06   C  0  1  N  N  N  -33.929  30.359   98.965   0.161   0.860    5.907  C06   N8E   6  
N8E  C07   C07   C  0  1  N  N  N  -33.322  30.431   97.568   0.848   0.112    4.762  C07   N8E   7  
N8E  C08   C08   C  0  1  N  N  N  -32.596  31.756   97.365   1.278   1.111    3.686  C08   N8E   8  
N8E  O09   O09   O  0  1  N  N  N  -31.193  31.533   97.163   1.919   0.413    2.617  O09   N8E   9  
N8E  C10   C10   C  0  1  N  N  N  -30.519  32.716   96.722   2.296   1.395    1.649  C10   N8E  10  
N8E  C11   C11   C  0  1  N  N  N  -29.537  33.236   97.760   2.991   0.709    0.471  C11   N8E  11  
N8E  O12   O12   O  0  1  N  N  N  -29.982  34.498   98.277   2.098  -0.231   -0.127  O12   N8E  12  
N8E  C13   C13   C  0  1  N  N  N  -28.942  35.489   98.226   2.801  -0.834   -1.214  C13   N8E  13  
N8E  C14   C14   C  0  1  N  N  N  -29.322  36.786   98.933   1.896  -1.857   -1.903  C14   N8E  14  
N8E  O15   O15   O  0  1  N  N  N  -28.669  37.903   98.304   0.726  -1.202   -2.397  O15   N8E  15  
N8E  C16   C16   C  0  1  N  N  N  -28.214  38.877   99.249  -0.074  -2.205   -3.025  C16   N8E  16  
N8E  C17   C17   C  0  1  N  N  N  -28.722  40.270   98.911  -1.349  -1.567   -3.580  C17   N8E  17  
N8E  O18   O18   O  0  1  N  N  N  -27.624  41.177   98.757  -1.002  -0.565   -4.538  O18   N8E  18  
N8E  C19   C19   C  0  1  N  N  N  -27.751  42.325   99.610  -2.229  -0.009   -5.016  C19   N8E  19  
N8E  C20   C20   C  0  1  N  N  N  -27.676  43.636   98.839  -1.927   1.076   -6.051  C20   N8E  20  
N8E  O21   O21   O  0  1  N  N  N  -28.751  44.506   99.225  -1.205   0.505   -7.144  O21   N8E  21  
N8E  C22   C22   C  0  1  N  N  N  -28.492  45.874   98.879  -0.955   1.562   -8.072  C22   N8E  22  
N8E  C23   C23   C  0  1  N  N  N  -28.746  46.820  100.047  -0.180   1.015   -9.272  C23   N8E  23  
N8E  O24   O24   O  0  1  N  N  N  -28.463  48.168   99.665  -0.950  -0.005   -9.910  O24   N8E  24  
N8E  H011  1H01  H  0  0  N  N  N  -39.007  25.619   99.029  -2.990  -0.108   12.240  H011  N8E  25  
N8E  H012  2H01  H  0  0  N  N  N  -39.615  27.361   99.112  -3.196  -1.362   10.994  H012  N8E  26  
N8E  H013  3H01  H  0  0  N  N  N  -38.565  26.968   97.847  -1.625  -1.164   11.806  H013  N8E  27  
N8E  H021  1H02  H  0  0  N  N  N  -37.735  26.772  100.855  -2.948   0.881    9.967  H021  N8E  28  
N8E  H022  2H02  H  0  0  N  N  N  -36.685  26.379   99.591  -1.377   1.079   10.779  H022  N8E  29  
N8E  H031  1H03  H  0  0  N  N  N  -37.848  29.024   98.885  -0.508  -0.912    9.585  H031  N8E  30  
N8E  H032  2H03  H  0  0  N  N  N  -37.478  29.108  100.531  -2.079  -1.111    8.773  H032  N8E  31  
N8E  H041  1H04  H  0  0  N  N  N  -35.068  28.315  100.126  -1.831   1.132    7.746  H041  N8E  32  
N8E  H042  2H04  H  0  0  N  N  N  -35.400  27.928   98.516  -0.260   1.330    8.558  H042  N8E  33  
N8E  H051  1H05  H  0  0  N  N  N  -35.836  30.334   97.879   0.608  -0.661    7.365  H051  N8E  34  
N8E  H052  2H05  H  0  0  N  N  N  -36.009  30.827   99.485  -0.963  -0.859    6.552  H052  N8E  35  
N8E  H061  1H06  H  0  0  N  N  N  -33.703  31.273   99.562  -0.714   1.383    5.525  H061  N8E  36  
N8E  H062  2H06  H  0  0  N  N  N  -33.407  29.608   99.604   0.856   1.581    6.338  H062  N8E  37  
N8E  H071  1H07  H  0  0  N  N  N  -32.658  29.559   97.360   1.725  -0.410    5.144  H071  N8E  38  
N8E  H072  2H07  H  0  0  N  N  N  -34.085  30.252   96.775   0.153  -0.608    4.331  H072  N8E  39  
N8E  H081  1H08  H  0  0  N  N  N  -33.044  32.352   96.536   0.401   1.634    3.304  H081  N8E  40  
N8E  H082  2H08  H  0  0  N  N  N  -32.786  32.466   98.203   1.973   1.832    4.117  H082  N8E  41  
N8E  H101  1H10  H  0  0  N  N  N  -30.018  32.553   95.738   1.406   1.914    1.293  H101  N8E  42  
N8E  H102  2H10  H  0  0  N  N  N  -31.245  33.506   96.421   2.977   2.112    2.106  H102  N8E  43  
N8E  H111  1H11  H  0  0  N  N  N  -29.358  32.493   98.572   3.278   1.458   -0.266  H111  N8E  44  
N8E  H112  2H11  H  0  0  N  N  N  -28.498  33.293   97.358   3.881   0.190    0.827  H112  N8E  45  
N8E  H131  1H13  H  0  0  N  N  N  -27.984  35.082   98.626   3.091  -0.065   -1.931  H131  N8E  46  
N8E  H132  2H13  H  0  0  N  N  N  -28.629  35.685   97.173   3.694  -1.334   -0.837  H132  N8E  47  
N8E  H141  1H14  H  0  0  N  N  N  -30.427  36.924   98.984   2.433  -2.318   -2.732  H141  N8E  48  
N8E  H142  2H14  H  0  0  N  N  N  -29.111  36.741  100.027   1.606  -2.626   -1.186  H142  N8E  49  
N8E  H161  1H16  H  0  0  N  N  N  -28.483  38.588  100.291   0.487  -2.661   -3.841  H161  N8E  50  
N8E  H162  2H16  H  0  0  N  N  N  -27.103  38.861   99.345  -0.338  -2.969   -2.295  H162  N8E  51  
N8E  H171  1H17  H  0  0  N  N  N  -29.385  40.264   98.014  -1.960  -2.332   -4.059  H171  N8E  52  
N8E  H172  2H17  H  0  0  N  N  N  -29.461  40.636   99.661  -1.911  -1.111   -2.764  H172  N8E  53  
N8E  H191  1H19  H  0  0  N  N  N  -28.683  42.270  100.219  -2.828  -0.794   -5.477  H191  N8E  54  
N8E  H192  2H19  H  0  0  N  N  N  -26.997  42.299  100.431  -2.779   0.426   -4.182  H192  N8E  55  
N8E  H201  1H20  H  0  0  N  N  N  -26.682  44.128   98.952  -2.862   1.500   -6.416  H201  N8E  56  
N8E  H202  2H20  H  0  0  N  N  N  -27.652  43.468   97.736  -1.327   1.861   -5.590  H202  N8E  57  
N8E  H221  1H22  H  0  0  N  N  N  -27.460  45.999   98.474  -1.902   1.980   -8.411  H221  N8E  58  
N8E  H222  2H22  H  0  0  N  N  N  -29.073  46.179   97.978  -0.367   2.341   -7.585  H222  N8E  59  
N8E  H231  1H23  H  0  0  N  N  N  -29.778  46.711  100.453   0.010   1.822   -9.980  H231  N8E  60  
N8E  H232  2H23  H  0  0  N  N  N  -28.177  46.518  100.957   0.767   0.597   -8.933  H232  N8E  61  
N8E  H24   H24   H  0  1  N  N  N  -28.621  48.757  100.392  -0.427  -0.322  -10.659  H24   N8E  62  
#   #
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
N8E  C01  C02   SING  N  N   1  
N8E  C01  H011  SING  N  N   2  
N8E  C01  H012  SING  N  N   3  
N8E  C01  H013  SING  N  N   4  
N8E  C02  C03   SING  N  N   5  
N8E  C02  H021  SING  N  N   6  
N8E  C02  H022  SING  N  N   7  
N8E  C03  C04   SING  N  N   8  
N8E  C03  H031  SING  N  N   9  
N8E  C03  H032  SING  N  N  10  
N8E  C04  C05   SING  N  N  11  
N8E  C04  H041  SING  N  N  12  
N8E  C04  H042  SING  N  N  13  
N8E  C05  C06   SING  N  N  14  
N8E  C05  H051  SING  N  N  15  
N8E  C05  H052  SING  N  N  16  
N8E  C06  C07   SING  N  N  17  
N8E  C06  H061  SING  N  N  18  
N8E  C06  H062  SING  N  N  19  
N8E  C07  C08   SING  N  N  20  
N8E  C07  H071  SING  N  N  21  
N8E  C07  H072  SING  N  N  22  
N8E  C08  O09   SING  N  N  23  
N8E  C08  H081  SING  N  N  24  
N8E  C08  H082  SING  N  N  25  
N8E  O09  C10   SING  N  N  26  
N8E  C10  C11   SING  N  N  27  
N8E  C10  H101  SING  N  N  28  
N8E  C10  H102  SING  N  N  29  
N8E  C11  O12   SING  N  N  30  
N8E  C11  H111  SING  N  N  31  
N8E  C11  H112  SING  N  N  32  
N8E  O12  C13   SING  N  N  33  
N8E  C13  C14   SING  N  N  34  
N8E  C13  H131  SING  N  N  35  
N8E  C13  H132  SING  N  N  36  
N8E  C14  O15   SING  N  N  37  
N8E  C14  H141  SING  N  N  38  
N8E  C14  H142  SING  N  N  39  
N8E  O15  C16   SING  N  N  40  
N8E  C16  C17   SING  N  N  41  
N8E  C16  H161  SING  N  N  42  
N8E  C16  H162  SING  N  N  43  
N8E  C17  O18   SING  N  N  44  
N8E  C17  H171  SING  N  N  45  
N8E  C17  H172  SING  N  N  46  
N8E  O18  C19   SING  N  N  47  
N8E  C19  C20   SING  N  N  48  
N8E  C19  H191  SING  N  N  49  
N8E  C19  H192  SING  N  N  50  
N8E  C20  O21   SING  N  N  51  
N8E  C20  H201  SING  N  N  52  
N8E  C20  H202  SING  N  N  53  
N8E  O21  C22   SING  N  N  54  
N8E  C22  C23   SING  N  N  55  
N8E  C22  H221  SING  N  N  56  
N8E  C22  H222  SING  N  N  57  
N8E  C23  O24   SING  N  N  58  
N8E  C23  H231  SING  N  N  59  
N8E  C23  H232  SING  N  N  60  
N8E  O24  H24   SING  N  N  61  
#   #
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
N8E  SMILES            ACDLabs               10.04  "O(CCO)CCOCCOCCOCCOCCCCCCCC"  
N8E  SMILES_CANONICAL  CACTVS                3.341  CCCCCCCCOCCOCCOCCOCCOCCO  
N8E  SMILES            CACTVS                3.341  CCCCCCCCOCCOCCOCCOCCOCCO  
N8E  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  CCCCCCCCOCCOCCOCCOCCOCCO  
N8E  SMILES            "OpenEye OEToolkits"  1.5.0  CCCCCCCCOCCOCCOCCOCCOCCO  
N8E  InChI             InChI                 1.03   "InChI=1S/C18H38O6/c1-2-3-4-5-6-7-9-20-11-13-22-15-17-24-18-16-23-14-12-21-10-8-19/h19H,2-18H2,1H3"  
N8E  InChIKey          InChI                 1.03   MJELOWOAIAAUJT-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
N8E  "SYSTEMATIC NAME"  ACDLabs               10.04  "3,6,9,12,15-pentaoxatricosan-1-ol"  
N8E  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "2-[2-[2-[2-(2-octoxyethoxy)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
N8E  "Create component"   2004-05-18  RCSB  
N8E  "Modify descriptor"  2011-06-04  RCSB  
N8E  "Modify synonyms"    2020-06-05  PDBE  
#   #
loop_
_pdbx_chem_comp_synonyms.ordinal
_pdbx_chem_comp_synonyms.comp_id
_pdbx_chem_comp_synonyms.name
_pdbx_chem_comp_synonyms.provenance
_pdbx_chem_comp_synonyms.type
1  N8E  N-OCTYLPENTAOXYETHYLENE                     ?  ?  
2  N8E  "PENTAETHYLENE GLYCOL MONOOCTYL ETHER"      ?  ?  
3  N8E  "OCTYLPENTAGLYCOL N-OCTYLPENTAOXYETHYLENE"  ?  ?  
##
