data_O8N
# 
_chem_comp.id                                    O8N 
_chem_comp.name                                  octacosan-1-ol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H58 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-11-14 
_chem_comp.pdbx_modified_date                    2017-06-30 
_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                        410.760 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     O8N 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        5TVI 
_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 
O8N C28 C1  C 0 1 N N N 109.486 21.527 -14.136 -17.570 0.418  -0.000 C28 O8N 1  
O8N C27 C2  C 0 1 N N N 108.926 20.164 -14.513 -16.320 -0.465 0.000  C27 O8N 2  
O8N C26 C3  C 0 1 N N N 107.414 20.068 -14.398 -15.072 0.419  -0.000 C26 O8N 3  
O8N C25 C4  C 0 1 N N N 106.976 19.311 -13.161 -13.822 -0.464 0.000  C25 O8N 4  
O8N C24 C5  C 0 1 N N N 105.472 19.240 -12.991 -12.573 0.420  -0.000 C24 O8N 5  
O8N C23 C6  C 0 1 N N N 105.011 19.757 -11.641 -11.323 -0.462 0.000  C23 O8N 6  
O8N C22 C7  C 0 1 N N N 104.138 18.794 -10.849 -10.075 0.422  -0.000 C22 O8N 7  
O8N C21 C8  C 0 1 N N N 104.796 18.320 -9.566  -8.825  -0.461 0.000  C21 O8N 8  
O8N C20 C9  C 0 1 N N N 105.889 17.295 -9.855  -7.576  0.423  -0.000 C20 O8N 9  
O8N C19 C10 C 0 1 N N N 107.112 17.418 -8.967  -6.326  -0.459 0.000  C19 O8N 10 
O8N C18 C11 C 0 1 N N N 108.436 17.072 -9.628  -5.078  0.425  -0.000 C18 O8N 11 
O8N C17 C12 C 0 1 N N N 109.405 18.240 -9.685  -3.828  -0.458 0.000  C17 O8N 12 
O8N C16 C13 C 0 1 N N N 110.476 18.137 -8.627  -2.579  0.426  -0.000 C16 O8N 13 
O8N C15 C14 C 0 1 N N N 111.007 19.454 -8.104  -1.329  -0.457 0.000  C15 O8N 14 
O8N C14 C15 C 0 1 N N N 111.479 19.253 -6.677  -0.081  0.427  -0.000 C14 O8N 15 
O8N C13 C16 C 0 1 N N N 110.275 19.006 -5.801  1.169   -0.455 0.000  C13 O8N 16 
O8N C12 C17 C 0 1 N N N 110.246 17.639 -5.151  2.418   0.429  -0.000 C12 O8N 17 
O8N C11 C18 C 0 1 N N N 108.842 17.108 -4.966  3.668   -0.454 0.000  C11 O8N 18 
O8N C10 C19 C 0 1 N N N 108.427 16.185 -6.089  4.916   0.430  -0.000 C10 O8N 19 
O8N C9  C20 C 0 1 N N N 107.816 14.878 -5.641  6.166   -0.452 0.000  C9  O8N 20 
O8N C8  C21 C 0 1 N N N 108.102 13.744 -6.609  7.415   0.432  -0.000 C8  O8N 21 
O8N C7  C22 C 0 1 N N N 108.268 12.405 -5.913  8.664   -0.451 0.000  C7  O8N 22 
O8N C6  C23 C 0 1 N N N 109.526 12.297 -5.070  9.913   0.433  -0.000 C6  O8N 23 
O8N C5  C24 C 0 1 N N N 109.338 12.441 -3.568  11.163  -0.450 0.000  C5  O8N 24 
O8N C4  C25 C 0 1 N N N 110.387 13.327 -2.933  12.412  0.434  -0.000 C4  O8N 25 
O8N C3  C26 C 0 1 N N N 109.933 14.088 -1.692  13.661  -0.448 0.000  C3  O8N 26 
O8N C2  C27 C 0 1 N N N 110.485 15.503 -1.624  14.910  0.436  -0.000 C2  O8N 27 
O8N C1  C28 C 0 1 N N N 111.328 15.750 -0.389  16.160  -0.447 0.000  C1  O8N 28 
O8N O   O1  O 0 1 N N N 112.545 16.389 -0.738  17.326  0.379  -0.000 O   O8N 29 
O8N H1  H1  H 0 1 N N N 110.581 21.517 -14.244 -18.460 -0.212 0.000  H1  O8N 30 
O8N H2  H2  H 0 1 N N N 109.059 22.295 -14.798 -17.570 1.047  0.890  H2  O8N 31 
O8N H3  H3  H 0 1 N N N 109.223 21.755 -13.093 -17.570 1.046  -0.891 H3  O8N 32 
O8N H4  H4  H 0 1 N N N 109.373 19.410 -13.848 -16.320 -1.094 0.891  H4  O8N 33 
O8N H5  H5  H 0 1 N N N 109.209 19.949 -15.554 -16.320 -1.095 -0.889 H5  O8N 34 
O8N H6  H6  H 0 1 N N N 106.998 21.085 -14.356 -15.072 1.048  -0.891 H6  O8N 35 
O8N H7  H7  H 0 1 N N N 107.024 19.549 -15.286 -15.072 1.049  0.890  H7  O8N 36 
O8N H8  H8  H 0 1 N N N 107.367 18.285 -13.225 -13.821 -1.092 0.891  H8  O8N 37 
O8N H9  H9  H 0 1 N N N 107.402 19.811 -12.279 -13.821 -1.093 -0.889 H9  O8N 38 
O8N H10 H10 H 0 1 N N N 105.000 19.844 -13.779 -12.573 1.049  -0.891 H10 O8N 39 
O8N H11 H11 H 0 1 N N N 105.155 18.192 -13.093 -12.573 1.050  0.890  H11 O8N 40 
O8N H12 H12 H 0 1 N N N 105.903 19.983 -11.039 -11.323 -1.091 0.891  H12 O8N 41 
O8N H13 H13 H 0 1 N N N 104.437 20.681 -11.807 -11.323 -1.092 -0.889 H13 O8N 42 
O8N H14 H14 H 0 1 N N N 103.197 19.302 -10.594 -10.075 1.051  -0.891 H14 O8N 43 
O8N H15 H15 H 0 1 N N N 103.922 17.917 -11.478 -10.075 1.052  0.889  H15 O8N 44 
O8N H16 H16 H 0 1 N N N 105.241 19.184 -9.050  -8.825  -1.090 0.891  H16 O8N 45 
O8N H17 H17 H 0 1 N N N 104.034 17.860 -8.920  -8.825  -1.091 -0.889 H17 O8N 46 
O8N H18 H18 H 0 1 N N N 105.463 16.290 -9.718  -7.576  1.052  -0.891 H18 O8N 47 
O8N H19 H19 H 0 1 N N N 106.209 17.418 -10.900 -7.576  1.053  0.889  H19 O8N 48 
O8N H20 H20 H 0 1 N N N 107.171 18.458 -8.613  -6.326  -1.088 0.891  H20 O8N 49 
O8N H21 H21 H 0 1 N N N 106.976 16.745 -8.107  -6.326  -1.089 -0.889 H21 O8N 50 
O8N H22 H22 H 0 1 N N N 108.235 16.735 -10.656 -5.078  1.053  -0.891 H22 O8N 51 
O8N H23 H23 H 0 1 N N N 108.907 16.256 -9.060  -5.078  1.054  0.889  H23 O8N 52 
O8N H24 H24 H 0 1 N N N 109.884 18.256 -10.675 -3.828  -1.087 0.891  H24 O8N 53 
O8N H25 H25 H 0 1 N N N 108.845 19.174 -9.533  -3.828  -1.088 -0.889 H25 O8N 54 
O8N H26 H26 H 0 1 N N N 110.059 17.578 -7.776  -2.580  1.055  -0.891 H26 O8N 55 
O8N H27 H27 H 0 1 N N N 111.321 17.577 -9.054  -2.580  1.056  0.889  H27 O8N 56 
O8N H28 H28 H 0 1 N N N 111.848 19.789 -8.729  -1.329  -1.085 0.891  H28 O8N 57 
O8N H29 H29 H 0 1 N N N 110.209 20.211 -8.127  -1.329  -1.086 -0.889 H29 O8N 58 
O8N H30 H30 H 0 1 N N N 112.156 18.387 -6.629  -0.081  1.056  -0.891 H30 O8N 59 
O8N H31 H31 H 0 1 N N N 112.010 20.153 -6.332  -0.081  1.057  0.889  H31 O8N 60 
O8N H32 H32 H 0 1 N N N 110.266 19.766 -5.006  1.169   -1.084 0.891  H32 O8N 61 
O8N H33 H33 H 0 1 N N N 109.372 19.112 -6.419  1.169   -1.085 -0.889 H33 O8N 62 
O8N H34 H34 H 0 1 N N N 110.807 16.936 -5.785  2.417   1.058  -0.891 H34 O8N 63 
O8N H35 H35 H 0 1 N N N 110.728 17.708 -4.165  2.417   1.059  0.889  H35 O8N 64 
O8N H36 H36 H 0 1 N N N 108.144 17.957 -4.930  3.668   -1.083 0.891  H36 O8N 65 
O8N H37 H37 H 0 1 N N N 108.795 16.554 -4.017  3.668   -1.084 -0.889 H37 O8N 66 
O8N H38 H38 H 0 1 N N N 109.318 15.957 -6.692  4.916   1.059  -0.891 H38 O8N 67 
O8N H39 H39 H 0 1 N N N 107.689 16.713 -6.711  4.916   1.060  0.889  H39 O8N 68 
O8N H40 H40 H 0 1 N N N 106.727 15.007 -5.560  6.166   -1.081 0.891  H40 O8N 69 
O8N H41 H41 H 0 1 N N N 108.229 14.614 -4.656  6.166   -1.082 -0.889 H41 O8N 70 
O8N H42 H42 H 0 1 N N N 109.029 13.973 -7.155  7.414   1.060  -0.891 H42 O8N 71 
O8N H43 H43 H 0 1 N N N 107.266 13.669 -7.320  7.414   1.061  0.889  H43 O8N 72 
O8N H44 H44 H 0 1 N N N 107.399 12.246 -5.258  8.665   -1.080 0.891  H44 O8N 73 
O8N H45 H45 H 0 1 N N N 108.298 11.618 -6.681  8.665   -1.081 -0.889 H45 O8N 74 
O8N H46 H46 H 0 1 N N N 109.974 11.311 -5.260  9.913   1.062  -0.891 H46 O8N 75 
O8N H47 H47 H 0 1 N N N 110.220 13.085 -5.399  9.913   1.063  0.889  H47 O8N 76 
O8N H48 H48 H 0 1 N N N 108.346 12.877 -3.377  11.163  -1.078 0.891  H48 O8N 77 
O8N H49 H49 H 0 1 N N N 109.395 11.443 -3.109  11.163  -1.079 -0.889 H49 O8N 78 
O8N H50 H50 H 0 1 N N N 111.241 12.694 -2.650  12.411  1.063  -0.891 H50 O8N 79 
O8N H51 H51 H 0 1 N N N 110.710 14.063 -3.684  12.411  1.064  0.889  H51 O8N 80 
O8N H52 H52 H 0 1 N N N 108.834 14.141 -1.696  13.662  -1.077 0.891  H52 O8N 81 
O8N H53 H53 H 0 1 N N N 110.270 13.538 -0.801  13.662  -1.078 -0.889 H53 O8N 82 
O8N H54 H54 H 0 1 N N N 111.107 15.680 -2.514  14.910  1.065  -0.891 H54 O8N 83 
O8N H55 H55 H 0 1 N N N 109.641 16.209 -1.620  14.910  1.066  0.889  H55 O8N 84 
O8N H56 H56 H 0 1 N N N 110.769 16.392 0.308   16.160  -1.076 0.891  H56 O8N 85 
O8N H57 H57 H 0 1 N N N 111.550 14.788 0.096   16.160  -1.077 -0.890 H57 O8N 86 
O8N H58 H58 H 0 1 N N N 113.062 16.537 0.045   18.158  -0.115 -0.000 H58 O8N 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 
O8N C27 C26 SING N N 1  
O8N C27 C28 SING N N 2  
O8N C26 C25 SING N N 3  
O8N C25 C24 SING N N 4  
O8N C24 C23 SING N N 5  
O8N C23 C22 SING N N 6  
O8N C22 C21 SING N N 7  
O8N C20 C21 SING N N 8  
O8N C20 C19 SING N N 9  
O8N C17 C18 SING N N 10 
O8N C17 C16 SING N N 11 
O8N C18 C19 SING N N 12 
O8N C16 C15 SING N N 13 
O8N C15 C14 SING N N 14 
O8N C14 C13 SING N N 15 
O8N C8  C7  SING N N 16 
O8N C8  C9  SING N N 17 
O8N C10 C9  SING N N 18 
O8N C10 C11 SING N N 19 
O8N C7  C6  SING N N 20 
O8N C13 C12 SING N N 21 
O8N C12 C11 SING N N 22 
O8N C6  C5  SING N N 23 
O8N C5  C4  SING N N 24 
O8N C4  C3  SING N N 25 
O8N C3  C2  SING N N 26 
O8N C2  C1  SING N N 27 
O8N O   C1  SING N N 28 
O8N C28 H1  SING N N 29 
O8N C28 H2  SING N N 30 
O8N C28 H3  SING N N 31 
O8N C27 H4  SING N N 32 
O8N C27 H5  SING N N 33 
O8N C26 H6  SING N N 34 
O8N C26 H7  SING N N 35 
O8N C25 H8  SING N N 36 
O8N C25 H9  SING N N 37 
O8N C24 H10 SING N N 38 
O8N C24 H11 SING N N 39 
O8N C23 H12 SING N N 40 
O8N C23 H13 SING N N 41 
O8N C22 H14 SING N N 42 
O8N C22 H15 SING N N 43 
O8N C21 H16 SING N N 44 
O8N C21 H17 SING N N 45 
O8N C20 H18 SING N N 46 
O8N C20 H19 SING N N 47 
O8N C19 H20 SING N N 48 
O8N C19 H21 SING N N 49 
O8N C18 H22 SING N N 50 
O8N C18 H23 SING N N 51 
O8N C17 H24 SING N N 52 
O8N C17 H25 SING N N 53 
O8N C16 H26 SING N N 54 
O8N C16 H27 SING N N 55 
O8N C15 H28 SING N N 56 
O8N C15 H29 SING N N 57 
O8N C14 H30 SING N N 58 
O8N C14 H31 SING N N 59 
O8N C13 H32 SING N N 60 
O8N C13 H33 SING N N 61 
O8N C12 H34 SING N N 62 
O8N C12 H35 SING N N 63 
O8N C11 H36 SING N N 64 
O8N C11 H37 SING N N 65 
O8N C10 H38 SING N N 66 
O8N C10 H39 SING N N 67 
O8N C9  H40 SING N N 68 
O8N C9  H41 SING N N 69 
O8N C8  H42 SING N N 70 
O8N C8  H43 SING N N 71 
O8N C7  H44 SING N N 72 
O8N C7  H45 SING N N 73 
O8N C6  H46 SING N N 74 
O8N C6  H47 SING N N 75 
O8N C5  H48 SING N N 76 
O8N C5  H49 SING N N 77 
O8N C4  H50 SING N N 78 
O8N C4  H51 SING N N 79 
O8N C3  H52 SING N N 80 
O8N C3  H53 SING N N 81 
O8N C2  H54 SING N N 82 
O8N C2  H55 SING N N 83 
O8N C1  H56 SING N N 84 
O8N C1  H57 SING N N 85 
O8N O   H58 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 
O8N InChI            InChI                1.03  InChI=1S/C28H58O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h29H,2-28H2,1H3 
O8N InChIKey         InChI                1.03  CNNRPFQICPFDPO-UHFFFAOYSA-N                                                                                     
O8N SMILES_CANONICAL CACTVS               3.385 CCCCCCCCCCCCCCCCCCCCCCCCCCCCO                                                                                   
O8N SMILES           CACTVS               3.385 CCCCCCCCCCCCCCCCCCCCCCCCCCCCO                                                                                   
O8N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CCCCCCCCCCCCCCCCCCCCCCCCCCCCO                                                                                   
O8N SMILES           "OpenEye OEToolkits" 2.0.6 CCCCCCCCCCCCCCCCCCCCCCCCCCCCO                                                                                   
# 
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 
O8N "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 octacosan-1-ol 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
O8N "Create component" 2016-11-14 PDBJ 
O8N "Initial release"  2017-07-05 RCSB 
# 
