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 #