data_OXN # _chem_comp.id OXN _chem_comp.name OXTOXYNOL-10 _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H62 O11" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "ALPHA-[4-(1,1,3,3-TETRAMETHYLBUTYL)PHENYL]-OMEGA-HYDROXYPOLY(OXY-1,2-ETHANEDIYL); TRITON X-100" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-05-14 _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 646.849 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OXN _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1IKT _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 OXN C5 C5 C 0 1 N N N 29.553 28.830 15.944 -11.864 -11.216 8.540 C5 OXN 1 OXN C1 C1 C 0 1 N N N 30.289 28.790 17.273 -10.971 -12.342 9.157 C1 OXN 2 OXN C3 C3 C 0 1 N N N 29.327 28.435 18.415 -11.871 -13.591 9.333 C3 OXN 3 OXN C4 C4 C 0 1 N N N 31.309 27.651 17.189 -10.458 -11.964 10.560 C4 OXN 4 OXN C2 C2 C 0 1 N N N 31.054 30.057 17.710 -9.782 -12.746 8.278 C2 OXN 5 OXN C6 C6 C 0 1 N N N 29.843 29.254 14.472 -11.289 -9.812 8.128 C6 OXN 6 OXN C9 C9 C 0 1 Y N N 30.416 30.695 14.388 -10.126 -9.910 7.120 C9 OXN 7 OXN C8 C8 C 0 1 N N N 30.799 28.277 13.798 -12.436 -9.047 7.406 C8 OXN 8 OXN C7 C7 C 0 1 N N N 28.537 29.209 13.682 -10.958 -8.975 9.382 C7 OXN 9 OXN C10 C10 C 0 1 Y N N 29.579 31.834 14.642 -10.350 -10.560 5.935 C10 OXN 10 OXN C11 C11 C 0 1 Y N N 30.100 33.177 14.586 -9.298 -10.648 5.024 C11 OXN 11 OXN C12 C12 C 0 1 Y N N 31.462 33.324 14.271 -8.060 -10.084 5.331 C12 OXN 12 OXN C13 C13 C 0 1 Y N N 32.341 32.267 14.015 -7.874 -9.431 6.549 C13 OXN 13 OXN C14 C14 C 0 1 Y N N 31.797 30.926 14.076 -8.926 -9.342 7.460 C14 OXN 14 OXN O15 O15 O 0 1 N N N 31.987 34.666 14.120 -7.032 -10.172 4.442 O15 OXN 15 OXN C16 C16 C 0 1 N N N 31.763 35.509 15.259 -7.374 -10.222 3.058 C16 OXN 16 OXN C17 C17 C 0 1 N N N 31.556 36.942 14.809 -6.267 -9.571 2.251 C17 OXN 17 OXN O18 O18 O 0 1 N N N 32.801 37.648 14.791 -6.139 -8.212 2.651 O18 OXN 18 OXN C19 C19 C 0 1 N N N 32.672 38.927 14.158 -5.113 -7.550 1.926 C19 OXN 19 OXN C20 C20 C 0 1 N N N 33.610 39.930 14.801 -5.040 -6.105 2.378 C20 OXN 20 OXN O21 O21 O 0 1 N N N 32.943 40.631 15.851 -6.285 -5.471 2.110 O21 OXN 21 OXN C22 C22 C 0 1 N N N 33.526 41.912 16.106 -6.274 -4.109 2.515 C22 OXN 22 OXN C23 C23 C 0 1 N N N 32.896 42.539 17.349 -7.615 -3.484 2.183 C23 OXN 23 OXN O24 O24 O 0 1 N N N 33.558 42.070 18.524 -8.641 -4.199 2.859 O24 OXN 24 OXN C25 C25 C 0 1 N N N 33.305 42.905 19.653 -9.924 -3.655 2.583 C25 OXN 25 OXN C26 C26 C 0 1 N N N ? ? ? -10.975 -4.471 3.310 C26 OXN 26 OXN O27 O27 O 0 1 N N N ? ? ? -10.927 -5.813 2.841 O27 OXN 27 OXN C28 C28 C 0 1 N N N ? ? ? -11.894 -6.626 3.490 C28 OXN 28 OXN C29 C29 C 0 1 N N N ? ? ? -11.811 -8.035 2.933 C29 OXN 29 OXN O30 O30 O 0 1 N N N ? ? ? -12.090 -8.000 1.539 O30 OXN 30 OXN C31 C31 C 0 1 N N N ? ? ? -12.025 -9.297 0.963 C31 OXN 31 OXN C32 C32 C 0 1 N N N ? ? ? -12.331 -9.195 -0.519 C32 OXN 32 OXN O33 O33 O 0 1 N N N ? ? ? -11.383 -8.328 -1.130 O33 OXN 33 OXN C34 C34 C 0 1 N N N ? ? ? -11.609 -8.212 -2.528 C34 OXN 34 OXN C35 C35 C 0 1 N N N ? ? ? -10.572 -7.279 -3.122 C35 OXN 35 OXN O36 O36 O 0 1 N N N ? ? ? -10.703 -5.997 -2.520 O36 OXN 36 OXN C37 C37 C 0 1 N N N ? ? ? -9.738 -5.084 -3.024 C37 OXN 37 OXN C38 C38 C 0 1 N N N ? ? ? -9.928 -3.740 -2.347 C38 OXN 38 OXN O39 O39 O 0 1 N N N ? ? ? -11.231 -3.252 -2.642 O39 OXN 39 OXN C40 C40 C 0 1 N N N ? ? ? -11.473 -2.001 -2.013 C40 OXN 40 OXN C41 C41 C 0 1 N N N ? ? ? -12.873 -1.533 -2.363 C41 OXN 41 OXN O42 O42 O 0 1 N N N ? ? ? -13.811 -2.506 -1.919 O42 OXN 42 OXN C43 C43 C 0 1 N N N ? ? ? -15.146 -2.109 -2.202 C43 OXN 43 OXN C44 C44 C 0 1 N N N ? ? ? -16.096 -3.183 -1.708 C44 OXN 44 OXN O45 O45 O 0 1 N N N ? ? ? -15.817 -4.400 -2.389 O45 OXN 45 OXN H51 1H5 H 0 1 N N N 29.310 27.766 15.809 -12.682 -11.038 9.255 H51 OXN 46 OXN H52 2H5 H 0 1 N N N 28.986 29.741 16.186 -12.372 -11.641 7.664 H52 OXN 47 OXN H31 1H3 H 0 1 N N N 29.890 28.350 19.356 -12.247 -13.947 8.368 H31 OXN 48 OXN H32 2H3 H 0 1 N N N 28.567 29.224 18.512 -12.735 -13.369 9.969 H32 OXN 49 OXN H33 3H3 H 0 1 N N N 28.835 27.476 18.195 -11.321 -14.418 9.797 H33 OXN 50 OXN H41 1H4 H 0 1 N N N 31.554 27.454 16.135 -11.275 -11.612 11.201 H41 OXN 51 OXN H42 2H4 H 0 1 N N N 32.223 27.937 17.730 -10.003 -12.829 11.057 H42 OXN 52 OXN H43 3H4 H 0 1 N N N 30.883 26.744 17.642 -9.693 -11.186 10.532 H43 OXN 53 OXN H21 1H2 H 0 1 N N N 31.236 30.020 18.794 -9.252 -13.605 8.708 H21 OXN 54 OXN H22 2H2 H 0 1 N N N 32.016 30.106 17.178 -10.108 -13.040 7.275 H22 OXN 55 OXN H23 3H2 H 0 1 N N N 30.455 30.948 17.469 -9.049 -11.940 8.188 H23 OXN 56 OXN H81 1H8 H 0 1 N N N 31.029 28.630 12.782 -12.821 -9.601 6.542 H81 OXN 57 OXN H82 2H8 H 0 1 N N N 31.728 28.211 14.383 -12.098 -8.069 7.045 H82 OXN 58 OXN H83 3H8 H 0 1 N N N 30.329 27.284 13.743 -13.283 -8.875 8.082 H83 OXN 59 OXN H71 1H7 H 0 1 N N N 27.686 29.198 14.379 -10.768 -7.926 9.124 H71 OXN 60 OXN H72 2H7 H 0 1 N N N 28.469 30.096 13.035 -11.792 -8.981 10.093 H72 OXN 61 OXN H73 3H7 H 0 1 N N N 28.515 28.300 13.063 -10.067 -9.340 9.901 H73 OXN 62 OXN H10 H10 H 0 1 N N N 28.537 31.681 14.880 -11.311 -11.002 5.687 H10 OXN 63 OXN H11 H11 H 0 1 N N N 29.471 34.034 14.778 -9.449 -11.159 4.076 H11 OXN 64 OXN H13 H13 H 0 1 N N N 33.381 32.443 13.782 -6.911 -8.990 6.794 H13 OXN 65 OXN H14 H14 H 0 1 N N N 32.444 30.083 13.883 -8.772 -8.832 8.408 H14 OXN 66 OXN H161 1H16 H 0 0 N N N 30.868 35.164 15.797 -7.502 -11.272 2.776 H161 OXN 67 OXN H162 2H16 H 0 0 N N N 32.639 35.461 15.923 -8.317 -9.685 2.918 H162 OXN 68 OXN H171 1H17 H 0 0 N N N 31.127 36.943 13.796 -6.495 -9.591 1.181 H171 OXN 69 OXN H172 2H17 H 0 0 N N N 30.874 37.441 15.513 -5.313 -10.074 2.434 H172 OXN 70 OXN H191 1H19 H 0 0 N N N 32.923 38.829 13.091 -4.169 -8.071 2.117 H191 OXN 71 OXN H192 2H19 H 0 0 N N N 31.637 39.280 14.273 -5.355 -7.606 0.861 H192 OXN 72 OXN H201 1H20 H 0 0 N N N 34.478 39.398 15.216 -4.258 -5.561 1.839 H201 OXN 73 OXN H202 2H20 H 0 0 N N N 33.937 40.653 14.039 -4.852 -6.049 3.454 H202 OXN 74 OXN H221 1H22 H 0 0 N N N 34.607 41.792 16.269 -6.079 -4.076 3.591 H221 OXN 75 OXN H222 2H22 H 0 0 N N N 33.346 42.568 15.241 -5.470 -3.599 1.978 H222 OXN 76 OXN H231 1H23 H 0 0 N N N 32.991 43.633 17.291 -7.817 -3.531 1.108 H231 OXN 77 OXN H232 2H23 H 0 0 N N N 31.834 42.256 17.396 -7.645 -2.443 2.517 H232 OXN 78 OXN H251 1H25 H 0 0 N N N 33.826 43.116 20.598 -9.932 -2.613 2.919 H251 OXN 79 OXN H252 2H25 H 0 0 N N N 33.235 43.973 19.909 -10.088 -3.695 1.502 H252 OXN 80 OXN H261 1H26 H 0 0 N N N ? ? ? -11.980 -4.080 3.120 H261 OXN 81 OXN H262 2H26 H 0 0 N N N ? ? ? -10.779 -4.477 4.386 H262 OXN 82 OXN H281 1H28 H 0 0 N N N ? ? ? -11.685 -6.614 4.564 H281 OXN 83 OXN H282 2H28 H 0 0 N N N ? ? ? -12.883 -6.199 3.302 H282 OXN 84 OXN H291 1H29 H 0 0 N N N ? ? ? -12.543 -8.692 3.411 H291 OXN 85 OXN H292 2H29 H 0 0 N N N ? ? ? -10.805 -8.442 3.071 H292 OXN 86 OXN H311 1H31 H 0 0 N N N ? ? ? -11.020 -9.695 1.132 H311 OXN 87 OXN H312 2H31 H 0 0 N N N ? ? ? -12.762 -9.931 1.463 H312 OXN 88 OXN H321 1H32 H 0 0 N N N ? ? ? -13.330 -8.782 -0.689 H321 OXN 89 OXN H322 2H32 H 0 0 N N N ? ? ? -12.252 -10.177 -0.995 H322 OXN 90 OXN H341 1H34 H 0 0 N N N ? ? ? -11.538 -9.212 -2.969 H341 OXN 91 OXN H342 2H34 H 0 0 N N N ? ? ? -12.616 -7.813 -2.681 H342 OXN 92 OXN H351 1H35 H 0 0 N N N ? ? ? -10.714 -7.165 -4.201 H351 OXN 93 OXN H352 2H35 H 0 0 N N N ? ? ? -9.562 -7.650 -2.920 H352 OXN 94 OXN H371 1H37 H 0 0 N N N ? ? ? -8.743 -5.491 -2.819 H371 OXN 95 OXN H372 2H37 H 0 0 N N N ? ? ? -9.884 -4.992 -4.104 H372 OXN 96 OXN H381 1H38 H 0 0 N N N ? ? ? -9.200 -3.008 -2.711 H381 OXN 97 OXN H382 2H38 H 0 0 N N N ? ? ? -9.837 -3.841 -1.262 H382 OXN 98 OXN H401 1H40 H 0 0 N N N ? ? ? -11.360 -2.134 -0.933 H401 OXN 99 OXN H402 2H40 H 0 0 N N N ? ? ? -10.729 -1.285 -2.376 H402 OXN 100 OXN H411 1H41 H 0 0 N N N ? ? ? -12.990 -1.415 -3.444 H411 OXN 101 OXN H412 2H41 H 0 0 N N N ? ? ? -13.097 -0.588 -1.861 H412 OXN 102 OXN H431 1H43 H 0 0 N N N ? ? ? -15.331 -1.155 -1.699 H431 OXN 103 OXN H432 2H43 H 0 0 N N N ? ? ? -15.243 -1.980 -3.284 H432 OXN 104 OXN H441 1H44 H 0 0 N N N ? ? ? -17.137 -2.911 -1.909 H441 OXN 105 OXN H442 2H44 H 0 0 N N N ? ? ? -15.960 -3.351 -0.636 H442 OXN 106 OXN H45 H45 H 0 1 N N N ? ? ? -16.630 -4.929 -2.360 H45 OXN 107 # # 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 OXN C5 C1 SING N N 1 OXN C5 C6 SING N N 2 OXN C5 H51 SING N N 3 OXN C5 H52 SING N N 4 OXN C1 C3 SING N N 5 OXN C1 C4 SING N N 6 OXN C1 C2 SING N N 7 OXN C3 H31 SING N N 8 OXN C3 H32 SING N N 9 OXN C3 H33 SING N N 10 OXN C4 H41 SING N N 11 OXN C4 H42 SING N N 12 OXN C4 H43 SING N N 13 OXN C2 H21 SING N N 14 OXN C2 H22 SING N N 15 OXN C2 H23 SING N N 16 OXN C6 C9 SING N N 17 OXN C6 C8 SING N N 18 OXN C6 C7 SING N N 19 OXN C9 C10 DOUB Y N 20 OXN C9 C14 SING Y N 21 OXN C8 H81 SING N N 22 OXN C8 H82 SING N N 23 OXN C8 H83 SING N N 24 OXN C7 H71 SING N N 25 OXN C7 H72 SING N N 26 OXN C7 H73 SING N N 27 OXN C10 C11 SING Y N 28 OXN C10 H10 SING N N 29 OXN C11 C12 DOUB Y N 30 OXN C11 H11 SING N N 31 OXN C12 C13 SING Y N 32 OXN C12 O15 SING N N 33 OXN C13 C14 DOUB Y N 34 OXN C13 H13 SING N N 35 OXN C14 H14 SING N N 36 OXN O15 C16 SING N N 37 OXN C16 C17 SING N N 38 OXN C16 H161 SING N N 39 OXN C16 H162 SING N N 40 OXN C17 O18 SING N N 41 OXN C17 H171 SING N N 42 OXN C17 H172 SING N N 43 OXN O18 C19 SING N N 44 OXN C19 C20 SING N N 45 OXN C19 H191 SING N N 46 OXN C19 H192 SING N N 47 OXN C20 O21 SING N N 48 OXN C20 H201 SING N N 49 OXN C20 H202 SING N N 50 OXN O21 C22 SING N N 51 OXN C22 C23 SING N N 52 OXN C22 H221 SING N N 53 OXN C22 H222 SING N N 54 OXN C23 O24 SING N N 55 OXN C23 H231 SING N N 56 OXN C23 H232 SING N N 57 OXN O24 C25 SING N N 58 OXN C25 C26 SING N N 59 OXN C25 H251 SING N N 60 OXN C25 H252 SING N N 61 OXN C26 O27 SING N N 62 OXN C26 H261 SING N N 63 OXN C26 H262 SING N N 64 OXN O27 C28 SING N N 65 OXN C28 C29 SING N N 66 OXN C28 H281 SING N N 67 OXN C28 H282 SING N N 68 OXN C29 O30 SING N N 69 OXN C29 H291 SING N N 70 OXN C29 H292 SING N N 71 OXN O30 C31 SING N N 72 OXN C31 C32 SING N N 73 OXN C31 H311 SING N N 74 OXN C31 H312 SING N N 75 OXN C32 O33 SING N N 76 OXN C32 H321 SING N N 77 OXN C32 H322 SING N N 78 OXN O33 C34 SING N N 79 OXN C34 C35 SING N N 80 OXN C34 H341 SING N N 81 OXN C34 H342 SING N N 82 OXN C35 O36 SING N N 83 OXN C35 H351 SING N N 84 OXN C35 H352 SING N N 85 OXN O36 C37 SING N N 86 OXN C37 C38 SING N N 87 OXN C37 H371 SING N N 88 OXN C37 H372 SING N N 89 OXN C38 O39 SING N N 90 OXN C38 H381 SING N N 91 OXN C38 H382 SING N N 92 OXN O39 C40 SING N N 93 OXN C40 C41 SING N N 94 OXN C40 H401 SING N N 95 OXN C40 H402 SING N N 96 OXN C41 O42 SING N N 97 OXN C41 H411 SING N N 98 OXN C41 H412 SING N N 99 OXN O42 C43 SING N N 100 OXN C43 C44 SING N N 101 OXN C43 H431 SING N N 102 OXN C43 H432 SING N N 103 OXN C44 O45 SING N N 104 OXN C44 H441 SING N N 105 OXN C44 H442 SING N N 106 OXN O45 H45 SING N N 107 # # 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 OXN SMILES ACDLabs 10.04 "O(c1ccc(cc1)C(C)(C)CC(C)(C)C)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCO" OXN SMILES_CANONICAL CACTVS 3.341 "CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1" OXN SMILES CACTVS 3.341 "CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1" OXN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO" OXN SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO" OXN InChI InChI 1.03 "InChI=1S/C34H62O11/c1-33(2,3)30-34(4,5)31-6-8-32(9-7-31)45-29-28-44-27-26-43-25-24-42-23-22-41-21-20-40-19-18-39-17-16-38-15-14-37-13-12-36-11-10-35/h6-9,35H,10-30H2,1-5H3" OXN InChIKey InChI 1.03 IVKNZCBNXPYYKL-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 OXN "SYSTEMATIC NAME" ACDLabs 10.04 "29-[4-(1,1,3,3-tetramethylbutyl)phenoxy]-3,6,9,12,15,18,21,24,27-nonaoxanonacosan-1-ol" OXN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]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 OXN "Create component" 2001-05-14 RCSB OXN "Modify descriptor" 2011-06-04 RCSB OXN "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 OXN "ALPHA-[4-(1,1,3,3-TETRAMETHYLBUTYL)PHENYL]-OMEGA-HYDROXYPOLY(OXY-1,2-ETHANEDIYL)" ? ? 2 OXN "TRITON X-100" ? ? ##