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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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                1.02b IVKNZCBNXPYYKL-UHFFFAOYAF                                                                                                                                                  
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                                                                                                                  
# 
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 
# 
