data_EGC
# 
_chem_comp.id                                    EGC 
_chem_comp.name                                  2-(2-{2-[2-(2-{2-[2-(2-{2-[4-(1,1,3,3-TETRAMETHYL-BUTYL)-PHENOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H58 O10" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "TRITON X-100" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-08-02 
_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                        602.797 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EGC 
_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        1JP3 
_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 
EGC O1   O1   O 0 1 N N N 45.724 29.500 55.144 -6.261 2.570  2.777   O1   EGC 1   
EGC C2   C2   C 0 1 N N N 45.865 30.378 56.245 -5.118 3.366  2.489   C2   EGC 2   
EGC C3   C3   C 0 1 N N N 45.862 31.817 55.768 -3.904 2.750  3.158   C3   EGC 3   
EGC O4   O4   O 0 1 N N N 44.605 32.425 56.079 -3.728 1.428  2.671   O4   EGC 4   
EGC C5   C5   C 0 1 N N N 44.496 33.743 55.536 -2.599 0.799  3.266   C5   EGC 5   
EGC C6   C6   C 0 1 N N N 43.531 33.747 54.354 -2.477 -0.613 2.726   C6   EGC 6   
EGC O7   O7   O 0 1 N N N 43.372 35.086 53.853 -2.331 -0.558 1.314   O7   EGC 7   
EGC C8   C8   C 0 1 N N N 44.616 35.653 53.396 -2.212 -1.859 0.752   C8   EGC 8   
EGC C9   C9   C 0 1 N N N 44.651 35.684 51.874 -2.084 -1.737 -0.754  C9   EGC 9   
EGC O10  O10  O 0 1 N N N 44.679 37.041 51.414 -3.251 -1.111 -1.270  O10  EGC 10  
EGC C11  C11  C 0 1 N N N 45.464 37.193 50.223 -3.185 -0.970 -2.684  C11  EGC 11  
EGC C12  C12  C 0 1 N N N 46.615 38.163 50.475 -4.464 -0.320 -3.176  C12  EGC 12  
EGC C14  C14  C 0 1 N N N ?      ?      ?      -6.796 -0.590 -3.280  C14  EGC 13  
EGC C15  C15  C 0 1 N N N ?      ?      ?      -7.928 -1.531 -2.915  C15  EGC 14  
EGC C17  C17  C 0 1 N N N ?      ?      ?      -8.999 -2.580 -1.105  C17  EGC 15  
EGC C18  C18  C 0 1 N N N ?      ?      ?      -8.958 -2.743 0.402   C18  EGC 16  
EGC C20  C20  C 0 1 N N N ?      ?      ?      -7.615 -3.484 2.183   C20  EGC 17  
EGC C21  C21  C 0 1 N N N ?      ?      ?      -6.274 -4.109 2.515   C21  EGC 18  
EGC C23  C23  C 0 1 N N N ?      ?      ?      -4.942 -6.012 2.157   C23  EGC 19  
EGC C24  C24  C 0 1 N N N ?      ?      ?      -4.914 -7.366 1.474   C24  EGC 20  
EGC C26  C26  C 0 1 N N N ?      ?      ?      -5.062 -8.423 -0.620  C26  EGC 21  
EGC C27  C27  C 0 1 N N N ?      ?      ?      -5.267 -8.165 -2.100  C27  EGC 22  
EGC C29  C29  C 0 1 Y N N ?      ?      ?      -4.543 -6.482 -3.617  C29  EGC 23  
EGC C30  C30  C 0 1 Y N N ?      ?      ?      -3.919 -5.241 -3.743  C30  EGC 24  
EGC C31  C31  C 0 1 Y N N ?      ?      ?      -4.230 -4.410 -4.820  C31  EGC 25  
EGC C32  C32  C 0 1 Y N N ?      ?      ?      -5.154 -4.851 -5.731  C32  EGC 26  
EGC C33  C33  C 0 1 Y N N ?      ?      ?      -5.788 -6.063 -5.644  C33  EGC 27  
EGC C34  C34  C 0 1 Y N N ?      ?      ?      -5.477 -6.893 -4.568  C34  EGC 28  
EGC C35  C35  C 0 1 N N N ?      ?      ?      -5.497 -3.934 -6.922  C35  EGC 29  
EGC C36  C36  C 0 1 N N N ?      ?      ?      -6.059 -2.615 -6.316  C36  EGC 30  
EGC C37  C37  C 0 1 N N N ?      ?      ?      -6.618 -4.483 -7.828  C37  EGC 31  
EGC C38  C38  C 0 1 N N N ?      ?      ?      -4.239 -3.542 -7.779  C38  EGC 32  
EGC C39  C39  C 0 1 N N N ?      ?      ?      -3.301 -4.611 -8.431  C39  EGC 33  
EGC C40  C40  C 0 1 N N N ?      ?      ?      -2.134 -3.844 -9.101  C40  EGC 34  
EGC C41  C41  C 0 1 N N N ?      ?      ?      -4.015 -5.396 -9.548  C41  EGC 35  
EGC C42  C42  C 0 1 N N N ?      ?      ?      -2.692 -5.600 -7.430  C42  EGC 36  
EGC O13  O13  O 0 1 N N N ?      ?      ?      -5.566 -1.152 -2.840  O13  EGC 37  
EGC O16  O16  O 0 1 N N N ?      ?      ?      -7.939 -1.720 -1.507  O16  EGC 38  
EGC O19  O19  O 0 1 N N N ?      ?      ?      -7.717 -3.327 0.772   O19  EGC 39  
EGC O22  O22  O 0 1 N N N ?      ?      ?      -6.192 -5.386 1.896   O22  EGC 40  
EGC O25  O25  O 0 1 N N N ?      ?      ?      -5.101 -7.184 0.077   O25  EGC 41  
EGC O28  O28  O 0 1 N N N ?      ?      ?      -4.238 -7.294 -2.567  O28  EGC 42  
EGC H1   H1   H 0 1 N N N 45.692 30.003 54.339 -6.023 1.653  2.563   H1   EGC 43  
EGC H21  1H2  H 0 1 N N N 45.027 30.225 56.941 -4.993 3.403  1.403   H21  EGC 44  
EGC H22  2H2  H 0 1 N N N 46.818 30.169 56.753 -5.297 4.374  2.874   H22  EGC 45  
EGC H31A 1H3  H 0 0 N N N 46.670 32.370 56.270 -4.036 2.699  4.244   H31A EGC 46  
EGC H32  2H3  H 0 1 N N N 46.019 31.841 54.680 -3.004 3.325  2.923   H32  EGC 47  
EGC H51  1H5  H 0 1 N N N 44.120 34.425 56.313 -1.712 1.392  3.025   H51  EGC 48  
EGC H52  2H5  H 0 1 N N N 45.487 34.073 55.192 -2.748 0.783  4.350   H52  EGC 49  
EGC H61  1H6  H 0 1 N N N 43.932 33.105 53.555 -3.371 -1.201 2.954   H61  EGC 50  
EGC H62  2H6  H 0 1 N N N 42.553 33.366 54.685 -1.594 -1.107 3.143   H62  EGC 51  
EGC H81  1H8  H 0 1 N N N 44.710 36.679 53.782 -1.328 -2.338 1.185   H81  EGC 52  
EGC H82  2H8  H 0 1 N N N 45.449 35.035 53.762 -3.107 -2.430 1.015   H82  EGC 53  
EGC H91  1H9  H 0 1 N N N 45.552 35.161 51.520 -1.989 -2.721 -1.224  H91  EGC 54  
EGC H92  2H9  H 0 1 N N N 43.752 35.187 51.481 -1.220 -1.120 -1.017  H92  EGC 55  
EGC H111 1H11 H 0 0 N N N 45.872 36.214 49.929 -2.312 -0.356 -2.925  H111 EGC 56  
EGC H112 2H11 H 0 0 N N N 44.827 37.590 49.419 -3.068 -1.966 -3.122  H112 EGC 57  
EGC H121 1H12 H 0 0 N N N 47.019 39.092 50.904 -4.450 -0.195 -4.263  H121 EGC 58  
EGC H122 2H12 H 0 0 N N N 47.594 38.440 50.893 -4.609 0.651  -2.695  H122 EGC 59  
EGC H141 1H14 H 0 0 N N N ?      ?      ?      -6.919 0.382  -2.793  H141 EGC 60  
EGC H142 2H14 H 0 0 N N N ?      ?      ?      -6.744 -0.456 -4.364  H142 EGC 61  
EGC H151 1H15 H 0 0 N N N ?      ?      ?      -7.797 -2.508 -3.390  H151 EGC 62  
EGC H152 2H15 H 0 0 N N N ?      ?      ?      -8.891 -1.104 -3.211  H152 EGC 63  
EGC H171 1H17 H 0 0 N N N ?      ?      ?      -9.943 -2.131 -1.428  H171 EGC 64  
EGC H172 2H17 H 0 0 N N N ?      ?      ?      -8.862 -3.546 -1.598  H172 EGC 65  
EGC H181 1H18 H 0 0 N N N ?      ?      ?      -9.761 -3.400 0.750   H181 EGC 66  
EGC H182 2H18 H 0 0 N N N ?      ?      ?      -9.039 -1.769 0.895   H182 EGC 67  
EGC H201 1H20 H 0 0 N N N ?      ?      ?      -7.715 -2.496 2.643   H201 EGC 68  
EGC H202 2H20 H 0 0 N N N ?      ?      ?      -8.432 -4.130 2.516   H202 EGC 69  
EGC H211 1H21 H 0 0 N N N ?      ?      ?      -6.159 -4.246 3.595   H211 EGC 70  
EGC H212 2H21 H 0 0 N N N ?      ?      ?      -5.457 -3.490 2.132   H212 EGC 71  
EGC H231 1H23 H 0 0 N N N ?      ?      ?      -4.149 -5.361 1.776   H231 EGC 72  
EGC H232 2H23 H 0 0 N N N ?      ?      ?      -4.836 -6.128 3.240   H232 EGC 73  
EGC H241 1H24 H 0 0 N N N ?      ?      ?      -5.717 -8.011 1.844   H241 EGC 74  
EGC H242 2H24 H 0 0 N N N ?      ?      ?      -3.948 -7.853 1.629   H242 EGC 75  
EGC H261 1H26 H 0 0 N N N ?      ?      ?      -4.090 -8.890 -0.431  H261 EGC 76  
EGC H262 2H26 H 0 0 N N N ?      ?      ?      -5.860 -9.061 -0.229  H262 EGC 77  
EGC H271 1H27 H 0 0 N N N ?      ?      ?      -6.232 -7.684 -2.287  H271 EGC 78  
EGC H272 2H27 H 0 0 N N N ?      ?      ?      -5.205 -9.101 -2.664  H272 EGC 79  
EGC H30  H30  H 0 1 N N N ?      ?      ?      -3.191 -4.915 -3.006  H30  EGC 80  
EGC H31  H31  H 0 1 N N N ?      ?      ?      -3.740 -3.445 -4.909  H31  EGC 81  
EGC H33  H33  H 0 1 N N N ?      ?      ?      -6.517 -6.391 -6.380  H33  EGC 82  
EGC H34  H34  H 0 1 N N N ?      ?      ?      -5.966 -7.860 -4.475  H34  EGC 83  
EGC H361 1H36 H 0 0 N N N ?      ?      ?      -5.309 -2.082 -5.720  H361 EGC 84  
EGC H362 2H36 H 0 0 N N N ?      ?      ?      -6.918 -2.810 -5.662  H362 EGC 85  
EGC H363 3H36 H 0 0 N N N ?      ?      ?      -6.392 -1.928 -7.103  H363 EGC 86  
EGC H371 1H37 H 0 0 N N N ?      ?      ?      -7.572 -4.552 -7.290  H371 EGC 87  
EGC H372 2H37 H 0 0 N N N ?      ?      ?      -6.788 -3.827 -8.689  H372 EGC 88  
EGC H373 3H37 H 0 0 N N N ?      ?      ?      -6.394 -5.485 -8.205  H373 EGC 89  
EGC H381 1H38 H 0 0 N N N ?      ?      ?      -4.588 -2.892 -8.596  H381 EGC 90  
EGC H382 2H38 H 0 0 N N N ?      ?      ?      -3.609 -2.880 -7.169  H382 EGC 91  
EGC H401 1H40 H 0 0 N N N ?      ?      ?      -1.549 -3.286 -8.361  H401 EGC 92  
EGC H402 2H40 H 0 0 N N N ?      ?      ?      -2.506 -3.128 -9.843  H402 EGC 93  
EGC H403 3H40 H 0 0 N N N ?      ?      ?      -1.447 -4.527 -9.614  H403 EGC 94  
EGC H411 1H41 H 0 0 N N N ?      ?      ?      -4.513 -4.722 -10.253 H411 EGC 95  
EGC H412 2H41 H 0 0 N N N ?      ?      ?      -3.300 -5.998 -10.122 H412 EGC 96  
EGC H413 3H41 H 0 0 N N N ?      ?      ?      -4.761 -6.092 -9.161  H413 EGC 97  
EGC H421 1H42 H 0 0 N N N ?      ?      ?      -1.967 -6.259 -7.922  H421 EGC 98  
EGC H422 2H42 H 0 0 N N N ?      ?      ?      -2.159 -5.079 -6.627  H422 EGC 99  
EGC H423 3H42 H 0 0 N N N ?      ?      ?      -3.451 -6.248 -6.984  H423 EGC 100 
# 
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 
EGC O1  C2   SING N N 1   
EGC O1  H1   SING N N 2   
EGC C2  C3   SING N N 3   
EGC C2  H21  SING N N 4   
EGC C2  H22  SING N N 5   
EGC C3  O4   SING N N 6   
EGC C3  H31A SING N N 7   
EGC C3  H32  SING N N 8   
EGC O4  C5   SING N N 9   
EGC C5  C6   SING N N 10  
EGC C5  H51  SING N N 11  
EGC C5  H52  SING N N 12  
EGC C6  O7   SING N N 13  
EGC C6  H61  SING N N 14  
EGC C6  H62  SING N N 15  
EGC O7  C8   SING N N 16  
EGC C8  C9   SING N N 17  
EGC C8  H81  SING N N 18  
EGC C8  H82  SING N N 19  
EGC C9  O10  SING N N 20  
EGC C9  H91  SING N N 21  
EGC C9  H92  SING N N 22  
EGC O10 C11  SING N N 23  
EGC C11 C12  SING N N 24  
EGC C11 H111 SING N N 25  
EGC C11 H112 SING N N 26  
EGC C12 O13  SING N N 27  
EGC C12 H121 SING N N 28  
EGC C12 H122 SING N N 29  
EGC C14 C15  SING N N 30  
EGC C14 O13  SING N N 31  
EGC C14 H141 SING N N 32  
EGC C14 H142 SING N N 33  
EGC C15 O16  SING N N 34  
EGC C15 H151 SING N N 35  
EGC C15 H152 SING N N 36  
EGC C17 C18  SING N N 37  
EGC C17 O16  SING N N 38  
EGC C17 H171 SING N N 39  
EGC C17 H172 SING N N 40  
EGC C18 O19  SING N N 41  
EGC C18 H181 SING N N 42  
EGC C18 H182 SING N N 43  
EGC C20 C21  SING N N 44  
EGC C20 O19  SING N N 45  
EGC C20 H201 SING N N 46  
EGC C20 H202 SING N N 47  
EGC C21 O22  SING N N 48  
EGC C21 H211 SING N N 49  
EGC C21 H212 SING N N 50  
EGC C23 C24  SING N N 51  
EGC C23 O22  SING N N 52  
EGC C23 H231 SING N N 53  
EGC C23 H232 SING N N 54  
EGC C24 O25  SING N N 55  
EGC C24 H241 SING N N 56  
EGC C24 H242 SING N N 57  
EGC C26 C27  SING N N 58  
EGC C26 O25  SING N N 59  
EGC C26 H261 SING N N 60  
EGC C26 H262 SING N N 61  
EGC C27 O28  SING N N 62  
EGC C27 H271 SING N N 63  
EGC C27 H272 SING N N 64  
EGC C29 C30  DOUB Y N 65  
EGC C29 C34  SING Y N 66  
EGC C29 O28  SING N N 67  
EGC C30 C31  SING Y N 68  
EGC C30 H30  SING N N 69  
EGC C31 C32  DOUB Y N 70  
EGC C31 H31  SING N N 71  
EGC C32 C33  SING Y N 72  
EGC C32 C35  SING N N 73  
EGC C33 C34  DOUB Y N 74  
EGC C33 H33  SING N N 75  
EGC C34 H34  SING N N 76  
EGC C35 C36  SING N N 77  
EGC C35 C37  SING N N 78  
EGC C35 C38  SING N N 79  
EGC C36 H361 SING N N 80  
EGC C36 H362 SING N N 81  
EGC C36 H363 SING N N 82  
EGC C37 H371 SING N N 83  
EGC C37 H372 SING N N 84  
EGC C37 H373 SING N N 85  
EGC C38 C39  SING N N 86  
EGC C38 H381 SING N N 87  
EGC C38 H382 SING N N 88  
EGC C39 C40  SING N N 89  
EGC C39 C41  SING N N 90  
EGC C39 C42  SING N N 91  
EGC C40 H401 SING N N 92  
EGC C40 H402 SING N N 93  
EGC C40 H403 SING N N 94  
EGC C41 H411 SING N N 95  
EGC C41 H412 SING N N 96  
EGC C41 H413 SING N N 97  
EGC C42 H421 SING N N 98  
EGC C42 H422 SING N N 99  
EGC C42 H423 SING N N 100 
# 
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 
EGC SMILES           ACDLabs              10.04 O(c1ccc(cc1)C(C)(C)CC(C)(C)C)CCOCCOCCOCCOCCOCCOCCOCCOCCO                                                                                                          
EGC InChI            InChI                1.02b InChI=1/C32H58O10/c1-31(2,3)28-32(4,5)29-6-8-30(9-7-29)42-27-26-41-25-24-40-23-22-39-21-20-38-19-18-37-17-16-36-15-14-35-13-12-34-11-10-33/h6-9,33H,10-28H2,1-5H3 
EGC InChIKey         InChI                1.02b VJYAJQFKKLYARJ-UHFFFAOYAM                                                                                                                                         
EGC SMILES_CANONICAL CACTVS               3.341 CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1                                                                                                            
EGC SMILES           CACTVS               3.341 CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1                                                                                                            
EGC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCOCCO                                                                                                            
EGC SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCOCCO                                                                                                            
# 
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 
EGC "SYSTEMATIC NAME" ACDLabs              10.04 26-[4-(1,1,3,3-tetramethylbutyl)phenoxy]-3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol                                              
EGC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 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]ethanol 
# 
