data_TRT
# 
_chem_comp.id                                    TRT 
_chem_comp.name                                  "FRAGMENT OF TRITON X-100" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H36 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         1-{2-[2-(2-METHOXYETHOXY)ETHOXY]ETHOXY}-4-(1,1,3,3-TETRAMETHYLBUTYL)BENZENE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-06-27 
_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                        352.508 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TRT 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1OIZ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
TRT C25  C25  C 0 1 N N N 40.141 -16.269 49.733 3.871  -0.409 -7.228 C25  TRT 1  
TRT O24  O24  O 0 1 N N N 40.050 -15.280 50.766 2.444  -0.348 -7.205 O24  TRT 2  
TRT C23  C23  C 0 1 N N N 38.791 -15.312 51.445 2.093  0.969  -6.778 C23  TRT 3  
TRT C22  C22  C 0 1 N N N 38.008 -14.044 51.132 0.570  1.102  -6.732 C22  TRT 4  
TRT O21  O21  O 0 1 N N N 38.017 -13.808 49.725 0.036  0.146  -5.813 O21  TRT 5  
TRT C20  C20  C 0 1 N N N 37.895 -12.422 49.413 -1.382 0.320  -5.814 C20  TRT 6  
TRT C19  C19  C 0 1 N N N 37.597 -12.276 47.925 -2.018 -0.678 -4.845 C19  TRT 7  
TRT O18  O18  O 0 1 N N N 38.741 -11.775 47.233 -1.512 -0.452 -3.528 O18  TRT 8  
TRT C17  C17  C 0 1 N N N 38.517 -11.584 45.834 -2.141 -1.410 -2.675 C17  TRT 9  
TRT C16  C16  C 0 1 N N N 37.857 -10.228 45.628 -1.640 -1.223 -1.241 C16  TRT 10 
TRT O15  O15  O 0 1 N N N 38.122 -9.728  44.322 -1.960 0.095  -0.794 O15  TRT 11 
TRT C12  C12  C 0 1 Y N N 37.869 -8.415  44.049 -1.493 0.203  0.477  C12  TRT 12 
TRT C13  C13  C 0 1 Y N N 36.925 -7.720  44.805 -1.659 1.387  1.181  C13  TRT 13 
TRT C14  C14  C 0 1 Y N N 36.675 -6.379  44.533 -1.184 1.493  2.473  C14  TRT 14 
TRT C11  C11  C 0 1 Y N N 38.552 -7.777  43.018 -0.854 -0.872 1.076  C11  TRT 15 
TRT C10  C10  C 0 1 Y N N 38.296 -6.435  42.745 -0.375 -0.759 2.367  C10  TRT 16 
TRT C9   C9   C 0 1 Y N N 37.363 -5.720  43.505 -0.543 0.421  3.066  C9   TRT 17 
TRT C6   C6   C 0 1 N N N 37.076 -4.265  43.208 -0.025 0.540  4.476  C6   TRT 18 
TRT C8   C8   C 0 1 N N N 35.579 -4.180  42.942 1.001  1.672  4.549  C8   TRT 19 
TRT C7   C7   C 0 1 N N N 37.788 -3.876  41.916 -1.188 0.845  5.422  C7   TRT 20 
TRT C5   C5   C 0 1 N N N 37.397 -3.284  44.355 0.636  -0.775 4.889  C5   TRT 21 
TRT C1   C1   C 0 1 N N N 38.795 -3.174  44.994 1.419  -0.567 6.187  C1   TRT 22 
TRT C2   C2   C 0 1 N N N 39.289 -4.490  45.600 0.577  0.257  7.164  C2   TRT 23 
TRT C4   C4   C 0 1 N N N 38.705 -2.164  46.132 1.740  -1.925 6.813  C4   TRT 24 
TRT C3   C3   C 0 1 N N N 39.859 -2.666  44.039 2.722  0.175  5.884  C3   TRT 25 
TRT H251 1H25 H 0 0 N N N 39.130 -16.568 49.421 4.187  -1.402 -7.549 H251 TRT 26 
TRT H252 2H25 H 0 0 N N N 40.682 -15.850 48.871 4.255  0.336  -7.923 H252 TRT 27 
TRT H253 3H25 H 0 0 N N N 40.682 -17.148 50.114 4.259  -0.210 -6.229 H253 TRT 28 
TRT H231 1H23 H 0 0 N N N 38.217 -16.188 51.110 2.504  1.151  -5.785 H231 TRT 29 
TRT H232 2H23 H 0 0 N N N 38.963 -15.376 52.530 2.500  1.698  -7.479 H232 TRT 30 
TRT H221 1H22 H 0 0 N N N 36.970 -14.161 51.477 0.302  2.107  -6.407 H221 TRT 31 
TRT H222 2H22 H 0 0 N N N 38.474 -13.191 51.647 0.159  0.920  -7.725 H222 TRT 32 
TRT H201 1H20 H 0 0 N N N 37.074 -11.982 49.999 -1.624 1.335  -5.501 H201 TRT 33 
TRT H202 2H20 H 0 0 N N N 38.832 -11.900 49.659 -1.768 0.148  -6.819 H202 TRT 34 
TRT H191 1H19 H 0 0 N N N 37.326 -13.259 47.512 -3.100 -0.546 -4.847 H191 TRT 35 
TRT H192 2H19 H 0 0 N N N 36.765 -11.568 47.797 -1.776 -1.693 -5.159 H192 TRT 36 
TRT H171 1H17 H 0 0 N N N 39.477 -11.614 45.298 -3.221 -1.269 -2.703 H171 TRT 37 
TRT H172 2H17 H 0 0 N N N 37.866 -12.381 45.446 -1.897 -2.416 -3.016 H172 TRT 38 
TRT H161 1H16 H 0 0 N N N 36.770 -10.333 45.760 -2.120 -1.953 -0.590 H161 TRT 39 
TRT H162 2H16 H 0 0 N N N 38.267 -9.522  46.365 -0.560 -1.364 -1.212 H162 TRT 40 
TRT H13  H13  H 0 1 N N N 36.400 -8.212  45.585 -2.160 2.225  0.718  H13  TRT 41 
TRT H14  H14  H 0 1 N N N 35.957 -5.850  45.109 -1.313 2.415  3.021  H14  TRT 42 
TRT H11  H11  H 0 1 N N N 39.266 -8.311  42.442 -0.723 -1.795 0.530  H11  TRT 43 
TRT H10  H10  H 0 1 N N N 38.813 -5.951  41.954 0.126  -1.594 2.831  H10  TRT 44 
TRT H8C1 1H8C H 0 0 N N N 35.161 -5.195  42.868 1.934  1.347  4.089  H8C1 TRT 45 
TRT H8C2 2H8C H 0 0 N N N 35.090 -3.642  43.767 0.619  2.544  4.017  H8C2 TRT 46 
TRT H8C3 3H8C H 0 0 N N N 35.404 -3.642  41.999 1.181  1.933  5.592  H8C3 TRT 47 
TRT H7C1 1H7C H 0 0 N N N 38.087 -4.785  41.374 -1.465 -0.060 5.962  H7C1 TRT 48 
TRT H7C2 2H7C H 0 0 N N N 37.109 -3.281  41.288 -0.886 1.614  6.134  H7C2 TRT 49 
TRT H7C3 3H7C H 0 0 N N N 38.682 -3.281  42.155 -2.042 1.200  4.846  H7C3 TRT 50 
TRT H5C1 1H5C H 0 0 N N N 37.158 -2.281  43.972 -0.130 -1.534 5.045  H5C1 TRT 51 
TRT H5C2 2H5C H 0 0 N N N 36.808 -3.709  45.181 1.317  -1.102 4.103  H5C2 TRT 52 
TRT H2C1 1H2C H 0 0 N N N 38.426 -5.110  45.885 1.007  0.186  8.163  H2C1 TRT 53 
TRT H2C2 2H2C H 0 0 N N N 39.898 -5.029  44.859 0.568  1.299  6.845  H2C2 TRT 54 
TRT H2C3 3H2C H 0 0 N N N 39.898 -4.277  46.491 -0.442 -0.127 7.179  H2C3 TRT 55 
TRT H4C1 1H4C H 0 0 N N N 37.648 -1.961  46.360 0.818  -2.489 6.951  H4C1 TRT 56 
TRT H4C2 2H4C H 0 0 N N N 39.201 -2.572  47.025 2.409  -2.479 6.154  H4C2 TRT 57 
TRT H4C3 3H4C H 0 0 N N N 39.201 -1.229  45.832 2.223  -1.776 7.778  H4C3 TRT 58 
TRT H3C1 1H3C H 0 0 N N N 40.375 -3.520  43.576 2.524  1.245  5.822  H3C1 TRT 59 
TRT H3C2 2H3C H 0 0 N N N 39.387 -2.055  43.256 3.442  -0.014 6.679  H3C2 TRT 60 
TRT H3C3 3H3C H 0 0 N N N 40.587 -2.055  44.593 3.127  -0.174 4.934  H3C3 TRT 61 
# 
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 
TRT C25 O24  SING N N 1  
TRT C25 H251 SING N N 2  
TRT C25 H252 SING N N 3  
TRT C25 H253 SING N N 4  
TRT O24 C23  SING N N 5  
TRT C23 C22  SING N N 6  
TRT C23 H231 SING N N 7  
TRT C23 H232 SING N N 8  
TRT C22 O21  SING N N 9  
TRT C22 H221 SING N N 10 
TRT C22 H222 SING N N 11 
TRT O21 C20  SING N N 12 
TRT C20 C19  SING N N 13 
TRT C20 H201 SING N N 14 
TRT C20 H202 SING N N 15 
TRT C19 O18  SING N N 16 
TRT C19 H191 SING N N 17 
TRT C19 H192 SING N N 18 
TRT O18 C17  SING N N 19 
TRT C17 C16  SING N N 20 
TRT C17 H171 SING N N 21 
TRT C17 H172 SING N N 22 
TRT C16 O15  SING N N 23 
TRT C16 H161 SING N N 24 
TRT C16 H162 SING N N 25 
TRT O15 C12  SING N N 26 
TRT C12 C13  DOUB Y N 27 
TRT C12 C11  SING Y N 28 
TRT C13 C14  SING Y N 29 
TRT C13 H13  SING N N 30 
TRT C14 C9   DOUB Y N 31 
TRT C14 H14  SING N N 32 
TRT C11 C10  DOUB Y N 33 
TRT C11 H11  SING N N 34 
TRT C10 C9   SING Y N 35 
TRT C10 H10  SING N N 36 
TRT C9  C6   SING N N 37 
TRT C6  C8   SING N N 38 
TRT C6  C7   SING N N 39 
TRT C6  C5   SING N N 40 
TRT C8  H8C1 SING N N 41 
TRT C8  H8C2 SING N N 42 
TRT C8  H8C3 SING N N 43 
TRT C7  H7C1 SING N N 44 
TRT C7  H7C2 SING N N 45 
TRT C7  H7C3 SING N N 46 
TRT C5  C1   SING N N 47 
TRT C5  H5C1 SING N N 48 
TRT C5  H5C2 SING N N 49 
TRT C1  C2   SING N N 50 
TRT C1  C4   SING N N 51 
TRT C1  C3   SING N N 52 
TRT C2  H2C1 SING N N 53 
TRT C2  H2C2 SING N N 54 
TRT C2  H2C3 SING N N 55 
TRT C4  H4C1 SING N N 56 
TRT C4  H4C2 SING N N 57 
TRT C4  H4C3 SING N N 58 
TRT C3  H3C1 SING N N 59 
TRT C3  H3C2 SING N N 60 
TRT C3  H3C3 SING N N 61 
# 
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 
TRT SMILES           ACDLabs              10.04 O(c1ccc(cc1)C(C)(C)CC(C)(C)C)CCOCCOCCOC                                                                     
TRT InChI            InChI                1.02b InChI=1/C21H36O4/c1-20(2,3)17-21(4,5)18-7-9-19(10-8-18)25-16-15-24-14-13-23-12-11-22-6/h7-10H,11-17H2,1-6H3 
TRT InChIKey         InChI                1.02b HEUDUECKTWTQQR-UHFFFAOYAS                                                                                   
TRT SMILES_CANONICAL CACTVS               3.341 COCCOCCOCCOc1ccc(cc1)C(C)(C)CC(C)(C)C                                                                       
TRT SMILES           CACTVS               3.341 COCCOCCOCCOc1ccc(cc1)C(C)(C)CC(C)(C)C                                                                       
TRT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCOCCOC                                                                       
TRT SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCOCCOC                                                                       
# 
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 
TRT "SYSTEMATIC NAME" ACDLabs              10.04 1-{2-[2-(2-methoxyethoxy)ethoxy]ethoxy}-4-(1,1,3,3-tetramethylbutyl)benzene   
TRT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-(2,4,4-trimethylpentan-2-yl)benzene 
# 
