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 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 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 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" TRT InChI InChI 1.03 "InChI=1S/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 1.03 HEUDUECKTWTQQR-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 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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site TRT "Create component" 2003-06-27 EBI TRT "Modify descriptor" 2011-06-04 RCSB TRT "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id TRT _pdbx_chem_comp_synonyms.name "1-{2-[2-(2-METHOXYETHOXY)ETHOXY]ETHOXY}-4-(1,1,3,3-TETRAMETHYLBUTYL)BENZENE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##