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]-ETHOX Y}-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 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 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 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" EGC InChI InChI 1.03 "InChI=1S/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 1.03 VJYAJQFKKLYARJ-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 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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EGC "Create component" 2001-08-02 RCSB EGC "Modify descriptor" 2011-06-04 RCSB EGC "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id EGC _pdbx_chem_comp_synonyms.name "TRITON X-100" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##