data_33O # _chem_comp.id 33O _chem_comp.name "3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxaoctatriacontane-1,38-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H54 O14" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Tridecaethyleneglycol _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-06-10 _chem_comp.pdbx_modified_date 2021-03-01 _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 590.699 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 33O _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4TPR _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 33O O19 O1 O 0 1 N N N -30.754 -12.198 -11.656 16.964 0.629 -0.381 O19 33O 1 33O C39 C1 C 0 1 N N N -31.644 -11.297 -11.000 16.101 0.678 -1.519 C39 33O 2 33O C40 C2 C 0 1 N N N -31.795 -11.556 -9.496 15.220 -0.572 -1.545 C40 33O 3 33O O20 O2 O 0 1 N N N -30.601 -11.148 -8.780 14.351 -0.566 -0.411 O20 33O 4 33O C41 C3 C 0 1 N N N -30.830 -10.336 -7.635 13.480 -1.697 -0.340 C41 33O 5 33O C42 C4 C 0 1 N N N -29.516 -10.102 -6.912 12.601 -1.587 0.907 C42 33O 6 33O O21 O3 O 0 1 N N N -28.725 -9.166 -7.640 11.739 -0.454 0.783 O21 33O 7 33O C43 C5 C 0 1 N N N -27.471 -8.896 -6.996 10.870 -0.258 1.901 C43 33O 8 33O C44 C6 C 0 1 N N N -26.759 -7.783 -7.741 9.998 0.976 1.660 C44 33O 9 33O O22 O4 O 0 1 N N N -27.505 -6.581 -7.560 9.134 0.738 0.547 O22 33O 10 33O C45 C7 C 0 1 N N N -28.203 -6.134 -8.715 8.273 1.835 0.235 C45 33O 11 33O C46 C8 C 0 1 N N N -28.863 -4.804 -8.376 7.397 1.471 -0.965 C46 33O 12 33O O23 O5 O 0 1 N N N -27.887 -3.811 -8.050 6.526 0.394 -0.611 O23 33O 13 33O C47 C9 C 0 1 N N N -27.244 -3.209 -9.163 5.661 -0.025 -1.669 C47 33O 14 33O C48 C10 C 0 1 N N N -26.415 -2.047 -8.639 4.779 -1.176 -1.179 C48 33O 15 33O O24 O6 O 0 1 N N N -25.254 -2.588 -8.035 3.912 -0.705 -0.146 O24 33O 16 33O C49 C11 C 0 1 N N N -24.486 -1.619 -7.354 3.041 -1.706 0.383 C49 33O 17 33O C50 C12 C 0 1 N N N -23.323 -2.281 -6.656 2.164 -1.093 1.477 C50 33O 18 33O O25 O7 O 0 1 N N N -22.579 -1.192 -6.130 1.302 -0.109 0.900 O25 33O 19 33O C51 C13 C 0 1 N N N -21.525 -1.629 -5.337 0.436 0.528 1.841 C51 33O 20 33O C52 C14 C 0 1 N N N -20.640 -0.416 -5.095 -0.436 1.556 1.117 C52 33O 21 33O O26 O8 O 0 1 N N N -21.370 0.475 -4.243 -1.302 0.884 0.200 O26 33O 22 33O C53 C15 C 0 1 N N N -20.495 1.225 -3.392 -2.164 1.759 -0.532 C53 33O 23 33O C54 C16 C 0 1 N N N -21.273 2.286 -2.626 -3.041 0.936 -1.477 C54 33O 24 33O O27 O9 O 0 1 N N N -21.965 3.147 -3.539 -3.912 0.100 -0.713 O27 33O 25 33O C55 C17 C 0 1 N N N -22.584 4.260 -2.894 -4.779 -0.715 -1.504 C55 33O 26 33O C56 C18 C 0 1 N N N -21.566 5.265 -2.344 -5.661 -1.562 -0.586 C56 33O 27 33O O28 O10 O 0 1 N N N -22.230 6.499 -2.021 -6.526 -0.709 0.165 O28 33O 28 33O C57 C19 C 0 1 N N N -21.344 7.399 -1.330 -7.397 -1.405 1.059 C57 33O 29 33O C58 C20 C 0 1 N N N -22.096 8.726 -1.134 -8.273 -0.396 1.807 C58 33O 30 33O O29 O11 O 0 1 N N N -23.213 8.545 -0.272 -9.134 0.266 0.879 O29 33O 31 33O C59 C21 C 0 1 N N N -24.294 9.441 -0.560 -9.998 1.234 1.478 C59 33O 32 33O C60 C22 C 0 1 N N N -25.297 9.506 0.582 -10.870 1.877 0.397 C60 33O 33 33O O30 O12 O 0 1 N N N -26.011 8.271 0.751 -11.739 0.890 -0.163 O30 33O 34 33O C61 C23 C 0 1 N N N -27.414 8.386 0.469 -12.601 1.389 -1.188 C61 33O 35 33O C62 C24 C 0 1 N N N -28.224 8.879 1.644 -13.480 0.252 -1.713 C62 33O 36 33O O31 O13 O 0 1 N N N -27.875 10.212 2.016 -14.351 -0.196 -0.672 O31 33O 37 33O C63 C25 C 0 1 N N N -28.934 11.176 2.034 -15.220 -1.262 -1.059 C63 33O 38 33O C64 C26 C 0 1 N N N -28.719 12.114 3.216 -16.101 -1.659 0.127 C64 33O 39 33O O32 O14 O 0 1 N N N -27.454 12.767 3.102 -16.964 -0.571 0.464 O32 33O 40 33O H1 H1 H 0 1 N N N -30.708 -11.982 -12.580 17.553 1.392 -0.301 H1 33O 41 33O H2 H2 H 0 1 N N N -31.265 -10.274 -11.139 15.471 1.566 -1.459 H2 33O 42 33O H3 H3 H 0 1 N N N -32.635 -11.387 -11.468 16.701 0.720 -2.428 H3 33O 43 33O H4 H4 H 0 1 N N N -32.656 -10.986 -9.117 14.625 -0.578 -2.459 H4 33O 44 33O H5 H5 H 0 1 N N N -31.965 -12.630 -9.330 15.850 -1.461 -1.516 H5 33O 45 33O H6 H6 H 0 1 N N N -31.253 -9.370 -7.949 12.849 -1.727 -1.228 H6 33O 46 33O H7 H7 H 0 1 N N N -31.535 -10.844 -6.960 14.074 -2.610 -0.285 H7 33O 47 33O H8 H8 H 0 1 N N N -28.971 -11.054 -6.828 12.000 -2.490 1.010 H8 33O 48 33O H9 H9 H 0 1 N N N -29.718 -9.705 -5.906 13.232 -1.468 1.788 H9 33O 49 33O H10 H10 H 0 1 N N N -26.849 -9.803 -7.007 10.234 -1.134 2.024 H10 33O 50 33O H11 H11 H 0 1 N N N -27.650 -8.587 -5.956 11.466 -0.112 2.802 H11 33O 51 33O H12 H12 H 0 1 N N N -26.701 -8.028 -8.812 9.400 1.177 2.548 H12 33O 52 33O H13 H13 H 0 1 N N N -25.743 -7.656 -7.339 10.635 1.835 1.448 H13 33O 53 33O H14 H14 H 0 1 N N N -28.970 -6.871 -8.997 7.638 2.054 1.094 H14 33O 54 33O H15 H15 H 0 1 N N N -27.499 -6.000 -9.549 8.873 2.712 -0.005 H15 33O 55 33O H16 H16 H 0 1 N N N -29.447 -4.462 -9.243 6.804 2.337 -1.258 H16 33O 56 33O H17 H17 H 0 1 N N N -29.533 -4.945 -7.515 8.031 1.166 -1.798 H17 33O 57 33O H18 H18 H 0 1 N N N -27.996 -2.842 -9.878 5.032 0.810 -1.976 H18 33O 58 33O H19 H19 H 0 1 N N N -26.591 -3.941 -9.661 6.259 -0.361 -2.516 H19 33O 59 33O H20 H20 H 0 1 N N N -26.132 -1.384 -9.470 4.183 -1.554 -2.009 H20 33O 60 33O H21 H21 H 0 1 N N N -26.994 -1.478 -7.897 5.408 -1.975 -0.789 H21 33O 61 33O H22 H22 H 0 1 N N N -24.106 -0.882 -8.076 2.408 -2.096 -0.414 H22 33O 62 33O H23 H23 H 0 1 N N N -25.117 -1.111 -6.610 3.634 -2.517 0.806 H23 33O 63 33O H24 H24 H 0 1 N N N -23.674 -2.941 -5.850 1.562 -1.875 1.941 H24 33O 64 33O H25 H25 H 0 1 N N N -22.718 -2.862 -7.368 2.796 -0.625 2.231 H25 33O 65 33O H26 H26 H 0 1 N N N -21.904 -2.020 -4.381 -0.201 -0.220 2.313 H26 33O 66 33O H27 H27 H 0 1 N N N -20.959 -2.416 -5.856 1.033 1.030 2.603 H27 33O 67 33O H28 H28 H 0 1 N N N -19.704 -0.723 -4.606 -1.033 2.104 1.846 H28 33O 68 33O H29 H29 H 0 1 N N N -20.409 0.079 -6.050 0.201 2.252 0.572 H29 33O 69 33O H30 H30 H 0 1 N N N -20.014 0.542 -2.676 -2.796 2.311 0.163 H30 33O 70 33O H31 H31 H 0 1 N N N -19.725 1.714 -4.006 -1.562 2.459 -1.112 H31 33O 71 33O H32 H32 H 0 1 N N N -20.575 2.883 -2.022 -3.634 1.607 -2.099 H32 33O 72 33O H33 H33 H 0 1 N N N -22.003 1.795 -1.965 -2.408 0.316 -2.113 H33 33O 73 33O H34 H34 H 0 1 N N N -23.229 4.775 -3.622 -5.408 -0.078 -2.126 H34 33O 74 33O H35 H35 H 0 1 N N N -23.197 3.887 -2.060 -4.183 -1.368 -2.140 H35 33O 75 33O H36 H36 H 0 1 N N N -21.098 4.853 -1.438 -6.259 -2.247 -1.187 H36 33O 76 33O H37 H37 H 0 1 N N N -20.792 5.454 -3.102 -5.032 -2.134 0.097 H37 33O 77 33O H38 H38 H 0 1 N N N -21.066 6.977 -0.353 -8.031 -2.086 0.492 H38 33O 78 33O H39 H39 H 0 1 N N N -20.436 7.566 -1.929 -6.804 -1.972 1.776 H39 33O 79 33O H40 H40 H 0 1 N N N -21.414 9.466 -0.691 -8.873 -0.919 2.551 H40 33O 80 33O H41 H41 H 0 1 N N N -22.448 9.090 -2.111 -7.638 0.339 2.302 H41 33O 81 33O H42 H42 H 0 1 N N N -23.885 10.448 -0.732 -10.635 0.746 2.216 H42 33O 82 33O H43 H43 H 0 1 N N N -24.810 9.095 -1.468 -9.400 2.003 1.966 H43 33O 83 33O H44 H44 H 0 1 N N N -24.758 9.734 1.514 -11.466 2.676 0.839 H44 33O 84 33O H45 H45 H 0 1 N N N -26.021 10.307 0.372 -10.234 2.288 -0.386 H45 33O 85 33O H46 H46 H 0 1 N N N -27.545 9.091 -0.365 -13.232 2.178 -0.780 H46 33O 86 33O H47 H47 H 0 1 N N N -27.793 7.396 0.175 -12.000 1.790 -2.005 H47 33O 87 33O H48 H48 H 0 1 N N N -29.290 8.854 1.375 -14.074 0.610 -2.554 H48 33O 88 33O H49 H49 H 0 1 N N N -28.046 8.213 2.502 -12.849 -0.575 -2.040 H49 33O 89 33O H50 H50 H 0 1 N N N -28.926 11.753 1.097 -15.850 -0.935 -1.887 H50 33O 90 33O H51 H51 H 0 1 N N N -29.901 10.662 2.140 -14.625 -2.120 -1.373 H51 33O 91 33O H52 H52 H 0 1 N N N -29.518 12.870 3.231 -16.701 -2.529 -0.141 H52 33O 92 33O H53 H53 H 0 1 N N N -28.746 11.534 4.150 -15.471 -1.901 0.983 H53 33O 93 33O H54 H54 H 0 1 N N N -27.330 13.349 3.843 -17.553 -0.752 1.209 H54 33O 94 # # 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 33O O19 C39 SING N N 1 33O C39 C40 SING N N 2 33O C40 O20 SING N N 3 33O C47 C48 SING N N 4 33O C47 O23 SING N N 5 33O O20 C41 SING N N 6 33O C45 C46 SING N N 7 33O C45 O22 SING N N 8 33O C48 O24 SING N N 9 33O C46 O23 SING N N 10 33O O24 C49 SING N N 11 33O C44 O22 SING N N 12 33O C44 C43 SING N N 13 33O O21 C43 SING N N 14 33O O21 C42 SING N N 15 33O C41 C42 SING N N 16 33O C49 C50 SING N N 17 33O C50 O25 SING N N 18 33O O25 C51 SING N N 19 33O C51 C52 SING N N 20 33O C52 O26 SING N N 21 33O O26 C53 SING N N 22 33O O27 C55 SING N N 23 33O O27 C54 SING N N 24 33O C53 C54 SING N N 25 33O C55 C56 SING N N 26 33O C56 O28 SING N N 27 33O O28 C57 SING N N 28 33O C57 C58 SING N N 29 33O C58 O29 SING N N 30 33O C59 O29 SING N N 31 33O C59 C60 SING N N 32 33O C61 O30 SING N N 33 33O C61 C62 SING N N 34 33O C60 O30 SING N N 35 33O C62 O31 SING N N 36 33O O31 C63 SING N N 37 33O C63 C64 SING N N 38 33O O32 C64 SING N N 39 33O O19 H1 SING N N 40 33O C39 H2 SING N N 41 33O C39 H3 SING N N 42 33O C40 H4 SING N N 43 33O C40 H5 SING N N 44 33O C41 H6 SING N N 45 33O C41 H7 SING N N 46 33O C42 H8 SING N N 47 33O C42 H9 SING N N 48 33O C43 H10 SING N N 49 33O C43 H11 SING N N 50 33O C44 H12 SING N N 51 33O C44 H13 SING N N 52 33O C45 H14 SING N N 53 33O C45 H15 SING N N 54 33O C46 H16 SING N N 55 33O C46 H17 SING N N 56 33O C47 H18 SING N N 57 33O C47 H19 SING N N 58 33O C48 H20 SING N N 59 33O C48 H21 SING N N 60 33O C49 H22 SING N N 61 33O C49 H23 SING N N 62 33O C50 H24 SING N N 63 33O C50 H25 SING N N 64 33O C51 H26 SING N N 65 33O C51 H27 SING N N 66 33O C52 H28 SING N N 67 33O C52 H29 SING N N 68 33O C53 H30 SING N N 69 33O C53 H31 SING N N 70 33O C54 H32 SING N N 71 33O C54 H33 SING N N 72 33O C55 H34 SING N N 73 33O C55 H35 SING N N 74 33O C56 H36 SING N N 75 33O C56 H37 SING N N 76 33O C57 H38 SING N N 77 33O C57 H39 SING N N 78 33O C58 H40 SING N N 79 33O C58 H41 SING N N 80 33O C59 H42 SING N N 81 33O C59 H43 SING N N 82 33O C60 H44 SING N N 83 33O C60 H45 SING N N 84 33O C61 H46 SING N N 85 33O C61 H47 SING N N 86 33O C62 H48 SING N N 87 33O C62 H49 SING N N 88 33O C63 H50 SING N N 89 33O C63 H51 SING N N 90 33O C64 H52 SING N N 91 33O C64 H53 SING N N 92 33O O32 H54 SING N N 93 # # 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 33O SMILES ACDLabs 12.01 "O(CCOCCOCCOCCOCCOCCO)CCOCCOCCOCCOCCOCCOCCO" 33O InChI InChI 1.03 "InChI=1S/C26H54O14/c27-1-3-29-5-7-31-9-11-33-13-15-35-17-19-37-21-23-39-25-26-40-24-22-38-20-18-36-16-14-34-12-10-32-8-6-30-4-2-28/h27-28H,1-26H2" 33O InChIKey InChI 1.03 AKWFJQNBHYVIPY-UHFFFAOYSA-N 33O SMILES_CANONICAL CACTVS 3.385 OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO 33O SMILES CACTVS 3.385 OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO 33O SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O" 33O SMILES "OpenEye OEToolkits" 1.9.2 "C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O" # # 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 33O "SYSTEMATIC NAME" ACDLabs 12.01 "3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxaoctatriacontane-1,38-diol" 33O "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethyloxy)ethoxy]ethoxy]ethoxy]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 33O "Create component" 2014-06-10 RCSB 33O "Modify descriptor" 2014-09-05 RCSB 33O "Initial release" 2015-07-29 RCSB 33O "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 33O _pdbx_chem_comp_synonyms.name Tridecaethyleneglycol _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##