data_12P # _chem_comp.id 12P _chem_comp.name "DODECAETHYLENE GLYCOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H50 O13" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "POLYETHYLENE GLYCOL PEG400" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-06-15 _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 546.646 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 12P _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 ? _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 12P O37 O37 O 0 1 N N N -0.275 -0.326 0.525 0.857 0.253 15.371 O37 12P 1 12P C36 C36 C 0 1 N N N -0.390 0.568 -0.550 1.476 -0.759 14.576 C36 12P 2 12P C35 C35 C 0 1 N N N -0.526 -0.320 -1.772 0.424 -1.422 13.685 C35 12P 3 12P O34 O34 O 0 1 N N N 0.739 -0.789 -2.215 -0.164 -0.440 12.831 O34 12P 4 12P C33 C33 C 0 1 N N N 0.667 -1.510 -3.461 -1.133 -1.118 12.028 C33 12P 5 12P C32 C32 C 0 1 N N N 0.852 -0.592 -4.674 -1.805 -0.117 11.086 C32 12P 6 12P O31 O31 O 0 1 N N N 1.669 -1.254 -5.644 -0.818 0.476 10.241 O31 12P 7 12P C30 C30 C 0 1 N N N 1.113 -1.189 -6.961 -1.504 1.396 9.388 C30 12P 8 12P C29 C29 C 0 1 N N N 2.248 -1.119 -7.990 -0.499 2.071 8.453 C29 12P 9 12P O28 O28 O 0 1 N N N 2.152 -2.193 -8.943 0.151 1.079 7.657 O28 12P 10 12P C27 C27 C 0 1 N N N 3.251 -2.145 -9.856 1.072 1.768 6.809 C27 12P 11 12P C26 C26 C 0 1 N N N 2.692 -2.072 -11.260 1.806 0.757 5.925 C26 12P 12 12P O25 O25 O 0 1 N N N 3.644 -2.591 -12.190 0.859 0.049 5.123 O25 12P 13 12P C24 C24 C 0 1 N N N 3.413 -2.290 -13.553 1.602 -0.874 4.325 C24 12P 14 12P C23 C23 C 0 1 N N N 3.701 -3.485 -14.459 0.641 -1.669 3.438 C23 12P 15 12P O22 O22 O 0 1 N N N 4.560 -2.971 -15.467 -0.073 -0.772 2.587 O22 12P 16 12P C21 C21 C 0 1 N N N 5.482 -3.923 -16.049 -0.949 -1.570 1.788 C21 12P 17 12P C20 C20 C 0 1 N N N 4.984 -4.430 -17.421 -1.749 -0.666 0.848 C20 12P 18 12P O19 O19 O 0 1 N N N 5.608 -3.862 -18.574 -0.851 0.052 0.000 O19 12P 19 12P C18 C18 C 0 1 N N N 5.254 -4.587 -19.760 -1.654 0.874 -0.848 C18 12P 20 12P C17 C17 C 0 1 N N N 6.441 -4.824 -20.673 -0.750 1.674 -1.788 C17 12P 21 12P O16 O16 O 0 1 N N N 6.138 -4.447 -22.019 0.020 0.775 -2.587 O16 12P 22 12P C15 C15 C 0 1 N N N 6.679 -5.293 -23.066 0.840 1.578 -3.438 C15 12P 23 12P C14 C14 C 0 1 N N N 7.174 -4.537 -24.300 1.696 0.672 -4.325 C14 12P 24 12P O13 O13 O 0 1 N N N 7.148 -5.459 -25.401 0.846 -0.153 -5.123 O13 12P 25 12P C12 C12 C 0 1 N N N 7.780 -4.968 -26.606 1.700 -0.972 -5.925 C12 12P 26 12P C11 C11 C 0 1 N N N 8.151 -6.098 -27.520 0.848 -1.885 -6.809 C11 12P 27 12P O10 O10 O 0 1 N N N 8.282 -5.681 -28.856 0.018 -1.089 -7.657 O10 12P 28 12P C9 C9 C 0 1 N N N 8.336 -6.844 -29.684 -0.748 -1.995 -8.453 C9 12P 29 12P C8 C8 C 0 1 N N N 8.273 -6.512 -31.184 -1.663 -1.202 -9.388 C8 12P 30 12P O7 O7 O 0 1 N N N 7.843 -7.623 -31.990 -0.870 -0.373 -10.241 O7 12P 31 12P C6 C6 C 0 1 N N N 6.439 -7.683 -32.313 -1.777 0.337 -11.086 C6 12P 32 12P C5 C5 C 0 1 N N N 5.726 -8.749 -31.480 -0.988 1.248 -12.028 C5 12P 33 12P O4 O4 O 0 1 N N N 5.195 -9.765 -32.331 -0.110 0.457 -12.831 O4 12P 34 12P C3 C3 C 0 1 N N N 5.232 -11.099 -31.810 0.594 1.360 -13.685 C3 12P 35 12P C2 C2 C 0 1 N N N 5.798 -12.041 -32.883 1.557 0.573 -14.576 C2 12P 36 12P O1 O1 O 0 1 N N N 5.311 -13.374 -32.780 0.819 -0.356 -15.371 O1 12P 37 12P H37 H37 H 0 1 N N N -0.190 0.230 1.290 1.552 0.645 15.916 H37 12P 38 12P H361 1H36 H 0 0 N N N 0.441 1.308 -0.616 1.926 -1.508 15.228 H361 12P 39 12P H362 2H36 H 0 0 N N N -1.212 1.313 -0.436 2.249 -0.309 13.952 H362 12P 40 12P H351 1H35 H 0 0 N N N -1.081 0.194 -2.591 -0.348 -1.872 14.309 H351 12P 41 12P H352 2H35 H 0 0 N N N -1.233 -1.163 -1.588 0.897 -2.195 13.079 H352 12P 42 12P H331 1H33 H 0 0 N N N -0.282 -2.091 -3.536 -1.886 -1.572 12.673 H331 12P 43 12P H332 2H33 H 0 0 N N N 1.394 -2.355 -3.480 -0.640 -1.894 11.443 H332 12P 44 12P H321 1H32 H 0 0 N N N 1.257 0.408 -4.391 -2.297 0.658 11.671 H321 12P 45 12P H322 2H32 H 0 0 N N N -0.121 -0.253 -5.100 -2.544 -0.634 10.474 H322 12P 46 12P H301 1H30 H 0 0 N N N 0.390 -0.348 -7.073 -2.000 2.153 9.996 H301 12P 47 12P H302 2H30 H 0 0 N N N 0.410 -2.030 -7.164 -2.246 0.860 8.798 H302 12P 48 12P H291 1H29 H 0 0 N N N 3.248 -1.096 -7.497 0.243 2.608 9.043 H291 12P 49 12P H292 2H29 H 0 0 N N N 2.284 -0.125 -8.494 -1.022 2.772 7.803 H292 12P 50 12P H271 1H27 H 0 0 N N N 3.962 -2.993 -9.719 1.794 2.308 7.420 H271 12P 51 12P H272 2H27 H 0 0 N N N 3.962 -1.316 -9.632 0.528 2.473 6.180 H272 12P 52 12P H261 1H26 H 0 0 N N N 2.365 -1.040 -11.527 2.349 0.052 6.554 H261 12P 53 12P H262 2H26 H 0 0 N N N 1.704 -2.582 -11.344 2.508 1.283 5.278 H262 12P 54 12P H241 1H24 H 0 0 N N N 3.991 -1.391 -13.873 2.147 -1.558 4.975 H241 12P 55 12P H242 2H24 H 0 0 N N N 2.380 -1.901 -13.712 2.307 -0.327 3.699 H242 12P 56 12P H231 1H23 H 0 0 N N N 2.787 -3.987 -14.853 -0.063 -2.216 4.065 H231 12P 57 12P H232 2H23 H 0 0 N N N 4.110 -4.373 -13.923 1.208 -2.373 2.829 H232 12P 58 12P H211 1H21 H 0 0 N N N 5.688 -4.769 -15.352 -1.633 -2.118 2.435 H211 12P 59 12P H212 2H21 H 0 0 N N N 6.512 -3.502 -16.120 -0.361 -2.276 1.200 H212 12P 60 12P H201 1H20 H 0 0 N N N 3.879 -4.301 -17.490 -2.336 0.039 1.436 H201 12P 61 12P H202 2H20 H 0 0 N N N 5.062 -5.542 -17.461 -2.416 -1.275 0.239 H202 12P 62 12P H181 1H18 H 0 0 N N N 4.423 -4.082 -20.306 -2.243 1.560 -0.239 H181 12P 63 12P H182 2H18 H 0 0 N N N 4.745 -5.546 -19.507 -2.323 0.245 -1.436 H182 12P 64 12P H171 1H17 H 0 0 N N N 6.802 -5.877 -20.613 -0.081 2.303 -1.200 H171 12P 65 12P H172 2H17 H 0 0 N N N 7.356 -4.309 -20.298 -1.363 2.301 -2.435 H172 12P 66 12P H151 1H15 H 0 0 N N N 5.936 -6.071 -23.359 1.489 2.208 -2.829 H151 12P 67 12P H152 2H15 H 0 0 N N N 7.488 -5.944 -22.660 0.207 2.207 -4.065 H152 12P 68 12P H141 1H14 H 0 0 N N N 8.172 -4.063 -24.151 2.329 0.043 -3.699 H141 12P 69 12P H142 2H14 H 0 0 N N N 6.600 -3.602 -24.499 2.321 1.285 -4.975 H142 12P 70 12P H121 1H12 H 0 0 N N N 8.659 -4.322 -26.375 2.333 -1.579 -5.278 H121 12P 71 12P H122 2H12 H 0 0 N N N 7.145 -4.212 -27.124 2.325 -0.338 -6.554 H122 12P 72 12P H111 1H11 H 0 0 N N N 7.429 -6.942 -27.430 0.223 -2.519 -6.180 H111 12P 73 12P H112 2H11 H 0 0 N N N 9.074 -6.615 -27.167 1.499 -2.510 -7.420 H112 12P 74 12P H91 1H9 H 0 1 N N N 7.540 -7.572 -29.402 -1.353 -2.627 -7.803 H91 12P 75 12P H92 2H9 H 0 1 N N N 9.235 -7.460 -29.449 -0.076 -2.618 -9.043 H92 12P 76 12P H81 1H8 H 0 1 N N N 9.250 -6.114 -31.544 -2.335 -0.579 -8.798 H81 12P 77 12P H82 2H8 H 0 1 N N N 7.633 -5.617 -31.366 -2.248 -1.893 -9.996 H82 12P 78 12P H61 1H6 H 0 1 N N N 6.276 -7.838 -33.405 -2.447 0.940 -10.474 H61 12P 79 12P H62 2H6 H 0 1 N N N 5.951 -6.686 -32.208 -2.361 -0.373 -11.671 H62 12P 80 12P H51 1H5 H 0 1 N N N 4.944 -8.307 -30.820 -0.405 1.958 -11.443 H51 12P 81 12P H52 2H5 H 0 1 N N N 6.389 -9.172 -30.689 -1.680 1.790 -12.673 H52 12P 82 12P H31 1H3 H 0 1 N N N 4.238 -11.435 -31.432 1.157 2.069 -13.079 H31 12P 83 12P H32 2H3 H 0 1 N N N 5.794 -11.164 -30.849 -0.117 1.901 -14.309 H32 12P 84 12P H21 1H2 H 0 1 N N N 6.913 -12.026 -32.874 2.270 0.032 -13.952 H21 12P 85 12P H22 2H2 H 0 1 N N N 5.616 -11.632 -33.904 2.095 1.262 -15.228 H22 12P 86 12P HO1 HO1 H 0 1 N N N 5.661 -13.957 -33.444 1.462 -0.830 -15.916 HO1 12P 87 # # 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 12P O37 C36 SING N N 1 12P O37 H37 SING N N 2 12P C36 C35 SING N N 3 12P C36 H361 SING N N 4 12P C36 H362 SING N N 5 12P C35 O34 SING N N 6 12P C35 H351 SING N N 7 12P C35 H352 SING N N 8 12P O34 C33 SING N N 9 12P C33 C32 SING N N 10 12P C33 H331 SING N N 11 12P C33 H332 SING N N 12 12P C32 O31 SING N N 13 12P C32 H321 SING N N 14 12P C32 H322 SING N N 15 12P O31 C30 SING N N 16 12P C30 C29 SING N N 17 12P C30 H301 SING N N 18 12P C30 H302 SING N N 19 12P C29 O28 SING N N 20 12P C29 H291 SING N N 21 12P C29 H292 SING N N 22 12P O28 C27 SING N N 23 12P C27 C26 SING N N 24 12P C27 H271 SING N N 25 12P C27 H272 SING N N 26 12P C26 O25 SING N N 27 12P C26 H261 SING N N 28 12P C26 H262 SING N N 29 12P O25 C24 SING N N 30 12P C24 C23 SING N N 31 12P C24 H241 SING N N 32 12P C24 H242 SING N N 33 12P C23 O22 SING N N 34 12P C23 H231 SING N N 35 12P C23 H232 SING N N 36 12P O22 C21 SING N N 37 12P C21 C20 SING N N 38 12P C21 H211 SING N N 39 12P C21 H212 SING N N 40 12P C20 O19 SING N N 41 12P C20 H201 SING N N 42 12P C20 H202 SING N N 43 12P O19 C18 SING N N 44 12P C18 C17 SING N N 45 12P C18 H181 SING N N 46 12P C18 H182 SING N N 47 12P C17 O16 SING N N 48 12P C17 H171 SING N N 49 12P C17 H172 SING N N 50 12P O16 C15 SING N N 51 12P C15 C14 SING N N 52 12P C15 H151 SING N N 53 12P C15 H152 SING N N 54 12P C14 O13 SING N N 55 12P C14 H141 SING N N 56 12P C14 H142 SING N N 57 12P O13 C12 SING N N 58 12P C12 C11 SING N N 59 12P C12 H121 SING N N 60 12P C12 H122 SING N N 61 12P C11 O10 SING N N 62 12P C11 H111 SING N N 63 12P C11 H112 SING N N 64 12P O10 C9 SING N N 65 12P C9 C8 SING N N 66 12P C9 H91 SING N N 67 12P C9 H92 SING N N 68 12P C8 O7 SING N N 69 12P C8 H81 SING N N 70 12P C8 H82 SING N N 71 12P O7 C6 SING N N 72 12P C6 C5 SING N N 73 12P C6 H61 SING N N 74 12P C6 H62 SING N N 75 12P C5 O4 SING N N 76 12P C5 H51 SING N N 77 12P C5 H52 SING N N 78 12P O4 C3 SING N N 79 12P C3 C2 SING N N 80 12P C3 H31 SING N N 81 12P C3 H32 SING N N 82 12P C2 O1 SING N N 83 12P C2 H21 SING N N 84 12P C2 H22 SING N N 85 12P O1 HO1 SING N N 86 # # 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 12P SMILES ACDLabs 10.04 "O(CCOCCOCCOCCOCCO)CCOCCOCCOCCOCCOCCOCCO" 12P SMILES_CANONICAL CACTVS 3.341 OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO 12P SMILES CACTVS 3.341 OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO 12P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O" 12P SMILES "OpenEye OEToolkits" 1.5.0 "C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O" 12P InChI InChI 1.03 "InChI=1S/C24H50O13/c25-1-3-27-5-7-29-9-11-31-13-15-33-17-19-35-21-23-37-24-22-36-20-18-34-16-14-32-12-10-30-8-6-28-4-2-26/h25-26H,1-24H2" 12P InChIKey InChI 1.03 WRZXKWFJEFFURH-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 12P "SYSTEMATIC NAME" ACDLabs 10.04 "3,6,9,12,15,18,21,24,27,30,33-undecaoxapentatriacontane-1,35-diol" 12P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)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 12P "Create component" 2004-06-15 RCSB 12P "Modify descriptor" 2011-06-04 RCSB 12P "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 12P _pdbx_chem_comp_synonyms.name "POLYETHYLENE GLYCOL PEG400" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##