data_JDJ # _chem_comp.id JDJ _chem_comp.name "23-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-3,6,9,12,15,18,21-heptaoxatricosan-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H54 O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Anapoe-X-114 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-04 _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 558.744 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JDJ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6MCW _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 JDJ CAA C1 C 0 1 N N N 51.956 27.403 4.413 10.446 3.672 1.021 CAA JDJ 1 JDJ CBI C2 C 0 1 N N N 50.611 26.826 3.978 11.414 2.506 0.816 CBI JDJ 2 JDJ CAB C3 C 0 1 N N N 49.861 27.840 3.116 12.250 2.752 -0.442 CAB JDJ 3 JDJ CAC C4 C 0 1 N N N 50.790 25.513 3.218 12.339 2.391 2.029 CAC JDJ 4 JDJ CAY C5 C 0 1 N N N 49.711 26.619 5.197 10.621 1.207 0.654 CAY JDJ 5 JDJ CBJ C6 C 0 1 N N N 49.520 25.179 5.683 9.807 1.265 -0.640 CBJ JDJ 6 JDJ CAD C7 C 0 1 N N N 50.796 24.610 6.308 9.288 2.688 -0.853 CAD JDJ 7 JDJ CAE C8 C 0 1 N N N 49.035 24.258 4.561 10.694 0.862 -1.819 CAE JDJ 8 JDJ CBH C9 C 0 1 Y N N 48.504 25.312 6.623 8.640 0.315 -0.541 CBH JDJ 9 JDJ CAJ C10 C 0 1 Y N N 48.536 24.695 7.868 7.757 0.195 -1.599 CAJ JDJ 10 JDJ CAH C11 C 0 1 Y N N 47.540 24.974 8.799 6.688 -0.675 -1.511 CAH JDJ 11 JDJ CAI C12 C 0 1 Y N N 47.581 26.325 6.386 8.458 -0.438 0.603 CAI JDJ 12 JDJ CAG C13 C 0 1 Y N N 46.580 26.596 7.308 7.391 -1.310 0.696 CAG JDJ 13 JDJ CBG C14 C 0 1 Y N N 46.564 25.928 8.526 6.500 -1.428 -0.361 CBG JDJ 14 JDJ OBF O1 O 0 1 N N N 45.552 26.193 9.397 5.449 -2.285 -0.273 OBF JDJ 15 JDJ CAX C15 C 0 1 N N N 45.751 25.636 10.700 4.572 -2.354 -1.400 CAX JDJ 16 JDJ CAW C16 C 0 1 N N N 44.913 26.411 11.720 3.458 -3.364 -1.117 CAW JDJ 17 JDJ OBE O2 O 0 1 N N N 44.919 25.728 12.977 2.649 -2.892 -0.038 OBE JDJ 18 JDJ CAV C17 C 0 1 N N N 43.588 25.424 13.404 1.573 -3.766 0.308 CAV JDJ 19 JDJ CAU C18 C 0 1 N N N 42.963 26.667 14.042 0.779 -3.163 1.469 CAU JDJ 20 JDJ OBD O3 O 0 1 N N N 41.585 26.431 14.351 0.158 -1.950 1.042 OBD JDJ 21 JDJ CAT C19 C 0 1 N N N 41.079 27.552 15.081 -0.613 -1.303 2.056 CAT JDJ 22 JDJ CAS C20 C 0 1 N N N 39.577 27.714 14.833 -1.228 -0.021 1.490 CAS JDJ 23 JDJ OBC O4 O 0 1 N N N 38.841 27.029 15.851 -2.162 -0.356 0.462 OBC JDJ 24 JDJ CAR C21 C 0 1 N N N 37.745 27.821 16.317 -2.797 0.776 -0.137 CAR JDJ 25 JDJ CAQ C22 C 0 1 N N N 36.574 26.903 16.679 -3.771 0.302 -1.218 CAQ JDJ 26 JDJ OBB O5 O 0 1 N N N 35.577 27.646 17.388 -4.826 -0.448 -0.613 OBB JDJ 27 JDJ CAP C23 C 0 1 N N N 34.387 26.868 17.542 -5.795 -0.940 -1.540 CAP JDJ 28 JDJ CAO C24 C 0 1 N N N 33.174 27.716 17.151 -6.872 -1.723 -0.786 CAO JDJ 29 JDJ OBA O6 O 0 1 N N N 33.131 28.901 17.952 -7.589 -0.837 0.076 OBA JDJ 30 JDJ CAN C25 C 0 1 N N N 32.120 29.795 17.477 -8.623 -1.472 0.831 CAN JDJ 31 JDJ CAM C26 C 0 1 N N N 32.213 29.903 15.953 -9.320 -0.434 1.714 CAM JDJ 32 JDJ OAZ O7 O 0 1 N N N 31.126 30.687 15.452 -9.987 0.523 0.889 OAZ JDJ 33 JDJ CAL C27 C 0 1 N N N 31.021 30.503 14.038 -10.673 1.542 1.618 CAL JDJ 34 JDJ CAK C28 C 0 1 N N N 29.610 30.025 13.687 -11.347 2.505 0.639 CAK JDJ 35 JDJ OAF O8 O 0 1 N N N 29.622 28.614 13.458 -12.363 1.811 -0.088 OAF JDJ 36 JDJ H1 H1 H 0 1 N N N 52.488 26.666 5.033 9.543 3.313 1.515 H1 JDJ 37 JDJ H2 H2 H 0 1 N N N 52.559 27.638 3.523 10.920 4.433 1.640 H2 JDJ 38 JDJ H3 H3 H 0 1 N N N 51.790 28.321 4.996 10.184 4.102 0.054 H3 JDJ 39 JDJ H4 H4 H 0 1 N N N 49.740 28.779 3.676 13.140 3.325 -0.180 H4 JDJ 40 JDJ H5 H5 H 0 1 N N N 50.432 28.033 2.196 12.548 1.797 -0.873 H5 JDJ 41 JDJ H6 H6 H 0 1 N N N 48.871 27.438 2.855 11.659 3.310 -1.168 H6 JDJ 42 JDJ H7 H7 H 0 1 N N N 51.331 24.794 3.850 11.744 2.215 2.925 H7 JDJ 43 JDJ H8 H8 H 0 1 N N N 49.803 25.103 2.958 13.029 1.560 1.882 H8 JDJ 44 JDJ H9 H9 H 0 1 N N N 51.365 25.697 2.298 12.904 3.316 2.144 H9 JDJ 45 JDJ H10 H10 H 0 1 N N N 50.141 27.196 6.029 11.310 0.363 0.613 H10 JDJ 46 JDJ H11 H11 H 0 1 N N N 48.717 27.020 4.948 9.948 1.085 1.503 H11 JDJ 47 JDJ H12 H12 H 0 1 N N N 51.139 25.276 7.113 10.101 3.321 -1.211 H12 JDJ 48 JDJ H13 H13 H 0 1 N N N 50.588 23.612 6.722 8.486 2.676 -1.590 H13 JDJ 49 JDJ H14 H14 H 0 1 N N N 51.578 24.532 5.538 8.910 3.083 0.090 H14 JDJ 50 JDJ H15 H15 H 0 1 N N N 48.911 23.237 4.952 11.379 0.075 -1.506 H15 JDJ 51 JDJ H16 H16 H 0 1 N N N 48.071 24.623 4.178 10.070 0.498 -2.635 H16 JDJ 52 JDJ H17 H17 H 0 1 N N N 49.774 24.252 3.747 11.264 1.728 -2.156 H17 JDJ 53 JDJ H18 H18 H 0 1 N N N 49.329 24.003 8.111 7.904 0.782 -2.493 H18 JDJ 54 JDJ H19 H19 H 0 1 N N N 47.524 24.446 9.741 5.998 -0.768 -2.337 H19 JDJ 55 JDJ H20 H20 H 0 1 N N N 47.644 26.905 5.477 9.152 -0.346 1.426 H20 JDJ 56 JDJ H21 H21 H 0 1 N N N 45.816 27.324 7.079 7.249 -1.899 1.590 H21 JDJ 57 JDJ H22 H22 H 0 1 N N N 45.442 24.580 10.698 4.135 -1.372 -1.581 H22 JDJ 58 JDJ H23 H23 H 0 1 N N N 46.815 25.707 10.970 5.134 -2.670 -2.279 H23 JDJ 59 JDJ H24 H24 H 0 1 N N N 45.337 27.418 11.850 2.841 -3.483 -2.008 H24 JDJ 60 JDJ H25 H25 H 0 1 N N N 43.879 26.493 11.355 3.897 -4.325 -0.849 H25 JDJ 61 JDJ H26 H26 H 0 1 N N N 42.986 25.114 12.537 0.917 -3.894 -0.553 H26 JDJ 62 JDJ H27 H27 H 0 1 N N N 43.616 24.608 14.141 1.974 -4.735 0.606 H27 JDJ 63 JDJ H28 H28 H 0 1 N N N 43.505 26.911 14.968 0.014 -3.869 1.791 H28 JDJ 64 JDJ H29 H29 H 0 1 N N N 43.038 27.511 13.340 1.453 -2.954 2.300 H29 JDJ 65 JDJ H30 H30 H 0 1 N N N 41.254 27.394 16.155 -1.407 -1.970 2.391 H30 JDJ 66 JDJ H31 H31 H 0 1 N N N 41.601 28.463 14.754 0.032 -1.054 2.899 H31 JDJ 67 JDJ H32 H32 H 0 1 N N N 39.317 28.783 14.851 -1.741 0.518 2.286 H32 JDJ 68 JDJ H33 H33 H 0 1 N N N 39.321 27.291 13.850 -0.440 0.608 1.075 H33 JDJ 69 JDJ H34 H34 H 0 1 N N N 38.055 28.389 17.206 -3.343 1.332 0.626 H34 JDJ 70 JDJ H35 H35 H 0 1 N N N 37.434 28.519 15.526 -2.042 1.421 -0.586 H35 JDJ 71 JDJ H36 H36 H 0 1 N N N 36.136 26.490 15.759 -4.189 1.166 -1.734 H36 JDJ 72 JDJ H37 H37 H 0 1 N N N 36.937 26.081 17.313 -3.241 -0.328 -1.933 H37 JDJ 73 JDJ H38 H38 H 0 1 N N N 34.290 26.549 18.590 -6.255 -0.102 -2.063 H38 JDJ 74 JDJ H39 H39 H 0 1 N N N 34.441 25.982 16.892 -5.308 -1.595 -2.262 H39 JDJ 75 JDJ H40 H40 H 0 1 N N N 33.251 27.995 16.090 -7.562 -2.172 -1.500 H40 JDJ 76 JDJ H41 H41 H 0 1 N N N 32.255 27.134 17.311 -6.402 -2.507 -0.192 H41 JDJ 77 JDJ H42 H42 H 0 1 N N N 32.268 30.789 17.925 -9.349 -1.916 0.151 H42 JDJ 78 JDJ H43 H43 H 0 1 N N N 31.128 29.410 17.758 -8.189 -2.250 1.459 H43 JDJ 79 JDJ H44 H44 H 0 1 N N N 32.169 28.896 15.513 -10.048 -0.932 2.354 H44 JDJ 80 JDJ H45 H45 H 0 1 N N N 33.165 30.382 15.679 -8.579 0.073 2.332 H45 JDJ 81 JDJ H46 H46 H 0 1 N N N 31.754 29.751 13.711 -11.430 1.085 2.257 H46 JDJ 82 JDJ H47 H47 H 0 1 N N N 31.222 31.457 13.529 -9.961 2.090 2.235 H47 JDJ 83 JDJ H48 H48 H 0 1 N N N 29.265 30.540 12.778 -11.795 3.330 1.191 H48 JDJ 84 JDJ H49 H49 H 0 1 N N N 28.929 30.254 14.519 -10.604 2.894 -0.057 H49 JDJ 85 JDJ C1 C29 C 0 1 N N N ? ? ? -13.058 2.624 -1.036 C1 JDJ 86 JDJ C2 C30 C 0 1 N N N ? ? ? -14.116 1.783 -1.752 C2 JDJ 87 JDJ O1 O9 O 0 1 N N N ? ? ? -15.108 1.365 -0.812 O1 JDJ 88 JDJ H50 H50 H 0 1 N N N ? ? ? -13.542 3.453 -0.518 H50 JDJ 89 JDJ H51 H51 H 0 1 N N N ? ? ? -12.350 3.016 -1.766 H51 JDJ 90 JDJ H52 H52 H 0 1 N N N ? ? ? -14.585 2.378 -2.535 H52 JDJ 91 JDJ H53 H53 H 0 1 N N N ? ? ? -13.644 0.906 -2.195 H53 JDJ 92 JDJ H54 H54 H 0 1 N N N ? ? ? -15.813 0.826 -1.197 H54 JDJ 93 # # 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 JDJ CAB CBI SING N N 1 JDJ CAC CBI SING N N 2 JDJ CBI CAA SING N N 3 JDJ CBI CAY SING N N 4 JDJ CAE CBJ SING N N 5 JDJ CAY CBJ SING N N 6 JDJ CBJ CAD SING N N 7 JDJ CBJ CBH SING N N 8 JDJ CAI CBH DOUB Y N 9 JDJ CAI CAG SING Y N 10 JDJ CBH CAJ SING Y N 11 JDJ CAG CBG DOUB Y N 12 JDJ CAJ CAH DOUB Y N 13 JDJ CBG CAH SING Y N 14 JDJ CBG OBF SING N N 15 JDJ OBF CAX SING N N 16 JDJ CAX CAW SING N N 17 JDJ CAW OBE SING N N 18 JDJ OBE CAV SING N N 19 JDJ CAV CAU SING N N 20 JDJ OAF CAK SING N N 21 JDJ CAK CAL SING N N 22 JDJ CAL OAZ SING N N 23 JDJ CAU OBD SING N N 24 JDJ OBD CAT SING N N 25 JDJ CAS CAT SING N N 26 JDJ CAS OBC SING N N 27 JDJ OAZ CAM SING N N 28 JDJ OBC CAR SING N N 29 JDJ CAM CAN SING N N 30 JDJ CAR CAQ SING N N 31 JDJ CAQ OBB SING N N 32 JDJ CAO CAP SING N N 33 JDJ CAO OBA SING N N 34 JDJ OBB CAP SING N N 35 JDJ CAN OBA SING N N 36 JDJ CAA H1 SING N N 37 JDJ CAA H2 SING N N 38 JDJ CAA H3 SING N N 39 JDJ CAB H4 SING N N 40 JDJ CAB H5 SING N N 41 JDJ CAB H6 SING N N 42 JDJ CAC H7 SING N N 43 JDJ CAC H8 SING N N 44 JDJ CAC H9 SING N N 45 JDJ CAY H10 SING N N 46 JDJ CAY H11 SING N N 47 JDJ CAD H12 SING N N 48 JDJ CAD H13 SING N N 49 JDJ CAD H14 SING N N 50 JDJ CAE H15 SING N N 51 JDJ CAE H16 SING N N 52 JDJ CAE H17 SING N N 53 JDJ CAJ H18 SING N N 54 JDJ CAH H19 SING N N 55 JDJ CAI H20 SING N N 56 JDJ CAG H21 SING N N 57 JDJ CAX H22 SING N N 58 JDJ CAX H23 SING N N 59 JDJ CAW H24 SING N N 60 JDJ CAW H25 SING N N 61 JDJ CAV H26 SING N N 62 JDJ CAV H27 SING N N 63 JDJ CAU H28 SING N N 64 JDJ CAU H29 SING N N 65 JDJ CAT H30 SING N N 66 JDJ CAT H31 SING N N 67 JDJ CAS H32 SING N N 68 JDJ CAS H33 SING N N 69 JDJ CAR H34 SING N N 70 JDJ CAR H35 SING N N 71 JDJ CAQ H36 SING N N 72 JDJ CAQ H37 SING N N 73 JDJ CAP H38 SING N N 74 JDJ CAP H39 SING N N 75 JDJ CAO H40 SING N N 76 JDJ CAO H41 SING N N 77 JDJ CAN H42 SING N N 78 JDJ CAN H43 SING N N 79 JDJ CAM H44 SING N N 80 JDJ CAM H45 SING N N 81 JDJ CAL H46 SING N N 82 JDJ CAL H47 SING N N 83 JDJ CAK H48 SING N N 84 JDJ CAK H49 SING N N 85 JDJ OAF C1 SING N N 86 JDJ C1 C2 SING N N 87 JDJ C2 O1 SING N N 88 JDJ C1 H50 SING N N 89 JDJ C1 H51 SING N N 90 JDJ C2 H52 SING N N 91 JDJ C2 H53 SING N N 92 JDJ O1 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 JDJ SMILES ACDLabs 12.01 "CC(CC(C)(c1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCO)C)(C)C" JDJ InChI InChI 1.03 "InChI=1S/C30H54O9/c1-29(2,3)26-30(4,5)27-6-8-28(9-7-27)39-25-24-38-23-22-37-21-20-36-19-18-35-17-16-34-15-14-33-13-12-32-11-10-31/h6-9,31H,10-26H2,1-5H3" JDJ InChIKey InChI 1.03 OJLRAIOADFIRJN-UHFFFAOYSA-N JDJ SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCOCCO)cc1" JDJ SMILES CACTVS 3.385 "CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCOCCO)cc1" JDJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCO" JDJ SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCO" # # 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 JDJ "SYSTEMATIC NAME" ACDLabs 12.01 "23-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-3,6,9,12,15,18,21-heptaoxatricosan-1-ol" JDJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[2-[2-[2-[2-[2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]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 JDJ "Create component" 2018-09-04 RCSB JDJ "Initial release" 2019-07-10 RCSB JDJ "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id JDJ _pdbx_chem_comp_synonyms.name Anapoe-X-114 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##