data_8TU # _chem_comp.id 8TU _chem_comp.name "(6R,8S,9S)-8-(hydroxymethyl)-6,11,11-tris(oxidanyl)-9-propyl-dodecanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H32 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-20 _chem_comp.pdbx_modified_date 2018-09-14 _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 320.422 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8TU _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 5YDD _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 8TU C2 C1 C 0 1 N N N 4.196 7.789 -9.582 -6.917 -0.103 -0.263 C2 8TU 1 8TU C12 C2 C 0 1 N N N 0.790 9.781 -15.149 1.763 2.198 0.312 C12 8TU 2 8TU C22 C3 C 0 1 N N N -2.825 9.468 -14.952 6.742 1.326 -0.495 C22 8TU 3 8TU O1 O1 O 0 1 N N N 3.540 6.720 -9.535 -8.113 0.073 0.321 O1 8TU 4 8TU O3 O2 O 0 1 N N N 5.425 7.872 -9.808 -6.851 -0.570 -1.376 O3 8TU 5 8TU C4 C4 C 0 1 N N N 3.425 9.089 -9.281 -5.657 0.289 0.466 C4 8TU 6 8TU C5 C5 C 0 1 N N N 3.939 10.325 -10.056 -4.444 -0.013 -0.415 C5 8TU 7 8TU C6 C6 C 0 1 N N N 2.730 11.208 -10.505 -3.165 0.385 0.325 C6 8TU 8 8TU C7 C7 C 0 1 N N N 2.168 10.659 -11.820 -1.951 0.083 -0.556 C7 8TU 9 8TU C8 C8 C 0 1 N N R 0.707 11.047 -12.120 -0.672 0.481 0.184 C8 8TU 10 8TU O9 O3 O 0 1 N N N 0.679 12.225 -12.935 -0.515 -0.344 1.340 O9 8TU 11 8TU C10 C9 C 0 1 N N N -0.195 9.966 -12.822 0.532 0.296 -0.742 C10 8TU 12 8TU C11 C10 C 0 1 N N S 0.401 9.023 -13.896 1.809 0.702 -0.005 C11 8TU 13 8TU O13 O4 O 0 1 N N N 2.064 9.325 -15.394 0.733 2.450 1.270 O13 8TU 14 8TU C14 C11 C 0 1 N N S -0.439 7.708 -14.215 3.023 0.405 -0.887 C14 8TU 15 8TU C15 C12 C 0 1 N N N 0.513 6.475 -14.232 3.167 -1.108 -1.064 C15 8TU 16 8TU C16 C13 C 0 1 N N N 0.938 5.876 -12.875 2.879 -1.807 0.266 C16 8TU 17 8TU C17 C14 C 0 1 N N N 1.938 6.729 -12.122 3.767 -1.210 1.359 C17 8TU 18 8TU O19 O5 O 0 1 N N N -0.151 5.620 -11.988 1.505 -1.622 0.613 O19 8TU 19 8TU O18 O6 O 0 1 N N N 1.563 4.643 -13.127 3.154 -3.204 0.139 O18 8TU 20 8TU C20 C15 C 0 1 N N N -1.138 7.616 -15.612 4.285 0.962 -0.224 C20 8TU 21 8TU C21 C16 C 0 1 N N N -2.102 8.724 -16.090 5.481 0.768 -1.158 C21 8TU 22 8TU H1 H1 H 0 1 N N N 0.784 10.867 -14.974 2.723 2.513 0.720 H1 8TU 23 8TU H2 H2 H 0 1 N N N 0.115 9.541 -15.984 1.554 2.756 -0.600 H2 8TU 24 8TU H3 H3 H 0 1 N N N -3.488 10.236 -15.378 6.923 0.799 0.442 H3 8TU 25 8TU H4 H4 H 0 1 N N N -3.421 8.752 -14.367 7.594 1.187 -1.160 H4 8TU 26 8TU H5 H5 H 0 1 N N N -2.082 9.947 -14.298 6.607 2.388 -0.294 H5 8TU 27 8TU H6 H6 H 0 1 N N N 4.120 5.985 -9.697 -8.892 -0.193 -0.186 H6 8TU 28 8TU H7 H7 H 0 1 N N N 3.508 9.298 -8.204 -5.686 1.355 0.693 H7 8TU 29 8TU H8 H8 H 0 1 N N N 2.368 8.932 -9.544 -5.583 -0.278 1.393 H8 8TU 30 8TU H9 H9 H 0 1 N N N 4.498 9.993 -10.943 -4.415 -1.078 -0.643 H9 8TU 31 8TU H10 H10 H 0 1 N N N 4.601 10.915 -9.405 -4.518 0.555 -1.343 H10 8TU 32 8TU H11 H11 H 0 1 N N N 3.066 12.245 -10.653 -3.193 1.451 0.552 H11 8TU 33 8TU H12 H12 H 0 1 N N N 1.948 11.183 -9.731 -3.091 -0.183 1.253 H12 8TU 34 8TU H13 H13 H 0 1 N N N 2.228 9.561 -11.784 -1.923 -0.982 -0.784 H13 8TU 35 8TU H14 H14 H 0 1 N N N 2.796 11.034 -12.642 -2.025 0.651 -1.484 H14 8TU 36 8TU H15 H15 H 0 1 N N N 0.230 11.280 -11.156 -0.739 1.525 0.489 H15 8TU 37 8TU H16 H16 H 0 1 N N N 1.217 12.899 -12.536 -0.449 -1.289 1.143 H16 8TU 38 8TU H17 H17 H 0 1 N N N -1.021 10.509 -13.303 0.602 -0.749 -1.043 H17 8TU 39 8TU H18 H18 H 0 1 N N N -0.595 9.323 -12.024 0.409 0.922 -1.627 H18 8TU 40 8TU H19 H19 H 0 1 N N N 1.345 8.656 -13.467 1.888 0.136 0.924 H19 8TU 41 8TU H20 H20 H 0 1 N N N 2.407 9.746 -16.174 0.646 3.381 1.519 H20 8TU 42 8TU H21 H21 H 0 1 N N N -1.193 7.571 -13.426 2.888 0.874 -1.862 H21 8TU 43 8TU H22 H22 H 0 1 N N N 0.008 5.679 -14.799 2.460 -1.454 -1.818 H22 8TU 44 8TU H23 H23 H 0 1 N N N 1.430 6.776 -14.760 4.183 -1.342 -1.385 H23 8TU 45 8TU H24 H24 H 0 1 N N N 2.193 6.241 -11.170 3.430 -0.199 1.588 H24 8TU 46 8TU H25 H25 H 0 1 N N N 2.848 6.848 -12.728 3.703 -1.826 2.256 H25 8TU 47 8TU H26 H26 H 0 1 N N N 1.499 7.718 -11.922 4.800 -1.179 1.012 H26 8TU 48 8TU H27 H27 H 0 1 N N N 0.180 5.254 -11.176 0.884 -1.977 -0.036 H27 8TU 49 8TU H28 H28 H 0 1 N N N 1.835 4.252 -12.305 2.993 -3.711 0.946 H28 8TU 50 8TU H29 H29 H 0 1 N N N -1.713 6.678 -15.614 4.150 2.025 -0.023 H29 8TU 51 8TU H30 H30 H 0 1 N N N -0.335 7.555 -16.361 4.466 0.436 0.713 H30 8TU 52 8TU H31 H31 H 0 1 N N N -1.523 9.459 -16.669 5.299 1.295 -2.095 H31 8TU 53 8TU H32 H32 H 0 1 N N N -2.862 8.263 -16.738 5.615 -0.295 -1.359 H32 8TU 54 # 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 8TU C21 C20 SING N N 1 8TU C21 C22 SING N N 2 8TU C20 C14 SING N N 3 8TU O13 C12 SING N N 4 8TU C12 C11 SING N N 5 8TU C15 C14 SING N N 6 8TU C15 C16 SING N N 7 8TU C14 C11 SING N N 8 8TU C11 C10 SING N N 9 8TU O18 C16 SING N N 10 8TU O9 C8 SING N N 11 8TU C16 C17 SING N N 12 8TU C16 O19 SING N N 13 8TU C10 C8 SING N N 14 8TU C8 C7 SING N N 15 8TU C7 C6 SING N N 16 8TU C6 C5 SING N N 17 8TU C5 C4 SING N N 18 8TU O3 C2 DOUB N N 19 8TU C2 O1 SING N N 20 8TU C2 C4 SING N N 21 8TU C12 H1 SING N N 22 8TU C12 H2 SING N N 23 8TU C22 H3 SING N N 24 8TU C22 H4 SING N N 25 8TU C22 H5 SING N N 26 8TU O1 H6 SING N N 27 8TU C4 H7 SING N N 28 8TU C4 H8 SING N N 29 8TU C5 H9 SING N N 30 8TU C5 H10 SING N N 31 8TU C6 H11 SING N N 32 8TU C6 H12 SING N N 33 8TU C7 H13 SING N N 34 8TU C7 H14 SING N N 35 8TU C8 H15 SING N N 36 8TU O9 H16 SING N N 37 8TU C10 H17 SING N N 38 8TU C10 H18 SING N N 39 8TU C11 H19 SING N N 40 8TU O13 H20 SING N N 41 8TU C14 H21 SING N N 42 8TU C15 H22 SING N N 43 8TU C15 H23 SING N N 44 8TU C17 H24 SING N N 45 8TU C17 H25 SING N N 46 8TU C17 H26 SING N N 47 8TU O19 H27 SING N N 48 8TU O18 H28 SING N N 49 8TU C20 H29 SING N N 50 8TU C20 H30 SING N N 51 8TU C21 H31 SING N N 52 8TU C21 H32 SING N N 53 # 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 8TU InChI InChI 1.03 "InChI=1S/C16H32O6/c1-3-6-12(10-16(2,21)22)13(11-17)9-14(18)7-4-5-8-15(19)20/h12-14,17-18,21-22H,3-11H2,1-2H3,(H,19,20)/t12-,13+,14+/m0/s1" 8TU InChIKey InChI 1.03 XPIGONIHXZGSPX-BFHYXJOUSA-N 8TU SMILES_CANONICAL CACTVS 3.385 "CCC[C@@H](CC(C)(O)O)[C@@H](CO)C[C@H](O)CCCCC(O)=O" 8TU SMILES CACTVS 3.385 "CCC[CH](CC(C)(O)O)[CH](CO)C[CH](O)CCCCC(O)=O" 8TU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC[C@@H](CC(C)(O)O)[C@H](C[C@@H](CCCCC(=O)O)O)CO" 8TU SMILES "OpenEye OEToolkits" 2.0.6 "CCCC(CC(C)(O)O)C(CC(CCCCC(=O)O)O)CO" # 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 8TU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(6~{R},8~{S},9~{S})-8-(hydroxymethyl)-6,11,11-tris(oxidanyl)-9-propyl-dodecanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8TU "Create component" 2017-09-20 PDBJ 8TU "Modify atom id" 2017-09-22 PDBJ 8TU "Initial release" 2018-09-19 RCSB #