data_8JG # _chem_comp.id 8JG _chem_comp.name "(7alpha,8alpha,10alpha,13alpha)-7,16-dihydroxykauran-18-oic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H32 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-09 _chem_comp.pdbx_modified_date 2017-02-17 _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 336.466 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8JG _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 5UPT _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 8JG C8 C1 C 0 1 N N S 19.169 46.447 42.526 1.440 -0.242 -0.674 C8 8JG 1 8JG C7 C2 C 0 1 N N N 17.652 46.501 42.650 0.806 -1.507 -0.104 C7 8JG 2 8JG C6 C3 C 0 1 N N R 17.083 45.094 42.782 -0.533 -1.724 -0.696 C6 8JG 3 8JG C9 C4 C 0 1 N N R 19.856 47.824 42.782 2.980 -0.261 -0.560 C9 8JG 4 8JG C10 C5 C 0 1 N N N 19.389 48.462 44.108 3.575 -1.378 -1.456 C10 8JG 5 8JG C5 C6 C 0 1 N N N 17.183 42.711 41.968 -2.782 -0.496 -1.047 C5 8JG 6 8JG C4 C7 C 0 1 N N R 17.467 44.180 41.598 -1.422 -0.492 -0.339 C4 8JG 7 8JG O O1 O 0 1 N N N 15.141 41.976 40.934 -4.689 -1.175 0.238 O 8JG 8 8JG C1 C8 C 0 1 N N R 16.537 42.102 40.711 -3.841 -0.062 -0.081 C1 8JG 9 8JG C2 C9 C 0 1 N N R 16.711 43.133 39.603 -3.079 0.365 1.202 C2 8JG 10 8JG C3 C10 C 0 1 N N N 16.564 44.428 40.388 -1.840 -0.637 1.211 C3 8JG 11 8JG C12 C11 C 0 1 N N N 21.345 47.498 42.935 3.544 1.026 -1.009 C12 8JG 12 8JG C17 C12 C 0 1 N N S 18.964 44.286 41.222 -0.782 0.802 -0.654 C17 8JG 13 8JG C16 C13 C 0 1 N N N 19.272 46.446 39.942 0.774 1.130 1.307 C16 8JG 14 8JG C18 C14 C 0 1 N N N 19.259 43.515 39.906 -1.623 1.937 -0.114 C18 8JG 15 8JG O2 O2 O 0 1 N N N 20.673 49.495 41.114 2.628 -0.668 1.748 O2 8JG 16 8JG C19 C15 C 0 1 N N N 18.087 43.175 38.949 -2.415 1.771 1.124 C19 8JG 17 8JG C15 C16 C 0 1 N N S 19.616 45.706 41.253 0.652 0.958 -0.189 C15 8JG 18 8JG C14 C17 C 0 1 N N N 21.147 45.530 41.338 1.298 2.202 -0.883 C14 8JG 19 8JG C13 C18 C 0 1 N N N 21.921 46.758 41.722 2.791 2.273 -0.508 C13 8JG 20 8JG O3 O3 O 0 1 N N N 18.513 49.271 41.337 4.753 -0.562 1.150 O3 8JG 21 8JG C11 C19 C 0 1 N N N 19.636 48.897 41.705 3.442 -0.512 0.868 C11 8JG 22 8JG O1 O4 O 0 1 N N N 15.667 45.275 42.857 -1.126 -2.980 -0.242 O1 8JG 23 8JG C C20 C 0 1 N N N 17.039 40.715 40.362 -4.689 1.126 -0.624 C 8JG 24 8JG H1 H1 H 0 1 N N N 19.502 45.809 43.358 1.208 -0.355 -1.764 H1 8JG 25 8JG H2 H2 H 0 1 N N N 17.381 47.087 43.541 1.418 -2.469 -0.343 H2 8JG 26 8JG H3 H3 H 0 1 N N N 17.231 46.980 41.754 0.767 -1.469 0.973 H3 8JG 27 8JG H4 H4 H 0 1 N N N 17.459 44.643 43.712 -0.484 -1.804 -1.794 H4 8JG 28 8JG H5 H5 H 0 1 N N N 19.520 47.741 44.929 3.298 -1.196 -2.494 H5 8JG 29 8JG H6 H6 H 0 1 N N N 19.987 49.362 44.312 4.661 -1.378 -1.363 H6 8JG 30 8JG H7 H7 H 0 1 N N N 18.327 48.737 44.028 3.183 -2.345 -1.139 H7 8JG 31 8JG H8 H8 H 0 1 N N N 16.494 42.654 42.823 -2.719 0.135 -1.966 H8 8JG 32 8JG H9 H9 H 0 1 N N N 18.118 42.187 42.215 -3.010 -1.562 -1.404 H9 8JG 33 8JG H10 H10 H 0 1 N N N 14.986 41.339 41.622 -5.159 -1.542 -0.524 H10 8JG 34 8JG H11 H11 H 0 1 N N N 15.918 43.037 38.847 -3.618 0.180 2.172 H11 8JG 35 8JG H12 H12 H 0 1 N N N 16.912 45.291 39.801 -2.207 -1.687 1.369 H12 8JG 36 8JG H13 H13 H 0 1 N N N 15.521 44.591 40.696 -1.091 -0.321 1.849 H13 8JG 37 8JG H14 H14 H 0 1 N N N 21.476 46.867 43.826 4.625 1.156 -0.707 H14 8JG 38 8JG H15 H15 H 0 1 N N N 21.899 48.439 43.067 3.512 1.094 -2.170 H15 8JG 39 8JG H16 H16 H 0 1 N N N 19.492 43.720 42.003 -0.695 0.849 -1.734 H16 8JG 40 8JG H17 H17 H 0 1 N N N 19.727 47.447 39.955 0.480 0.206 1.804 H17 8JG 41 8JG H18 H18 H 0 1 N N N 19.663 45.877 39.086 1.806 1.368 1.562 H18 8JG 42 8JG H19 H19 H 0 1 N N N 18.180 46.541 39.850 0.123 1.942 1.633 H19 8JG 43 8JG H20 H20 H 0 1 N N N 19.728 42.562 40.190 -0.991 2.856 -0.036 H20 8JG 44 8JG H21 H21 H 0 1 N N N 19.977 44.120 39.333 -2.332 2.253 -0.966 H21 8JG 45 8JG H22 H22 H 0 1 N N N 18.284 42.188 38.506 -3.271 2.465 1.173 H22 8JG 46 8JG H23 H23 H 0 1 N N N 18.064 43.936 38.155 -1.786 1.931 1.999 H23 8JG 47 8JG H24 H24 H 0 1 N N N 21.357 44.750 42.085 1.185 2.025 -1.945 H24 8JG 48 8JG H25 H25 H 0 1 N N N 21.505 45.199 40.352 0.757 3.042 -0.597 H25 8JG 49 8JG H26 H26 H 0 1 N N N 22.953 46.458 41.957 2.934 2.348 0.549 H26 8JG 50 8JG H27 H27 H 0 1 N N N 21.925 47.447 40.865 3.147 3.201 -0.995 H27 8JG 51 8JG H28 H28 H 0 1 N N N 18.605 49.944 40.673 4.998 -0.724 2.071 H28 8JG 52 8JG H29 H29 H 0 1 N N N 15.458 45.840 43.592 -0.607 -3.764 -0.466 H29 8JG 53 8JG H30 H30 H 0 1 N N N 16.874 40.040 41.214 -5.402 1.442 0.138 H30 8JG 54 8JG H31 H31 H 0 1 N N N 16.493 40.338 39.485 -4.030 1.958 -0.873 H31 8JG 55 8JG H32 H32 H 0 1 N N N 18.114 40.761 40.133 -5.228 0.809 -1.517 H32 8JG 56 # 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 8JG C19 C2 SING N N 1 8JG C19 C18 SING N N 2 8JG C2 C3 SING N N 3 8JG C2 C1 SING N N 4 8JG C18 C17 SING N N 5 8JG C16 C15 SING N N 6 8JG C C1 SING N N 7 8JG C3 C4 SING N N 8 8JG C1 O SING N N 9 8JG C1 C5 SING N N 10 8JG O2 C11 DOUB N N 11 8JG C17 C15 SING N N 12 8JG C17 C4 SING N N 13 8JG C15 C14 SING N N 14 8JG C15 C8 SING N N 15 8JG O3 C11 SING N N 16 8JG C14 C13 SING N N 17 8JG C4 C5 SING N N 18 8JG C4 C6 SING N N 19 8JG C11 C9 SING N N 20 8JG C13 C12 SING N N 21 8JG C8 C7 SING N N 22 8JG C8 C9 SING N N 23 8JG C7 C6 SING N N 24 8JG C9 C12 SING N N 25 8JG C9 C10 SING N N 26 8JG C6 O1 SING N N 27 8JG C8 H1 SING N N 28 8JG C7 H2 SING N N 29 8JG C7 H3 SING N N 30 8JG C6 H4 SING N N 31 8JG C10 H5 SING N N 32 8JG C10 H6 SING N N 33 8JG C10 H7 SING N N 34 8JG C5 H8 SING N N 35 8JG C5 H9 SING N N 36 8JG O H10 SING N N 37 8JG C2 H11 SING N N 38 8JG C3 H12 SING N N 39 8JG C3 H13 SING N N 40 8JG C12 H14 SING N N 41 8JG C12 H15 SING N N 42 8JG C17 H16 SING N N 43 8JG C16 H17 SING N N 44 8JG C16 H18 SING N N 45 8JG C16 H19 SING N N 46 8JG C18 H20 SING N N 47 8JG C18 H21 SING N N 48 8JG C19 H22 SING N N 49 8JG C19 H23 SING N N 50 8JG C14 H24 SING N N 51 8JG C14 H25 SING N N 52 8JG C13 H26 SING N N 53 8JG C13 H27 SING N N 54 8JG O3 H28 SING N N 55 8JG O1 H29 SING N N 56 8JG C H30 SING N N 57 8JG C H31 SING N N 58 8JG C H32 SING N N 59 # 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 8JG SMILES ACDLabs 12.01 "C43CC(O)C12CC(O)(C(C1)CCC2C3(C)CCCC4(C)C(=O)O)C" 8JG InChI InChI 1.03 "InChI=1S/C20H32O4/c1-17-7-4-8-18(2,16(22)23)14(17)9-15(21)20-10-12(5-6-13(17)20)19(3,24)11-20/h12-15,21,24H,4-11H2,1-3H3,(H,22,23)/t12-,13+,14+,15-,17+,18-,19-,20-/m1/s1" 8JG InChIKey InChI 1.03 HLTDMBIYZSPLMR-ONIYAHANSA-N 8JG SMILES_CANONICAL CACTVS 3.385 "C[C@@]1(O)C[C@]23C[C@H]1CC[C@H]2[C@]4(C)CCC[C@](C)([C@H]4C[C@H]3O)C(O)=O" 8JG SMILES CACTVS 3.385 "C[C]1(O)C[C]23C[CH]1CC[CH]2[C]4(C)CCC[C](C)([CH]4C[CH]3O)C(O)=O" 8JG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@]12CCC[C@@]([C@H]1C[C@H]([C@]34[C@H]2CC[C@H](C3)[C@](C4)(C)O)O)(C)C(=O)O" 8JG SMILES "OpenEye OEToolkits" 2.0.6 "CC12CCCC(C1CC(C34C2CCC(C3)C(C4)(C)O)O)(C)C(=O)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 8JG "SYSTEMATIC NAME" ACDLabs 12.01 "(7alpha,8alpha,10alpha,13alpha)-7,16-dihydroxykauran-18-oic 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 8JG "Create component" 2017-02-09 RCSB 8JG "Initial release" 2017-02-22 RCSB #