data_ODN # _chem_comp.id ODN _chem_comp.name "(1beta,6beta,7beta,8alpha,9beta,10alpha,13alpha,14R,16beta)-1,6,7,14-tetrahydroxy-7,20-epoxykauran-15-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H30 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-25 _chem_comp.pdbx_modified_date 2014-10-10 _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 366.449 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ODN _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 4PE7 _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 ODN O3 O1 O 0 1 N N N -4.187 -5.639 14.395 -1.936 -1.715 -1.595 O3 ODN 1 ODN C17 C1 C 0 1 N N N -5.246 -6.073 13.956 -2.159 -0.851 -0.784 C17 ODN 2 ODN C10 C2 C 0 1 N N R -6.124 -7.079 14.674 -1.187 -0.201 0.166 C10 ODN 3 ODN C18 C3 C 0 1 N N S -5.464 -8.326 15.287 -0.283 -1.162 0.908 C18 ODN 4 ODN O4 O2 O 0 1 N N N -4.565 -8.935 14.354 -1.037 -2.248 1.443 O4 ODN 5 ODN O1 O3 O 0 1 N N N -6.523 -9.239 15.624 0.336 -0.417 1.979 O1 ODN 6 ODN C8 C4 C 0 1 N N N -7.527 -8.691 16.494 0.988 0.768 1.511 C8 ODN 7 ODN C19 C5 C 0 1 N N S -4.706 -8.046 16.584 0.856 -1.702 0.036 C19 ODN 8 ODN O5 O4 O 0 1 N N N -3.562 -7.214 16.354 0.324 -2.500 -1.024 O5 ODN 9 ODN C6 C6 C 0 1 N N R -5.650 -7.405 17.602 1.653 -0.535 -0.547 C6 ODN 10 ODN C3 C7 C 0 1 N N N -5.523 -8.044 19.009 3.148 -0.700 -0.388 C3 ODN 11 ODN C5 C8 C 0 1 N N N -4.139 -7.708 19.536 3.608 -1.898 -1.244 C5 ODN 12 ODN C4 C9 C 0 1 N N N -5.643 -9.566 19.028 3.573 -0.966 1.055 C4 ODN 13 ODN C2 C10 C 0 1 N N N -6.543 -7.407 19.935 3.879 0.541 -0.913 C2 ODN 14 ODN C1 C11 C 0 1 N N N -7.942 -7.548 19.361 3.370 1.790 -0.203 C1 ODN 15 ODN C13 C12 C 0 1 N N R -5.832 -5.649 12.632 -3.510 -0.193 -0.531 C13 ODN 16 ODN C14 C13 C 0 1 N N N -5.814 -4.144 12.361 -4.282 0.027 -1.822 C14 ODN 17 ODN C12 C14 C 0 1 N N S -7.249 -6.147 12.814 -3.166 1.127 0.199 C12 ODN 18 ODN C11 C15 C 0 1 N N R -7.036 -7.467 13.514 -2.057 0.603 1.168 C11 ODN 19 ODN O2 O5 O 0 1 N N N -6.377 -8.402 12.656 -2.629 -0.252 2.163 O2 ODN 20 ODN C15 C16 C 0 1 N N N -8.009 -5.224 13.764 -2.484 2.101 -0.766 C15 ODN 21 ODN C16 C17 C 0 1 N N N -8.212 -5.816 15.169 -0.985 2.209 -0.440 C16 ODN 22 ODN C9 C18 C 0 1 N N S -6.920 -6.379 15.774 -0.345 0.836 -0.597 C9 ODN 23 ODN C7 C19 C 0 1 N N S -7.071 -7.321 17.000 1.079 0.777 -0.011 C7 ODN 24 ODN C C20 C 0 1 N N S -8.062 -6.789 18.041 1.880 1.978 -0.491 C ODN 25 ODN O O6 O 0 1 N N N -9.416 -6.961 17.604 1.438 3.159 0.190 O ODN 26 ODN H1 H1 H 0 1 N N N -4.168 -9.702 14.750 -0.506 -2.894 1.928 H1 ODN 27 ODN H2 H2 H 0 1 N N N -8.472 -8.582 15.941 0.398 1.634 1.837 H2 ODN 28 ODN H3 H3 H 0 1 N N N -7.679 -9.366 17.349 1.972 0.856 1.959 H3 ODN 29 ODN H4 H4 H 0 1 N N N -4.372 -9.010 16.995 1.489 -2.341 0.653 H4 ODN 30 ODN H5 H5 H 0 1 N N N -3.744 -6.615 15.639 -0.185 -3.264 -0.724 H5 ODN 31 ODN H6 H6 H 0 1 N N N -5.311 -6.365 17.715 1.446 -0.540 -1.645 H6 ODN 32 ODN H7 H7 H 0 1 N N N -4.011 -8.146 20.537 3.365 -1.711 -2.290 H7 ODN 33 ODN H8 H8 H 0 1 N N N -3.378 -8.119 18.856 4.685 -2.028 -1.139 H8 ODN 34 ODN H9 H9 H 0 1 N N N -4.025 -6.616 19.597 3.099 -2.802 -0.909 H9 ODN 35 ODN H10 H10 H 0 1 N N N -5.541 -9.929 20.061 3.014 -1.816 1.447 H10 ODN 36 ODN H11 H11 H 0 1 N N N -6.625 -9.861 18.631 4.639 -1.189 1.084 H11 ODN 37 ODN H12 H12 H 0 1 N N N -4.849 -10.004 18.405 3.368 -0.085 1.663 H12 ODN 38 ODN H13 H13 H 0 1 N N N -6.502 -7.904 20.916 4.950 0.428 -0.740 H13 ODN 39 ODN H14 H14 H 0 1 N N N -6.307 -6.339 20.055 3.698 0.632 -1.986 H14 ODN 40 ODN H15 H15 H 0 1 N N N -8.670 -7.142 20.079 3.533 1.718 0.870 H15 ODN 41 ODN H16 H16 H 0 1 N N N -8.155 -8.613 19.186 3.915 2.663 -0.578 H16 ODN 42 ODN H17 H17 H 0 1 N N N -5.342 -6.187 11.807 -4.096 -0.835 0.141 H17 ODN 43 ODN H18 H18 H 0 1 N N N -4.775 -3.806 12.232 -3.686 0.636 -2.502 H18 ODN 44 ODN H19 H19 H 0 1 N N N -6.385 -3.930 11.446 -4.493 -0.936 -2.287 H19 ODN 45 ODN H20 H20 H 0 1 N N N -6.269 -3.613 13.210 -5.219 0.538 -1.602 H20 ODN 46 ODN H21 H21 H 0 1 N N N -7.772 -6.267 11.854 -4.015 1.559 0.728 H21 ODN 47 ODN H22 H22 H 0 1 N N N -7.990 -7.862 13.893 -1.509 1.415 1.630 H22 ODN 48 ODN H23 H23 H 0 1 N N N -6.254 -9.223 13.117 -3.282 0.183 2.728 H23 ODN 49 ODN H24 H24 H 0 1 N N N -7.445 -4.285 13.861 -2.584 1.802 -1.805 H24 ODN 50 ODN H25 H25 H 0 1 N N N -8.997 -5.015 13.329 -2.934 3.096 -0.652 H25 ODN 51 ODN H26 H26 H 0 1 N N N -8.593 -5.025 15.831 -0.529 2.905 -1.154 H26 ODN 52 ODN H27 H27 H 0 1 N N N -8.951 -6.628 15.104 -0.849 2.598 0.563 H27 ODN 53 ODN H28 H28 H 0 1 N N N -6.321 -5.519 16.107 -0.302 0.562 -1.654 H28 ODN 54 ODN H29 H29 H 0 1 N N N -7.852 -5.724 18.221 1.732 2.111 -1.564 H29 ODN 55 ODN H30 H30 H 0 1 N N N -10.008 -6.624 18.266 1.909 3.963 -0.071 H30 ODN 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 ODN C14 C13 SING N N 1 ODN C13 C12 SING N N 2 ODN C13 C17 SING N N 3 ODN O2 C11 SING N N 4 ODN C12 C11 SING N N 5 ODN C12 C15 SING N N 6 ODN C11 C10 SING N N 7 ODN C15 C16 SING N N 8 ODN C17 O3 DOUB N N 9 ODN C17 C10 SING N N 10 ODN O4 C18 SING N N 11 ODN C10 C18 SING N N 12 ODN C10 C9 SING N N 13 ODN C16 C9 SING N N 14 ODN C18 O1 SING N N 15 ODN C18 C19 SING N N 16 ODN O1 C8 SING N N 17 ODN C9 C7 SING N N 18 ODN O5 C19 SING N N 19 ODN C8 C7 SING N N 20 ODN C19 C6 SING N N 21 ODN C7 C6 SING N N 22 ODN C7 C SING N N 23 ODN C6 C3 SING N N 24 ODN O C SING N N 25 ODN C C1 SING N N 26 ODN C3 C4 SING N N 27 ODN C3 C5 SING N N 28 ODN C3 C2 SING N N 29 ODN C1 C2 SING N N 30 ODN O4 H1 SING N N 31 ODN C8 H2 SING N N 32 ODN C8 H3 SING N N 33 ODN C19 H4 SING N N 34 ODN O5 H5 SING N N 35 ODN C6 H6 SING N N 36 ODN C5 H7 SING N N 37 ODN C5 H8 SING N N 38 ODN C5 H9 SING N N 39 ODN C4 H10 SING N N 40 ODN C4 H11 SING N N 41 ODN C4 H12 SING N N 42 ODN C2 H13 SING N N 43 ODN C2 H14 SING N N 44 ODN C1 H15 SING N N 45 ODN C1 H16 SING N N 46 ODN C13 H17 SING N N 47 ODN C14 H18 SING N N 48 ODN C14 H19 SING N N 49 ODN C14 H20 SING N N 50 ODN C12 H21 SING N N 51 ODN C11 H22 SING N N 52 ODN O2 H23 SING N N 53 ODN C15 H24 SING N N 54 ODN C15 H25 SING N N 55 ODN C16 H26 SING N N 56 ODN C16 H27 SING N N 57 ODN C9 H28 SING N N 58 ODN C H29 SING N N 59 ODN O H30 SING N N 60 # # 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 ODN SMILES ACDLabs 12.01 "O=C2C(C)C4CCC3C51C(C(O)C(O)(OC1)C23C4O)C(CCC5O)(C)C" ODN InChI InChI 1.03 "InChI=1S/C20H30O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h9-13,15-16,21,23-25H,4-8H2,1-3H3/t9-,10+,11+,12+,13-,15-,16+,18-,19+,20-/m1/s1" ODN InChIKey InChI 1.03 RWELMBQGCLVKOE-ZJOCIWLNSA-N ODN SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1[C@@H]2CC[C@H]3[C@@]45CO[C@](O)([C@@H](O)[C@@H]4C(C)(C)CC[C@@H]5O)[C@]3([C@@H]2O)C1=O" ODN SMILES CACTVS 3.385 "C[CH]1[CH]2CC[CH]3[C]45CO[C](O)([CH](O)[CH]4C(C)(C)CC[CH]5O)[C]3([CH]2O)C1=O" ODN SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@H]1[C@@H]2CC[C@H]3[C@@]45CO[C@@]([C@]3([C@@H]2O)C1=O)([C@H]([C@@H]4C(CC[C@@H]5O)(C)C)O)O" ODN SMILES "OpenEye OEToolkits" 1.9.2 "CC1C2CCC3C45COC(C3(C2O)C1=O)(C(C4C(CCC5O)(C)C)O)O" # _pdbx_chem_comp_identifier.comp_id ODN _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "(1beta,6beta,7beta,8alpha,9beta,10alpha,13alpha,14R,16beta)-1,6,7,14-tetrahydroxy-7,20-epoxykauran-15-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ODN "Create component" 2014-04-25 RCSB ODN "Modify descriptor" 2014-09-05 RCSB ODN "Initial release" 2014-10-15 RCSB ##