data_7E0 # _chem_comp.id 7E0 _chem_comp.name trichothecene _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H22 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(11beta)-12,13-epoxytrichothec-9-ene" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-13 _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 234.334 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7E0 _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 5TMD _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 7E0 C20 C1 C 0 1 N N N 8.624 6.818 -17.734 4.357 0.271 -0.550 C20 7E0 1 7E0 C13 C2 C 0 1 N N N 9.903 6.126 -17.356 2.889 0.056 -0.283 C13 7E0 2 7E0 C12 C3 C 0 1 N N N 10.978 6.022 -18.409 2.342 -1.329 -0.460 C12 7E0 3 7E0 C11 C4 C 0 1 N N N 12.329 5.730 -17.777 0.813 -1.289 -0.541 C11 7E0 4 7E0 C14 C5 C 0 1 N N N 10.063 5.619 -16.116 2.188 1.079 0.088 C14 7E0 5 7E0 C15 C6 C 0 1 N N R 11.321 4.901 -15.617 0.713 1.021 0.378 C15 7E0 6 7E0 O3 O1 O 0 1 N N N 10.909 3.738 -14.838 0.003 1.602 -0.716 O3 7E0 7 7E0 C10 C7 C 0 1 N N R 12.359 4.594 -16.742 0.292 -0.427 0.613 C10 7E0 8 7E0 C19 C8 C 0 1 N N N 13.758 4.773 -16.137 0.889 -0.922 1.932 C19 7E0 9 7E0 C9 C9 C 0 1 N N R 12.127 3.172 -17.333 -1.243 -0.524 0.674 C9 7E0 10 7E0 C18 C10 C 0 1 N N N 12.490 2.985 -18.803 -1.747 -1.923 1.031 C18 7E0 11 7E0 C8 C11 C 0 1 N N N 12.784 2.002 -16.578 -1.706 0.583 1.659 C8 7E0 12 7E0 C7 C12 C 0 1 N N N 11.853 1.616 -15.429 -1.813 1.875 0.825 C7 7E0 13 7E0 C16 C13 C 0 1 N N S 10.692 2.825 -17.037 -1.765 -0.019 -0.684 C16 7E0 14 7E0 C6 C14 C 0 1 N N R 10.647 2.527 -15.564 -1.430 1.500 -0.616 C6 7E0 15 7E0 C17 C15 C 0 1 N N N 9.502 2.834 -17.984 -1.656 -0.831 -1.958 C17 7E0 16 7E0 O6 O2 O 0 1 N N N 10.285 1.667 -17.767 -2.907 -0.544 -1.321 O6 7E0 17 7E0 H1 H1 H 0 1 N N N 7.939 6.818 -16.874 4.608 1.317 -0.378 H1 7E0 18 7E0 H2 H2 H 0 1 N N N 8.842 7.855 -18.030 4.944 -0.359 0.118 H2 7E0 19 7E0 H3 H3 H 0 1 N N N 8.155 6.287 -18.576 4.580 0.010 -1.585 H3 7E0 20 7E0 H4 H4 H 0 1 N N N 11.036 6.972 -18.960 2.740 -1.761 -1.378 H4 7E0 21 7E0 H5 H5 H 0 1 N N N 10.723 5.210 -19.105 2.642 -1.947 0.387 H5 7E0 22 7E0 H6 H6 H 0 1 N N N 13.028 5.468 -18.585 0.507 -0.853 -1.492 H6 7E0 23 7E0 H7 H7 H 0 1 N N N 12.672 6.648 -17.278 0.414 -2.299 -0.454 H7 7E0 24 7E0 H8 H8 H 0 1 N N N 9.242 5.728 -15.423 2.691 2.028 0.196 H8 7E0 25 7E0 H9 H9 H 0 1 N N N 11.820 5.596 -14.925 0.504 1.590 1.284 H9 7E0 26 7E0 H10 H10 H 0 1 N N N 13.923 4.010 -15.362 1.976 -0.851 1.888 H10 7E0 27 7E0 H11 H11 H 0 1 N N N 14.516 4.664 -16.927 0.517 -0.308 2.752 H11 7E0 28 7E0 H12 H12 H 0 1 N N N 13.838 5.774 -15.688 0.600 -1.960 2.095 H12 7E0 29 7E0 H13 H13 H 0 1 N N N 13.546 3.253 -18.957 -1.411 -2.634 0.276 H13 7E0 30 7E0 H14 H14 H 0 1 N N N 12.333 1.934 -19.089 -1.353 -2.214 2.004 H14 7E0 31 7E0 H15 H15 H 0 1 N N N 11.853 3.633 -19.423 -2.837 -1.919 1.066 H15 7E0 32 7E0 H16 H16 H 0 1 N N N 12.919 1.146 -17.256 -2.677 0.327 2.082 H16 7E0 33 7E0 H17 H17 H 0 1 N N N 13.762 2.313 -16.181 -0.970 0.709 2.454 H17 7E0 34 7E0 H18 H18 H 0 1 N N N 11.551 0.562 -15.516 -2.832 2.259 0.858 H18 7E0 35 7E0 H19 H19 H 0 1 N N N 12.350 1.776 -14.461 -1.118 2.624 1.204 H19 7E0 36 7E0 H20 H20 H 0 1 N N N 9.713 2.028 -15.265 -1.962 2.088 -1.363 H20 7E0 37 7E0 H21 H21 H 0 1 N N N 9.559 3.371 -18.942 -1.421 -0.301 -2.881 H21 7E0 38 7E0 H22 H22 H 0 1 N N N 8.478 2.897 -17.588 -1.268 -1.847 -1.882 H22 7E0 39 # # 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 7E0 C18 C9 SING N N 1 7E0 C12 C11 SING N N 2 7E0 C12 C13 SING N N 3 7E0 C17 O6 SING N N 4 7E0 C17 C16 SING N N 5 7E0 C11 C10 SING N N 6 7E0 O6 C16 SING N N 7 7E0 C20 C13 SING N N 8 7E0 C13 C14 DOUB N N 9 7E0 C9 C16 SING N N 10 7E0 C9 C10 SING N N 11 7E0 C9 C8 SING N N 12 7E0 C16 C6 SING N N 13 7E0 C10 C19 SING N N 14 7E0 C10 C15 SING N N 15 7E0 C8 C7 SING N N 16 7E0 C14 C15 SING N N 17 7E0 C15 O3 SING N N 18 7E0 C6 C7 SING N N 19 7E0 C6 O3 SING N N 20 7E0 C20 H1 SING N N 21 7E0 C20 H2 SING N N 22 7E0 C20 H3 SING N N 23 7E0 C12 H4 SING N N 24 7E0 C12 H5 SING N N 25 7E0 C11 H6 SING N N 26 7E0 C11 H7 SING N N 27 7E0 C14 H8 SING N N 28 7E0 C15 H9 SING N N 29 7E0 C19 H10 SING N N 30 7E0 C19 H11 SING N N 31 7E0 C19 H12 SING N N 32 7E0 C18 H13 SING N N 33 7E0 C18 H14 SING N N 34 7E0 C18 H15 SING N N 35 7E0 C8 H16 SING N N 36 7E0 C8 H17 SING N N 37 7E0 C7 H18 SING N N 38 7E0 C7 H19 SING N N 39 7E0 C6 H20 SING N N 40 7E0 C17 H21 SING N N 41 7E0 C17 H22 SING N N 42 # # 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 7E0 SMILES ACDLabs 12.01 "CC1=CC2OC3CCC(C2(CC1)C)(C34CO4)C" 7E0 InChI InChI 1.03 "InChI=1S/C15H22O2/c1-10-4-6-13(2)12(8-10)17-11-5-7-14(13,3)15(11)9-16-15/h8,11-12H,4-7,9H2,1-3H3/t11-,12-,13+,14-,15+/m1/s1" 7E0 InChIKey InChI 1.03 LZAJKCZTKKKZNT-QMIVOQANSA-N 7E0 SMILES_CANONICAL CACTVS 3.385 "CC1=C[C@H]2O[C@@H]3CC[C@](C)([C@@]2(C)CC1)[C@]34CO4" 7E0 SMILES CACTVS 3.385 "CC1=C[CH]2O[CH]3CC[C](C)([C]2(C)CC1)[C]34CO4" 7E0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=C[C@@H]2[C@](CC1)([C@]3(CC[C@H]([C@@]34CO4)O2)C)C" 7E0 SMILES "OpenEye OEToolkits" 2.0.6 "CC1=CC2C(CC1)(C3(CCC(C34CO4)O2)C)C" # # 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 7E0 "SYSTEMATIC NAME" ACDLabs 12.01 "(11beta)-12,13-epoxytrichothec-9-ene" 7E0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{R},2~{R},7~{R},9~{R},12~{S})-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.0^{2,7}]dodec-5-ene-12,2'-oxirane]" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7E0 "Create component" 2016-10-13 RCSB 7E0 "Initial release" 2016-11-02 RCSB 7E0 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 7E0 _pdbx_chem_comp_synonyms.name "(11beta)-12,13-epoxytrichothec-9-ene" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##