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        ?
##
