data_RHY
#

_chem_comp.id                                   RHY
_chem_comp.name                                 "1-[(4aS,7aS,9S)-3,4,7,7a,8,9-hexahydro-4a,9-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-d]imidazol-6(5H)-yl]ethan-1-one"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H15 N3 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-02-12
_chem_comp.pdbx_modified_date                   2020-04-03
_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                       233.266
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    RHY
_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       5QXR
_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
RHY  C10  C1   C  0  1  N  N  S  27.700  46.883  -11.012   0.065  -0.511   0.066  C10  RHY   1  
RHY  C17  C2   C  0  1  N  N  N  26.331  46.338  -10.327   1.434  -1.182   0.137  C17  RHY   2  
RHY  C01  C3   C  0  1  N  N  N  23.868  44.681   -9.750   4.658   0.912  -0.314  C01  RHY   3  
RHY  C02  C4   C  0  1  N  N  N  24.660  44.471  -11.031   3.746  -0.223   0.073  C02  RHY   4  
RHY  C05  C5   C  0  1  N  N  N  26.680  45.212  -12.497   1.755   0.982  -0.842  C05  RHY   5  
RHY  C06  C6   C  0  1  N  N  S  27.649  46.530  -12.399   0.252   0.661  -0.926  C06  RHY   6  
RHY  C07  C7   C  0  1  N  N  N  28.859  46.245  -12.893  -0.544   1.819  -0.281  C07  RHY   7  
RHY  C08  C8   C  0  1  N  N  S  29.845  46.470  -11.925  -1.231   1.156   0.944  C08  RHY   8  
RHY  C11  C9   C  0  1  N  N  N  27.913  48.379  -10.720  -1.028  -1.465  -0.410  C11  RHY   9  
RHY  C12  C10  C  0  1  Y  N  N  29.288  48.846  -11.272  -2.351  -0.760  -0.227  C12  RHY  10  
RHY  C14  C11  C  0  1  Y  N  N  31.081  49.896  -11.917  -4.435  -0.133  -0.191  C14  RHY  11  
RHY  C16  C12  C  0  1  Y  N  N  30.215  47.868  -11.855  -2.451   0.440   0.395  C16  RHY  12  
RHY  N04  N1   N  0  1  N  N  N  25.808  45.285  -11.274   2.426  -0.147  -0.188  N04  RHY  13  
RHY  N13  N2   N  0  1  Y  N  N  29.848  50.061  -11.319  -3.602  -1.121  -0.599  N13  RHY  14  
RHY  N15  N3   N  0  1  Y  N  N  31.289  48.570  -12.239  -3.729   0.796   0.405  N15  RHY  15  
RHY  O03  O1   O  0  1  N  N  N  24.363  43.667  -11.850   4.200  -1.207   0.619  O03  RHY  16  
RHY  O09  O2   O  0  1  N  N  N  29.017  46.128  -10.543  -0.302   0.097   1.312  O09  RHY  17  
RHY  H1   H1   H  0  1  N  N  N  25.602  47.155  -10.218   1.610  -1.566   1.141  H1   RHY  18  
RHY  H2   H2   H  0  1  N  N  N  26.541  45.900   -9.340   1.489  -1.994  -0.588  H2   RHY  19  
RHY  H3   H3   H  0  1  N  N  N  23.016  43.986   -9.727   4.074   1.701  -0.790  H3   RHY  20  
RHY  H4   H4   H  0  1  N  N  N  24.518  44.493   -8.882   5.144   1.308   0.577  H4   RHY  21  
RHY  H5   H5   H  0  1  N  N  N  23.498  45.716   -9.713   5.414   0.550  -1.010  H5   RHY  22  
RHY  H6   H6   H  0  1  N  N  N  26.069  45.247  -13.411   2.158   1.120  -1.845  H6   RHY  23  
RHY  H7   H7   H  0  1  N  N  N  27.279  44.289  -12.491   1.905   1.890  -0.257  H7   RHY  24  
RHY  H8   H8   H  0  1  N  N  N  27.164  47.335  -12.971  -0.074   0.421  -1.938  H8   RHY  25  
RHY  H9   H9   H  0  1  N  N  N  28.886  45.189  -13.200   0.128   2.615   0.040  H9   RHY  26  
RHY  H10  H10  H  0  1  N  N  N  29.055  46.885  -13.766  -1.291   2.205  -0.976  H10  RHY  27  
RHY  H11  H11  H  0  1  N  N  N  30.714  45.802  -12.017  -1.461   1.855   1.748  H11  RHY  28  
RHY  H12  H12  H  0  1  N  N  N  27.883  48.544   -9.633  -0.878  -1.705  -1.462  H12  RHY  29  
RHY  H13  H13  H  0  1  N  N  N  27.113  48.960  -11.201  -1.008  -2.379   0.185  H13  RHY  30  
RHY  H14  H14  H  0  1  N  N  N  31.785  50.693  -12.106  -5.506  -0.115  -0.334  H14  RHY  31  
RHY  H15  H15  H  0  1  N  N  N  29.452  50.917  -10.987  -3.853  -1.932  -1.068  H15  RHY  32  
#   #
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
RHY  C07  C06  SING  N  N   1  
RHY  C07  C08  SING  N  N   2  
RHY  C05  C06  SING  N  N   3  
RHY  C05  N04  SING  N  N   4  
RHY  C06  C10  SING  N  N   5  
RHY  N15  C14  DOUB  Y  N   6  
RHY  N15  C16  SING  Y  N   7  
RHY  C08  C16  SING  N  N   8  
RHY  C08  O09  SING  N  N   9  
RHY  C14  N13  SING  Y  N  10  
RHY  C16  C12  DOUB  Y  N  11  
RHY  O03  C02  DOUB  N  N  12  
RHY  N13  C12  SING  Y  N  13  
RHY  N04  C02  SING  N  N  14  
RHY  N04  C17  SING  N  N  15  
RHY  C12  C11  SING  N  N  16  
RHY  C02  C01  SING  N  N  17  
RHY  C10  C11  SING  N  N  18  
RHY  C10  O09  SING  N  N  19  
RHY  C10  C17  SING  N  N  20  
RHY  C17  H1   SING  N  N  21  
RHY  C17  H2   SING  N  N  22  
RHY  C01  H3   SING  N  N  23  
RHY  C01  H4   SING  N  N  24  
RHY  C01  H5   SING  N  N  25  
RHY  C05  H6   SING  N  N  26  
RHY  C05  H7   SING  N  N  27  
RHY  C06  H8   SING  N  N  28  
RHY  C07  H9   SING  N  N  29  
RHY  C07  H10  SING  N  N  30  
RHY  C08  H11  SING  N  N  31  
RHY  C11  H12  SING  N  N  32  
RHY  C11  H13  SING  N  N  33  
RHY  C14  H14  SING  N  N  34  
RHY  N13  H15  SING  N  N  35  
#   #
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
RHY  SMILES            ACDLabs               12.01  "C321Cc4c(C(CC1CN(C2)C(C)=O)O3)ncn4"  
RHY  InChI             InChI                 1.03   "InChI=1S/C12H15N3O2/c1-7(16)15-4-8-2-10-11-9(13-6-14-11)3-12(8,5-15)17-10/h6,8,10H,2-5H2,1H3,(H,13,14)/t8-,10-,12+/m0/s1"  
RHY  InChIKey          InChI                 1.03   FORSPVAMISDLIE-PTOFAABTSA-N  
RHY  SMILES_CANONICAL  CACTVS                3.385  "CC(=O)N1C[C@@H]2C[C@@H]3O[C@@]2(C1)Cc4[nH]cnc34"  
RHY  SMILES            CACTVS                3.385  "CC(=O)N1C[CH]2C[CH]3O[C]2(C1)Cc4[nH]cnc34"  
RHY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CC(=O)N1C[C@@H]2C[C@H]3c4c([nH]cn4)C[C@]2(C1)O3"  
RHY  SMILES            "OpenEye OEToolkits"  2.0.6  "CC(=O)N1CC2CC3c4c([nH]cn4)CC2(C1)O3"  
#
_pdbx_chem_comp_identifier.comp_id          RHY
_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       "1-[(4aS,7aS,9S)-3,4,7,7a,8,9-hexahydro-4a,9-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-d]imidazol-6(5H)-yl]ethan-1-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
RHY  "Create component"  2020-02-12  RCSB  
RHY  "Initial release"   2020-04-08  RCSB  
##
