data_RYS
#

_chem_comp.id                                   RYS
_chem_comp.name                                 "6-[(3~{S},4~{R})-3,4-bis(oxidanyl)pyrrolidin-1-yl]-2-[(3~{S})-3-methyl-3-oxidanyl-pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H19 F3 N4 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-03-03
_chem_comp.pdbx_modified_date                   2020-09-18
_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                       372.342
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    RYS
_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       6W0N
_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
RYS  N3   N1   N  0  1  N  N  N   -7.584  -1.149  21.691   2.303   0.816   0.786  N3   RYS   1  
RYS  C4   C1   C  0  1  N  N  N   -5.106   1.668  18.930  -2.520  -2.069   0.360  C4   RYS   2  
RYS  N2   N2   N  0  1  Y  N  N   -5.956  -0.489  20.228   0.409  -0.387   0.115  N2   RYS   3  
RYS  C7   C2   C  0  1  Y  N  N   -4.055  -1.899  19.622  -1.682   0.671  -0.225  C7   RYS   4  
RYS  C6   C3   C  0  1  Y  N  N   -4.812  -0.679  19.563  -0.869  -0.476  -0.216  C6   RYS   5  
RYS  C9   C4   C  0  1  Y  N  N   -5.822  -2.700  21.126   0.211   1.947   0.458  C9   RYS   6  
RYS  C13  C5   C  0  1  N  N  S   -9.390  -1.165  23.192   4.534   1.151  -0.024  C13  RYS   7  
RYS  C8   C6   C  0  1  Y  N  N   -4.638  -2.901  20.424  -1.116   1.906   0.123  C8   RYS   8  
RYS  C16  C7   C  0  1  N  N  N   -2.780  -2.088  18.991  -3.065   0.580  -0.584  C16  RYS   9  
RYS  C1   C8   C  0  1  N  N  N   -2.651   2.206  16.140  -1.033  -5.153  -0.999  C1   RYS  10  
RYS  C2   C9   C  0  1  N  N  S   -3.829   1.654  16.928  -1.156  -4.045   0.049  C2   RYS  11  
RYS  C3   C10  C  0  1  N  N  N   -4.334   2.604  18.015  -2.631  -3.605   0.194  C3   RYS  12  
RYS  N1   N3   N  0  1  N  N  N   -4.385   0.394  18.817  -1.409  -1.704  -0.555  N1   RYS  13  
RYS  C5   C11  C  0  1  N  N  N   -3.450   0.401  17.694  -0.403  -2.780  -0.418  C5   RYS  14  
RYS  C10  C12  C  0  1  Y  N  N   -6.449  -1.459  21.002   0.960   0.772   0.446  C10  RYS  15  
RYS  C11  C13  C  0  1  N  N  N   -8.113   0.219  21.698   2.916  -0.535   0.711  C11  RYS  16  
RYS  C12  C14  C  0  1  N  N  R   -9.523   0.051  22.235   4.430  -0.268   0.572  C12  RYS  17  
RYS  C14  C15  C  0  1  N  N  N   -8.399  -2.079  22.480   3.074   1.622  -0.196  C14  RYS  18  
RYS  O1   O1   O  0  1  N  N  N  -10.647  -1.804  23.429   5.195   1.109  -1.291  O1   RYS  19  
RYS  O2   O2   O  0  1  N  N  N  -10.417  -0.222  21.156   5.023  -1.223  -0.311  O2   RYS  20  
RYS  C15  C16  C  0  1  N  N  N   -4.028  -4.275  20.513  -1.950   3.161   0.128  C15  RYS  21  
RYS  F1   F1   F  0  1  N  N  N   -4.843  -5.156  21.111  -1.155   4.248   0.508  F1   RYS  22  
RYS  F2   F2   F  0  1  N  N  N   -3.729  -4.785  19.322  -2.463   3.385  -1.155  F2   RYS  23  
RYS  F3   F3   F  0  1  N  N  N   -2.908  -4.293  21.204  -3.006   3.016   1.034  F3   RYS  24  
RYS  N4   N4   N  0  1  N  N  N   -1.760  -2.191  18.500  -4.162   0.508  -0.869  N4   RYS  25  
RYS  O3   O3   O  0  1  N  N  N   -4.883   1.319  16.014  -0.643  -4.492   1.305  O3   RYS  26  
RYS  H1   H1   H  0  1  N  N  N   -5.093   2.035  19.967  -3.446  -1.581   0.054  H1   RYS  27  
RYS  H2   H2   H  0  1  N  N  N   -6.147   1.560  18.592  -2.272  -1.810   1.389  H2   RYS  28  
RYS  H3   H3   H  0  1  N  N  N   -6.242  -3.478  21.746   0.674   2.884   0.731  H3   RYS  29  
RYS  H4   H4   H  0  1  N  N  N   -8.948  -0.823  24.139   5.069   1.810   0.660  H4   RYS  30  
RYS  H5   H5   H  0  1  N  N  N   -1.836   2.466  16.832   0.019  -5.399  -1.146  H5   RYS  31  
RYS  H6   H6   H  0  1  N  N  N   -2.298   1.446  15.428  -1.569  -6.038  -0.656  H6   RYS  32  
RYS  H7   H7   H  0  1  N  N  N   -2.967   3.105  15.590  -1.461  -4.812  -1.941  H7   RYS  33  
RYS  H8   H8   H  0  1  N  N  N   -3.498   3.081  18.547  -3.082  -4.057   1.078  H8   RYS  34  
RYS  H9   H9   H  0  1  N  N  N   -4.990   3.379  17.593  -3.199  -3.857  -0.701  H9   RYS  35  
RYS  H10  H10  H  0  1  N  N  N   -3.578  -0.496  17.070   0.344  -2.499   0.323  H10  RYS  36  
RYS  H11  H11  H  0  1  N  N  N   -2.410   0.456  18.048   0.075  -2.967  -1.380  H11  RYS  37  
RYS  H12  H12  H  0  1  N  N  N   -7.516   0.868  22.356   2.710  -1.097   1.622  H12  RYS  38  
RYS  H13  H13  H  0  1  N  N  N   -8.127   0.640  20.682   2.543  -1.073  -0.161  H13  RYS  39  
RYS  H14  H14  H  0  1  N  N  N   -9.827   0.943  22.802   4.912  -0.305   1.549  H14  RYS  40  
RYS  H15  H15  H  0  1  N  N  N   -8.922  -2.794  21.828   2.727   1.421  -1.209  H15  RYS  41  
RYS  H16  H16  H  0  1  N  N  N   -7.779  -2.628  23.204   2.988   2.684   0.033  H16  RYS  42  
RYS  H17  H17  H  0  1  N  N  N  -10.523  -2.540  24.017   5.270   1.971  -1.723  H17  RYS  43  
RYS  H18  H18  H  0  1  N  N  N  -11.299  -0.327  21.494   4.948  -2.138  -0.009  H18  RYS  44  
RYS  H19  H19  H  0  1  N  N  N   -5.624   0.973  16.497  -1.092  -5.272   1.659  H19  RYS  45  
#   #
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
RYS  O3   C2   SING  N  N   1  
RYS  C1   C2   SING  N  N   2  
RYS  C2   C5   SING  N  N   3  
RYS  C2   C3   SING  N  N   4  
RYS  C5   N1   SING  N  N   5  
RYS  C3   C4   SING  N  N   6  
RYS  N4   C16  TRIP  N  N   7  
RYS  N1   C4   SING  N  N   8  
RYS  N1   C6   SING  N  N   9  
RYS  C16  C7   SING  N  N  10  
RYS  F2   C15  SING  N  N  11  
RYS  C6   C7   DOUB  Y  N  12  
RYS  C6   N2   SING  Y  N  13  
RYS  C7   C8   SING  Y  N  14  
RYS  N2   C10  DOUB  Y  N  15  
RYS  C8   C15  SING  N  N  16  
RYS  C8   C9   DOUB  Y  N  17  
RYS  C15  F1   SING  N  N  18  
RYS  C15  F3   SING  N  N  19  
RYS  C10  C9   SING  Y  N  20  
RYS  C10  N3   SING  N  N  21  
RYS  O2   C12  SING  N  N  22  
RYS  N3   C11  SING  N  N  23  
RYS  N3   C14  SING  N  N  24  
RYS  C11  C12  SING  N  N  25  
RYS  C12  C13  SING  N  N  26  
RYS  C14  C13  SING  N  N  27  
RYS  C13  O1   SING  N  N  28  
RYS  C4   H1   SING  N  N  29  
RYS  C4   H2   SING  N  N  30  
RYS  C9   H3   SING  N  N  31  
RYS  C13  H4   SING  N  N  32  
RYS  C1   H5   SING  N  N  33  
RYS  C1   H6   SING  N  N  34  
RYS  C1   H7   SING  N  N  35  
RYS  C3   H8   SING  N  N  36  
RYS  C3   H9   SING  N  N  37  
RYS  C5   H10  SING  N  N  38  
RYS  C5   H11  SING  N  N  39  
RYS  C11  H12  SING  N  N  40  
RYS  C11  H13  SING  N  N  41  
RYS  C12  H14  SING  N  N  42  
RYS  C14  H15  SING  N  N  43  
RYS  C14  H16  SING  N  N  44  
RYS  O1   H17  SING  N  N  45  
RYS  O2   H18  SING  N  N  46  
RYS  O3   H19  SING  N  N  47  
#   #
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
RYS  InChI             InChI                 1.03   "InChI=1S/C16H19F3N4O3/c1-15(26)2-3-22(8-15)14-9(5-20)10(16(17,18)19)4-13(21-14)23-6-11(24)12(25)7-23/h4,11-12,24-26H,2-3,6-8H2,1H3/t11-,12+,15-/m0/s1"  
RYS  InChIKey          InChI                 1.03   FAXXYODRCHXHTQ-ZOWXZIJZSA-N  
RYS  SMILES_CANONICAL  CACTVS                3.385  "C[C@]1(O)CCN(C1)c2nc(cc(c2C#N)C(F)(F)F)N3C[C@H](O)[C@H](O)C3"  
RYS  SMILES            CACTVS                3.385  "C[C]1(O)CCN(C1)c2nc(cc(c2C#N)C(F)(F)F)N3C[CH](O)[CH](O)C3"  
RYS  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@@]1(CCN(C1)c2c(c(cc(n2)N3C[C@H]([C@H](C3)O)O)C(F)(F)F)C#N)O"  
RYS  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1(CCN(C1)c2c(c(cc(n2)N3CC(C(C3)O)O)C(F)(F)F)C#N)O"  
#
_pdbx_chem_comp_identifier.comp_id          RYS
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "6-[(3~{S},4~{R})-3,4-bis(oxidanyl)pyrrolidin-1-yl]-2-[(3~{S})-3-methyl-3-oxidanyl-pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
RYS  "Create component"  2020-03-03  RCSB  
RYS  "Initial release"   2020-09-23  RCSB  
##
