data_RYK
#

_chem_comp.id                                   RYK
_chem_comp.name                                 "(5~{R})-5-[(1~{S})-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-~{N}-ethyl-4-methoxy-7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C24 H28 N2 O7"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-11-03
_chem_comp.pdbx_modified_date                   2021-07-02
_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                       456.488
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    RYK
_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       7AU5
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
RYK  C4   C1   C  0  1  Y  N  N  16.712  67.164  39.403   2.811   0.761  -0.187  C4   RYK   1  
RYK  C14  C2   C  0  1  N  N  N  18.684  67.584  44.247  -0.792   2.230   0.287  C14  RYK   2  
RYK  C5   C3   C  0  1  Y  N  N  16.083  67.363  40.646   2.169  -0.446   0.080  C5   RYK   3  
RYK  C6   C4   C  0  1  N  N  R  16.772  68.171  41.730   0.663  -0.474  -0.005  C6   RYK   4  
RYK  C11  C5   C  0  1  N  N  N  18.114  68.487  38.000   1.926   2.111  -1.934  C11  RYK   5  
RYK  C7   C6   C  0  1  N  N  N  14.856  67.530  43.309   0.804  -2.747   1.051  C7   RYK   6  
RYK  C8   C7   C  0  1  N  N  N  14.062  66.912  42.156   2.284  -2.898   0.703  C8   RYK   7  
RYK  C9   C8   C  0  1  Y  N  N  14.824  66.773  40.866   2.908  -1.557   0.420  C9   RYK   8  
RYK  C10  C9   C  0  1  Y  N  N  14.194  66.017  39.871   4.292  -1.462   0.507  C10  RYK   9  
RYK  C12  C10  C  0  1  N  N  N  15.713  69.860  43.488  -0.766  -2.308  -0.789  C12  RYK  10  
RYK  C13  C11  C  0  1  N  N  S  17.992  67.275  42.098   0.073   0.310   1.169  C13  RYK  11  
RYK  N1   N1   N  0  1  N  N  N  15.805  68.542  42.813   0.191  -1.861   0.048  N1   RYK  12  
RYK  C3   C12  C  0  1  Y  N  N  16.061  66.401  38.414   4.192   0.856  -0.104  C3   RYK  13  
RYK  C1   C13  C  0  1  N  N  N  15.550  64.998  36.794   6.283   1.516   0.318  C1   RYK  14  
RYK  C15  C14  C  0  1  Y  N  N  18.055  66.285  44.186  -1.957   1.337   0.647  C15  RYK  15  
RYK  C16  C15  C  0  1  Y  N  N  17.855  65.339  45.189  -3.326   1.492   0.534  C16  RYK  16  
RYK  C17  C16  C  0  1  Y  N  N  17.202  64.139  44.850  -4.175   0.474   0.961  C17  RYK  17  
RYK  C18  C17  C  0  1  Y  N  N  16.763  63.905  43.539  -3.644  -0.688   1.496  C18  RYK  18  
RYK  C19  C18  C  0  1  Y  N  N  16.978  64.878  42.548  -2.273  -0.837   1.606  C19  RYK  19  
RYK  C2   C19  C  0  1  Y  N  N  14.830  65.843  38.657   4.937  -0.265   0.248  C2   RYK  20  
RYK  C20  C20  C  0  1  Y  N  N  17.634  66.050  42.893  -1.432   0.171   1.184  C20  RYK  21  
RYK  C21  C21  C  0  1  N  N  N  16.483  61.946  45.605  -6.332  -0.464   1.311  C21  RYK  22  
RYK  C48  C22  C  0  1  N  N  N  17.782  66.730  47.175  -4.051   2.661  -1.406  C48  RYK  23  
RYK  C51  C23  C  0  1  N  N  N  17.599  71.079  42.194  -2.498  -1.912  -2.457  C51  RYK  24  
RYK  C52  C24  C  0  1  N  N  N  18.237  72.467  42.344  -3.016  -0.751  -3.308  C52  RYK  25  
RYK  N49  N2   N  0  1  N  N  N  16.515  70.962  43.193  -1.384  -1.450  -1.626  N49  RYK  26  
RYK  O1   O1   O  0  1  N  N  N  16.455  66.069  37.137   5.046   1.901  -0.310  O1   RYK  27  
RYK  O2   O2   O  0  1  N  N  N  14.356  65.134  37.586   6.258   0.077   0.265  O2   RYK  28  
RYK  O3   O3   O  0  1  N  N  N  17.950  67.742  39.200   2.079   1.852  -0.537  O3   RYK  29  
RYK  O4   O4   O  0  1  N  N  N  18.931  67.964  42.961   0.340   1.718   1.014  O4   RYK  30  
RYK  O50  O5   O  0  1  N  N  N  14.857  70.008  44.382  -1.073  -3.484  -0.790  O50  RYK  31  
RYK  O6   O6   O  0  1  N  N  N  18.299  65.590  46.488  -3.842   2.635   0.008  O6   RYK  32  
RYK  O7   O7   O  0  1  N  N  N  17.027  63.229  45.878  -5.522   0.621   0.853  O7   RYK  33  
RYK  H1   H1   H  0  1  N  N  N  19.626  67.522  44.811  -0.602   2.185  -0.785  H1   RYK  34  
RYK  H2   H2   H  0  1  N  N  N  18.013  68.307  44.733  -0.999   3.257   0.589  H2   RYK  35  
RYK  H3   H3   H  0  1  N  N  N  17.159  69.095  41.277   0.344  -0.018  -0.942  H3   RYK  36  
RYK  H4   H4   H  0  1  N  N  N  19.135  68.893  37.957   1.399   3.054  -2.073  H4   RYK  37  
RYK  H5   H5   H  0  1  N  N  N  17.944  67.830  37.134   2.909   2.171  -2.401  H5   RYK  38  
RYK  H6   H6   H  0  1  N  N  N  17.389  69.314  37.980   1.355   1.304  -2.392  H6   RYK  39  
RYK  H7   H7   H  0  1  N  N  N  14.157  68.006  44.013   0.318  -3.722   1.029  H7   RYK  40  
RYK  H8   H8   H  0  1  N  N  N  15.414  66.737  43.827   0.702  -2.307   2.044  H8   RYK  41  
RYK  H9   H9   H  0  1  N  N  N  13.183  67.546  41.967   2.803  -3.366   1.539  H9   RYK  42  
RYK  H10  H10  H  0  1  N  N  N  13.731  65.910  42.467   2.381  -3.531  -0.179  H10  RYK  43  
RYK  H11  H11  H  0  1  N  N  N  13.224  65.576  40.050   4.871  -2.331   0.781  H11  RYK  44  
RYK  H12  H12  H  0  1  N  N  N  18.493  66.969  41.168   0.492  -0.050   2.109  H12  RYK  45  
RYK  H13  H13  H  0  1  N  N  N  15.295  65.057  35.726   7.134   1.905  -0.241  H13  RYK  46  
RYK  H14  H14  H  0  1  N  N  N  16.026  64.029  37.005   6.312   1.861   1.352  H14  RYK  47  
RYK  H15  H15  H  0  1  N  N  N  16.262  62.981  43.292  -4.301  -1.479   1.828  H15  RYK  48  
RYK  H16  H16  H  0  1  N  N  N  16.638  64.716  41.536  -1.860  -1.744   2.024  H16  RYK  49  
RYK  H17  H17  H  0  1  N  N  N  16.420  61.368  46.539  -6.089  -1.363   0.745  H17  RYK  50  
RYK  H18  H18  H  0  1  N  N  N  15.477  62.058  45.175  -6.140  -0.639   2.370  H18  RYK  51  
RYK  H19  H19  H  0  1  N  N  N  17.131  61.418  44.890  -7.384  -0.218   1.168  H19  RYK  52  
RYK  H20  H20  H  0  1  N  N  N  18.228  66.787  48.179  -3.101   2.507  -1.917  H20  RYK  53  
RYK  H21  H21  H  0  1  N  N  N  18.031  67.641  46.612  -4.747   1.870  -1.685  H21  RYK  54  
RYK  H22  H22  H  0  1  N  N  N  16.689  66.640  47.263  -4.465   3.628  -1.694  H22  RYK  55  
RYK  H23  H23  H  0  1  N  N  N  17.186  70.966  41.181  -3.300  -2.280  -1.818  H23  RYK  56  
RYK  H24  H24  H  0  1  N  N  N  18.355  70.300  42.371  -2.156  -2.716  -3.110  H24  RYK  57  
RYK  H25  H25  H  0  1  N  N  N  19.049  72.579  41.610  -3.358   0.053  -2.655  H25  RYK  58  
RYK  H26  H26  H  0  1  N  N  N  17.475  73.241  42.170  -2.214  -0.382  -3.947  H26  RYK  59  
RYK  H27  H27  H  0  1  N  N  N  18.644  72.575  43.360  -3.845  -1.094  -3.927  H27  RYK  60  
RYK  H28  H28  H  0  1  N  N  N  16.332  71.785  43.730  -1.091  -0.527  -1.677  H28  RYK  61  
#   #
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
RYK  C1   O1   SING  N  N   1  
RYK  C1   O2   SING  N  N   2  
RYK  O1   C3   SING  N  N   3  
RYK  O2   C2   SING  N  N   4  
RYK  C11  O3   SING  N  N   5  
RYK  C3   C2   DOUB  Y  N   6  
RYK  C3   C4   SING  Y  N   7  
RYK  C2   C10  SING  Y  N   8  
RYK  O3   C4   SING  N  N   9  
RYK  C4   C5   DOUB  Y  N  10  
RYK  C10  C9   DOUB  Y  N  11  
RYK  C5   C9   SING  Y  N  12  
RYK  C5   C6   SING  N  N  13  
RYK  C9   C8   SING  N  N  14  
RYK  C6   C13  SING  N  N  15  
RYK  C6   N1   SING  N  N  16  
RYK  C13  C20  SING  N  N  17  
RYK  C13  O4   SING  N  N  18  
RYK  C8   C7   SING  N  N  19  
RYK  C51  C52  SING  N  N  20  
RYK  C51  N49  SING  N  N  21  
RYK  C19  C20  DOUB  Y  N  22  
RYK  C19  C18  SING  Y  N  23  
RYK  N1   C7   SING  N  N  24  
RYK  N1   C12  SING  N  N  25  
RYK  C20  C15  SING  Y  N  26  
RYK  O4   C14  SING  N  N  27  
RYK  N49  C12  SING  N  N  28  
RYK  C12  O50  DOUB  N  N  29  
RYK  C18  C17  DOUB  Y  N  30  
RYK  C15  C14  SING  N  N  31  
RYK  C15  C16  DOUB  Y  N  32  
RYK  C17  C16  SING  Y  N  33  
RYK  C17  O7   SING  N  N  34  
RYK  C16  O6   SING  N  N  35  
RYK  C21  O7   SING  N  N  36  
RYK  O6   C48  SING  N  N  37  
RYK  C14  H1   SING  N  N  38  
RYK  C14  H2   SING  N  N  39  
RYK  C6   H3   SING  N  N  40  
RYK  C11  H4   SING  N  N  41  
RYK  C11  H5   SING  N  N  42  
RYK  C11  H6   SING  N  N  43  
RYK  C7   H7   SING  N  N  44  
RYK  C7   H8   SING  N  N  45  
RYK  C8   H9   SING  N  N  46  
RYK  C8   H10  SING  N  N  47  
RYK  C10  H11  SING  N  N  48  
RYK  C13  H12  SING  N  N  49  
RYK  C1   H13  SING  N  N  50  
RYK  C1   H14  SING  N  N  51  
RYK  C18  H15  SING  N  N  52  
RYK  C19  H16  SING  N  N  53  
RYK  C21  H17  SING  N  N  54  
RYK  C21  H18  SING  N  N  55  
RYK  C21  H19  SING  N  N  56  
RYK  C48  H20  SING  N  N  57  
RYK  C48  H21  SING  N  N  58  
RYK  C48  H22  SING  N  N  59  
RYK  C51  H23  SING  N  N  60  
RYK  C51  H24  SING  N  N  61  
RYK  C52  H25  SING  N  N  62  
RYK  C52  H26  SING  N  N  63  
RYK  C52  H27  SING  N  N  64  
RYK  N49  H28  SING  N  N  65  
#   #
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
RYK  InChI             InChI                 1.03   "InChI=1S/C24H28N2O7/c1-5-25-24(27)26-9-8-13-10-17-22(33-12-32-17)23(30-4)18(13)19(26)21-14-6-7-16(28-2)20(29-3)15(14)11-31-21/h6-7,10,19,21H,5,8-9,11-12H2,1-4H3,(H,25,27)/t19-,21+/m1/s1"  
RYK  InChIKey          InChI                 1.03   VMHFTRMCCSRTML-CTNGQTDRSA-N  
RYK  SMILES_CANONICAL  CACTVS                3.385  "CCNC(=O)N1CCc2cc3OCOc3c(OC)c2[C@@H]1[C@H]4OCc5c4ccc(OC)c5OC"  
RYK  SMILES            CACTVS                3.385  "CCNC(=O)N1CCc2cc3OCOc3c(OC)c2[CH]1[CH]4OCc5c4ccc(OC)c5OC"  
RYK  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCNC(=O)N1CCc2cc3c(c(c2[C@@H]1[C@@H]4c5ccc(c(c5CO4)OC)OC)OC)OCO3"  
RYK  SMILES            "OpenEye OEToolkits"  2.0.7  "CCNC(=O)N1CCc2cc3c(c(c2C1C4c5ccc(c(c5CO4)OC)OC)OC)OCO3"  
#
_pdbx_chem_comp_identifier.comp_id          RYK
_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       "(5~{R})-5-[(1~{S})-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-~{N}-ethyl-4-methoxy-7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
RYK  "Create component"  2020-11-03  PDBE  
RYK  "Initial release"   2021-07-07  RCSB  
##
