data_RYG
#

_chem_comp.id                                   RYG
_chem_comp.name                                 "~{N}-[(3~{R})-2-oxidanylideneazepan-3-yl]furan-2-carboxamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H14 N2 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-03-02
_chem_comp.pdbx_modified_date                   2020-06-26
_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                       222.240
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    RYG
_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       5R53
_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
RYG  N1   N1   N  0  1  N  N  N   8.782  22.961   1.199  -0.254   0.516  -0.166  N1   RYG   1  
RYG  C4   C1   C  0  1  Y  N  N   4.331  21.947   0.590  -4.457   0.738  -0.691  C4   RYG   2  
RYG  C5   C2   C  0  1  N  N  N   7.601  22.799   1.795  -1.179  -0.198   0.506  C5   RYG   3  
RYG  C6   C3   C  0  1  N  N  R   9.953  23.469   1.919   1.169   0.329   0.127  C6   RYG   4  
RYG  C7   C4   C  0  1  N  N  N   9.653  24.828   2.567   1.942   1.596  -0.249  C7   RYG   5  
RYG  C8   C5   C  0  1  N  N  N  10.780  25.859   2.597   3.228   1.699   0.551  C8   RYG   6  
RYG  C10  C6   C  0  1  N  N  N  12.649  24.123   2.834   3.743  -0.755   0.649  C10  RYG   7  
RYG  C1   C7   C  0  1  Y  N  N   4.981  22.070  -0.628  -4.819  -0.181   0.232  C1   RYG   8  
RYG  C11  C8   C  0  1  N  N  N  11.140  23.475   0.959   1.711  -0.824  -0.691  C11  RYG   9  
RYG  C2   C9   C  0  1  Y  N  N   6.359  22.304  -0.401  -3.639  -0.667   0.816  C2   RYG  10  
RYG  C3   C10  C  0  1  Y  N  N   6.486  22.454   1.030  -2.604  -0.012   0.213  C3   RYG  11  
RYG  C9   C11  C  0  1  N  N  N  12.047  25.429   3.308   4.245   0.624   0.216  C9   RYG  12  
RYG  N2   N2   N  0  1  N  N  N  12.338  23.804   1.444   2.922  -1.319  -0.434  N2   RYG  13  
RYG  O1   O1   O  0  1  Y  N  N   5.236  22.216   1.596  -3.121   0.837  -0.699  O1   RYG  14  
RYG  O2   O2   O  0  1  N  N  N   7.458  22.989   3.003  -0.832  -0.998   1.356  O2   RYG  15  
RYG  O3   O3   O  0  1  N  N  N  10.968  23.173  -0.222   1.040  -1.299  -1.583  O3   RYG  16  
RYG  H1   H1   H  0  1  N  N  N   8.872  22.729   0.231  -0.530   1.150  -0.845  H1   RYG  17  
RYG  H2   H2   H  0  1  N  N  N   3.292  21.685   0.728  -5.133   1.298  -1.321  H2   RYG  18  
RYG  H3   H3   H  0  1  N  N  N  10.189  22.765   2.730   1.301   0.122   1.189  H3   RYG  19  
RYG  H4   H4   H  0  1  N  N  N   8.811  25.276   2.019   2.182   1.568  -1.312  H4   RYG  20  
RYG  H5   H5   H  0  1  N  N  N   9.353  24.638   3.608   1.321   2.469  -0.045  H5   RYG  21  
RYG  H6   H6   H  0  1  N  N  N  11.043  26.103   1.557   3.678   2.674   0.363  H6   RYG  22  
RYG  H7   H7   H  0  1  N  N  N  10.400  26.760   3.100   2.984   1.630   1.611  H7   RYG  23  
RYG  H8   H8   H  0  1  N  N  N  12.265  23.312   3.471   4.594  -1.410   0.842  H8   RYG  24  
RYG  H9   H9   H  0  1  N  N  N  13.742  24.186   2.940   3.143  -0.659   1.554  H9   RYG  25  
RYG  H10  H10  H  0  1  N  N  N   4.511  21.999  -1.598  -5.827  -0.484   0.474  H10  RYG  26  
RYG  H11  H11  H  0  1  N  N  N   7.146  22.359  -1.139  -3.565  -1.414   1.592  H11  RYG  27  
RYG  H12  H12  H  0  1  N  N  N  12.799  26.219   3.168   4.422   0.619  -0.859  H12  RYG  28  
RYG  H13  H13  H  0  1  N  N  N  11.817  25.327   4.379   5.181   0.843   0.732  H13  RYG  29  
RYG  H14  H14  H  0  1  N  N  N  13.096  23.835   0.793   3.264  -2.056  -0.965  H14  RYG  30  
#   #
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
RYG  C1   C2   SING  Y  N   1  
RYG  C1   C4   DOUB  Y  N   2  
RYG  C2   C3   DOUB  Y  N   3  
RYG  O3   C11  DOUB  N  N   4  
RYG  C4   O1   SING  Y  N   5  
RYG  C11  N2   SING  N  N   6  
RYG  C11  C6   SING  N  N   7  
RYG  C3   O1   SING  Y  N   8  
RYG  C3   C5   SING  N  N   9  
RYG  N1   C5   SING  N  N  10  
RYG  N1   C6   SING  N  N  11  
RYG  N2   C10  SING  N  N  12  
RYG  C5   O2   DOUB  N  N  13  
RYG  C6   C7   SING  N  N  14  
RYG  C7   C8   SING  N  N  15  
RYG  C8   C9   SING  N  N  16  
RYG  C10  C9   SING  N  N  17  
RYG  N1   H1   SING  N  N  18  
RYG  C4   H2   SING  N  N  19  
RYG  C6   H3   SING  N  N  20  
RYG  C7   H4   SING  N  N  21  
RYG  C7   H5   SING  N  N  22  
RYG  C8   H6   SING  N  N  23  
RYG  C8   H7   SING  N  N  24  
RYG  C10  H8   SING  N  N  25  
RYG  C10  H9   SING  N  N  26  
RYG  C1   H10  SING  N  N  27  
RYG  C2   H11  SING  N  N  28  
RYG  C9   H12  SING  N  N  29  
RYG  C9   H13  SING  N  N  30  
RYG  N2   H14  SING  N  N  31  
#   #
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
RYG  InChI             InChI                 1.03   "InChI=1S/C11H14N2O3/c14-10-8(4-1-2-6-12-10)13-11(15)9-5-3-7-16-9/h3,5,7-8H,1-2,4,6H2,(H,12,14)(H,13,15)/t8-/m1/s1"  
RYG  InChIKey          InChI                 1.03   KMCPPIBDTMYPRI-MRVPVSSYSA-N  
RYG  SMILES_CANONICAL  CACTVS                3.385  "O=C1NCCCC[C@H]1NC(=O)c2occc2"  
RYG  SMILES            CACTVS                3.385  "O=C1NCCCC[CH]1NC(=O)c2occc2"  
RYG  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1cc(oc1)C(=O)N[C@@H]2CCCCNC2=O"  
RYG  SMILES            "OpenEye OEToolkits"  2.0.6  "c1cc(oc1)C(=O)NC2CCCCNC2=O"  
#
_pdbx_chem_comp_identifier.comp_id          RYG
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "~{N}-[(3~{R})-2-oxidanylideneazepan-3-yl]furan-2-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
RYG  "Create component"  2020-03-02  RCSB  
RYG  "Initial release"   2020-07-01  RCSB  
##
