data_RGM
#

_chem_comp.id                                   RGM
_chem_comp.name                                 "(3aS,8S,9aS)-2-acetyl-10-methyl-2,3,6,8,9,9a-hexahydro-3a,8-epiminocyclohepta[1,2-c:4,5-c']dipyrrol-4(1H)-one"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H17 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                       259.304
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    RGM
_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       5QXK
_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
RGM  C10  C1   C  0  1  N  N  N  27.652  48.288  -10.655  -0.946  -1.242  -0.417  C10  RGM   1  
RGM  C13  C2   C  0  1  Y  N  N  29.432  50.223  -10.952  -3.528  -0.962  -0.690  C13  RGM   2  
RGM  C15  C3   C  0  1  Y  N  N  31.052  48.984  -11.906  -3.653   1.087   0.208  C15  RGM   3  
RGM  C17  C4   C  0  1  N  N  N  24.595  44.352  -11.109   3.847  -0.133   0.046  C17  RGM   4  
RGM  C01  C5   C  0  1  N  N  N  29.304  46.165   -9.695  -0.913  -0.524   2.176  C01  RGM   5  
RGM  C03  C6   C  0  1  N  N  S  29.767  46.621  -11.923  -1.141   1.468   0.776  C03  RGM   6  
RGM  C04  C7   C  0  1  N  N  N  28.841  46.382  -12.881  -0.400   2.005  -0.479  C04  RGM   7  
RGM  C05  C8   C  0  1  N  N  S  27.565  46.481  -12.358   0.387   0.799  -1.028  C05  RGM   8  
RGM  C06  C9   C  0  1  N  N  N  26.687  45.075  -12.494   1.895   1.088  -0.935  C06  RGM   9  
RGM  C08  C10  C  0  1  N  N  N  26.369  46.046  -10.226   1.518  -1.016   0.136  C08  RGM  10  
RGM  C09  C11  C  0  1  N  N  S  27.613  46.741  -10.953   0.173  -0.320   0.020  C09  RGM  11  
RGM  C12  C12  C  0  1  Y  N  N  28.959  48.922  -11.062  -2.272  -0.601  -0.333  C12  RGM  12  
RGM  C16  C13  C  0  1  Y  N  N  29.983  48.112  -11.662  -2.374   0.755   0.260  C16  RGM  13  
RGM  C18  C14  C  0  1  N  N  N  23.838  44.567   -9.799   4.792   0.962  -0.377  C18  RGM  14  
RGM  N02  N1   N  0  1  N  N  N  28.897  46.066  -10.649  -0.221   0.386   1.254  N02  RGM  15  
RGM  N07  N2   N  0  1  N  N  N  25.787  45.099  -11.291   2.531  -0.032  -0.230  N07  RGM  16  
RGM  N14  N3   N  0  1  Y  N  N  30.695  50.218  -11.468  -4.358   0.057  -0.364  N14  RGM  17  
RGM  O11  O1   O  0  1  N  N  N  26.744  48.893  -10.166  -0.771  -2.380  -0.799  O11  RGM  18  
RGM  O19  O2   O  0  1  N  N  N  24.227  43.610  -11.974   4.270  -1.105   0.635  O19  RGM  19  
RGM  H1   H1   H  0  1  N  N  N  28.905  51.071  -10.540  -3.816  -1.894  -1.152  H1   RGM  20  
RGM  H2   H2   H  0  1  N  N  N  31.995  48.721  -12.362  -4.074   2.017   0.559  H2   RGM  21  
RGM  H3   H3   H  0  1  N  N  N  28.606  45.749   -8.953  -1.757  -0.987   1.665  H3   RGM  22  
RGM  H4   H4   H  0  1  N  N  N  30.259  45.621   -9.646  -0.221  -1.298   2.509  H4   RGM  23  
RGM  H5   H5   H  0  1  N  N  N  29.477  47.230   -9.479  -1.273   0.037   3.039  H5   RGM  24  
RGM  H6   H6   H  0  1  N  N  N  30.713  46.069  -12.025  -1.360   2.224   1.530  H6   RGM  25  
RGM  H7   H7   H  0  1  N  N  N  28.990  45.369  -13.283  -1.122   2.354  -1.216  H7   RGM  26  
RGM  H8   H8   H  0  1  N  N  N  28.959  47.118  -13.690   0.283   2.810  -0.205  H8   RGM  27  
RGM  H9   H9   H  0  1  N  N  N  26.994  47.271  -12.869   0.068   0.513  -2.030  H9   RGM  28  
RGM  H10  H10  H  0  1  N  N  N  26.099  45.068  -13.424   2.315   1.180  -1.936  H10  RGM  29  
RGM  H11  H11  H  0  1  N  N  N  27.348  44.196  -12.472   2.059   2.013  -0.381  H11  RGM  30  
RGM  H12  H12  H  0  1  N  N  N  25.625  46.797   -9.924   1.676  -1.354   1.160  H12  RGM  31  
RGM  H13  H13  H  0  1  N  N  N  26.700  45.482   -9.342   1.561  -1.863  -0.549  H13  RGM  32  
RGM  H14  H14  H  0  1  N  N  N  22.931  43.944   -9.792   4.234   1.746  -0.889  H14  RGM  33  
RGM  H15  H15  H  0  1  N  N  N  24.482  44.286   -8.953   5.281   1.380   0.502  H15  RGM  34  
RGM  H16  H16  H  0  1  N  N  N  23.555  45.626   -9.709   5.544   0.552  -1.052  H16  RGM  35  
RGM  H18  H18  H  0  1  N  N  N  31.285  51.024  -11.517  -5.316   0.059  -0.514  H18  RGM  36  
#   #
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
RGM  C04  C05  SING  N  N   1  
RGM  C04  C03  SING  N  N   2  
RGM  C06  C05  SING  N  N   3  
RGM  C06  N07  SING  N  N   4  
RGM  C05  C09  SING  N  N   5  
RGM  O19  C17  DOUB  N  N   6  
RGM  C03  C16  SING  N  N   7  
RGM  C03  N02  SING  N  N   8  
RGM  C15  C16  DOUB  Y  N   9  
RGM  C15  N14  SING  Y  N  10  
RGM  C16  C12  SING  Y  N  11  
RGM  N14  C13  SING  Y  N  12  
RGM  N07  C17  SING  N  N  13  
RGM  N07  C08  SING  N  N  14  
RGM  C17  C18  SING  N  N  15  
RGM  C12  C13  DOUB  Y  N  16  
RGM  C12  C10  SING  N  N  17  
RGM  C09  C10  SING  N  N  18  
RGM  C09  N02  SING  N  N  19  
RGM  C09  C08  SING  N  N  20  
RGM  C10  O11  DOUB  N  N  21  
RGM  N02  C01  SING  N  N  22  
RGM  C13  H1   SING  N  N  23  
RGM  C15  H2   SING  N  N  24  
RGM  C01  H3   SING  N  N  25  
RGM  C01  H4   SING  N  N  26  
RGM  C01  H5   SING  N  N  27  
RGM  C03  H6   SING  N  N  28  
RGM  C04  H7   SING  N  N  29  
RGM  C04  H8   SING  N  N  30  
RGM  C05  H9   SING  N  N  31  
RGM  C06  H10  SING  N  N  32  
RGM  C06  H11  SING  N  N  33  
RGM  C08  H12  SING  N  N  34  
RGM  C08  H13  SING  N  N  35  
RGM  C18  H14  SING  N  N  36  
RGM  C18  H15  SING  N  N  37  
RGM  C18  H16  SING  N  N  38  
RGM  N14  H18  SING  N  N  39  
#   #
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
RGM  SMILES            ACDLabs               12.01  "C1(=O)C43C(CC(c2cncc12)N3C)CN(C(C)=O)C4"  
RGM  InChI             InChI                 1.03   "InChI=1S/C14H17N3O2/c1-8(18)17-6-9-3-12-10-4-15-5-11(10)13(19)14(9,7-17)16(12)2/h4-5,9,12,15H,3,6-7H2,1-2H3/t9-,12-,14+/m0/s1"  
RGM  InChIKey          InChI                 1.03   CPZLROCUKBXZER-DUFXMDAXSA-N  
RGM  SMILES_CANONICAL  CACTVS                3.385  "CN1[C@H]2C[C@H]3CN(C[C@@]13C(=O)c4c[nH]cc24)C(C)=O"  
RGM  SMILES            CACTVS                3.385  "CN1[CH]2C[CH]3CN(C[C]13C(=O)c4c[nH]cc24)C(C)=O"  
RGM  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CC(=O)N1C[C@@H]2C[C@H]3c4c[nH]cc4C(=O)[C@]2(C1)N3C"  
RGM  SMILES            "OpenEye OEToolkits"  2.0.6  "CC(=O)N1CC2CC3c4c[nH]cc4C(=O)C2(C1)N3C"  
#
_pdbx_chem_comp_identifier.comp_id          RGM
_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       "(3aS,8S,9aS)-2-acetyl-10-methyl-2,3,6,8,9,9a-hexahydro-3a,8-epiminocyclohepta[1,2-c:4,5-c']dipyrrol-4(1H)-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
RGM  "Create component"  2020-02-12  RCSB  
RGM  "Initial release"   2020-04-08  RCSB  
##
