data_RH7
#

_chem_comp.id                                   RH7
_chem_comp.name                                 "methyl (5aS,8aS,10S)-8,8a,9,10-tetrahydro-5H-5a,10-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-b]pyrazine-7(6H)-carboxylate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H15 N3 O3"
_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                       261.276
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    RH7
_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       5QXO
_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
RH7  C13  C1   C  0  1  Y  N  N  29.818  48.847  -11.649  -2.472   0.794   0.164  C13  RH7   1  
RH7  C15  C2   C  0  1  Y  N  N  31.441  50.463  -12.221  -4.701   0.933   0.668  C15  RH7   2  
RH7  C01  C3   C  0  1  N  N  N  23.426  44.402   -9.318   5.897  -0.270   0.447  C01  RH7   3  
RH7  C03  C4   C  0  1  N  N  N  25.099  44.684  -10.916   3.641   0.334  -0.044  C03  RH7   4  
RH7  C06  C5   C  0  1  N  N  N  26.971  45.254  -12.652   1.646  -1.043   0.585  C06  RH7   5  
RH7  C07  C6   C  0  1  N  N  S  27.884  46.619  -12.661   0.171  -0.651   0.799  C07  RH7   6  
RH7  C08  C7   C  0  1  N  N  N  28.986  46.454  -13.413  -0.729  -1.834   0.375  C08  RH7   7  
RH7  C09  C8   C  0  1  N  N  S  30.132  46.509  -12.612  -1.493  -1.281  -0.859  C09  RH7   8  
RH7  C11  C9   C  0  1  N  N  S  28.210  46.863  -11.287  -0.073   0.405  -0.307  C11  RH7   9  
RH7  C12  C10  C  0  1  N  N  N  28.513  48.346  -10.944  -1.103   1.433   0.133  C12  RH7  10  
RH7  C16  C11  C  0  1  Y  N  N  32.150  49.507  -13.003  -4.892  -0.349   0.183  C16  RH7  11  
RH7  C18  C12  C  0  1  Y  N  N  30.606  47.866  -12.482  -2.663  -0.488  -0.315  C18  RH7  12  
RH7  C19  C13  C  0  1  N  N  N  27.039  46.239  -10.359   1.294   1.018  -0.586  C19  RH7  13  
RH7  N05  N1   N  0  1  N  N  N  26.273  45.356  -11.320   2.310   0.122  -0.017  N05  RH7  14  
RH7  N14  N2   N  0  1  Y  N  N  30.302  50.116  -11.565  -3.497   1.476   0.647  N14  RH7  15  
RH7  N17  N3   N  0  1  Y  N  N  31.726  48.259  -13.121  -3.867  -1.031  -0.298  N17  RH7  16  
RH7  O02  O1   O  0  1  N  N  N  24.627  45.052   -9.666   4.477  -0.563   0.512  O02  RH7  17  
RH7  O04  O2   O  0  1  N  N  N  24.615  43.880  -11.621   4.086   1.335  -0.570  O04  RH7  18  
RH7  O10  O3   O  0  1  N  N  N  29.541  46.043  -11.142  -0.568  -0.327  -1.438  O10  RH7  19  
RH7  H1   H1   H  0  1  N  N  N  31.812  51.475  -12.148  -5.537   1.489   1.065  H1   RH7  20  
RH7  H2   H2   H  0  1  N  N  N  23.104  44.735   -8.320   6.097   0.673   0.957  H2   RH7  21  
RH7  H3   H3   H  0  1  N  N  N  22.648  44.650  -10.055   6.456  -1.071   0.930  H3   RH7  22  
RH7  H4   H4   H  0  1  N  N  N  23.588  43.314   -9.307   6.204  -0.191  -0.596  H4   RH7  23  
RH7  H5   H5   H  0  1  N  N  N  26.250  45.250  -13.482   2.111  -1.283   1.541  H5   RH7  24  
RH7  H6   H6   H  0  1  N  N  N  27.599  44.352  -12.707   1.712  -1.898  -0.087  H6   RH7  25  
RH7  H7   H7   H  0  1  N  N  N  27.253  47.433  -13.048  -0.033  -0.282   1.804  H7   RH7  26  
RH7  H8   H8   H  0  1  N  N  N  28.940  45.476  -13.915  -0.124  -2.697   0.097  H8   RH7  27  
RH7  H9   H9   H  0  1  N  N  N  29.033  47.252  -14.169  -1.425  -2.092   1.173  H9   RH7  28  
RH7  H10  H10  H  0  1  N  N  N  30.922  45.813  -12.931  -1.800  -2.064  -1.553  H10  RH7  29  
RH7  H11  H11  H  0  1  N  N  N  28.636  48.442   -9.855  -1.107   2.267  -0.568  H11  RH7  30  
RH7  H12  H12  H  0  1  N  N  N  27.668  48.968  -11.274  -0.850   1.797   1.129  H12  RH7  31  
RH7  H13  H13  H  0  1  N  N  N  33.054  49.807  -13.511  -5.877  -0.792   0.198  H13  RH7  32  
RH7  H14  H14  H  0  1  N  N  N  26.394  47.031   -9.951   1.444   1.113  -1.661  H14  RH7  33  
RH7  H15  H15  H  0  1  N  N  N  27.462  45.649   -9.533   1.361   2.000  -0.116  H15  RH7  34  
#   #
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
RH7  C08  C07  SING  N  N   1  
RH7  C08  C09  SING  N  N   2  
RH7  N17  C16  DOUB  Y  N   3  
RH7  N17  C18  SING  Y  N   4  
RH7  C16  C15  SING  Y  N   5  
RH7  C07  C06  SING  N  N   6  
RH7  C07  C11  SING  N  N   7  
RH7  C06  N05  SING  N  N   8  
RH7  C09  C18  SING  N  N   9  
RH7  C09  O10  SING  N  N  10  
RH7  C18  C13  DOUB  Y  N  11  
RH7  C15  N14  DOUB  Y  N  12  
RH7  C13  N14  SING  Y  N  13  
RH7  C13  C12  SING  N  N  14  
RH7  O04  C03  DOUB  N  N  15  
RH7  N05  C03  SING  N  N  16  
RH7  N05  C19  SING  N  N  17  
RH7  C11  O10  SING  N  N  18  
RH7  C11  C12  SING  N  N  19  
RH7  C11  C19  SING  N  N  20  
RH7  C03  O02  SING  N  N  21  
RH7  O02  C01  SING  N  N  22  
RH7  C15  H1   SING  N  N  23  
RH7  C01  H2   SING  N  N  24  
RH7  C01  H3   SING  N  N  25  
RH7  C01  H4   SING  N  N  26  
RH7  C06  H5   SING  N  N  27  
RH7  C06  H6   SING  N  N  28  
RH7  C07  H7   SING  N  N  29  
RH7  C08  H8   SING  N  N  30  
RH7  C08  H9   SING  N  N  31  
RH7  C09  H10  SING  N  N  32  
RH7  C12  H11  SING  N  N  33  
RH7  C12  H12  SING  N  N  34  
RH7  C16  H13  SING  N  N  35  
RH7  C19  H14  SING  N  N  36  
RH7  C19  H15  SING  N  N  37  
#   #
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
RH7  SMILES            ACDLabs               12.01  "c41nccnc1C3CC2CN(C(OC)=O)CC2(O3)C4"  
RH7  InChI             InChI                 1.03   "InChI=1S/C13H15N3O3/c1-18-12(17)16-6-8-4-10-11-9(14-2-3-15-11)5-13(8,7-16)19-10/h2-3,8,10H,4-7H2,1H3/t8-,10-,13+/m0/s1"  
RH7  InChIKey          InChI                 1.03   CTKPJJRUGQCIDS-GMOODISLSA-N  
RH7  SMILES_CANONICAL  CACTVS                3.385  "COC(=O)N1C[C@@H]2C[C@@H]3O[C@@]2(C1)Cc4nccnc34"  
RH7  SMILES            CACTVS                3.385  "COC(=O)N1C[CH]2C[CH]3O[C]2(C1)Cc4nccnc34"  
RH7  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "COC(=O)N1C[C@@H]2C[C@H]3c4c(nccn4)C[C@]2(C1)O3"  
RH7  SMILES            "OpenEye OEToolkits"  2.0.6  "COC(=O)N1CC2CC3c4c(nccn4)CC2(C1)O3"  
#
_pdbx_chem_comp_identifier.comp_id          RH7
_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       "methyl (5aS,8aS,10S)-8,8a,9,10-tetrahydro-5H-5a,10-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-b]pyrazine-7(6H)-carboxylate"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
RH7  "Create component"  2020-02-12  RCSB  
RH7  "Initial release"   2020-04-08  RCSB  
##
