data_RHG
#

_chem_comp.id                                   RHG
_chem_comp.name                                 "(3aR,8S,9aS)-2-[(trifluoromethyl)sulfonyl]decahydro-3a,8-epoxypyrrolo[3,4-c]azocine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H15 F3 N2 O3 S"
_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                       300.298
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    RHG
_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       5QXN
_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
RHG  C10  C1   C  0  1  N  N  N  3.635  33.807  -0.774   4.681  -0.742   0.078  C10  RHG   1  
RHG  C13  C2   C  0  1  N  N  R  5.209  31.525  -1.693   1.648  -0.411  -0.333  C13  RHG   2  
RHG  C05  C3   C  0  1  N  N  N  4.890  29.160  -1.326   0.164   1.079   0.775  C05  RHG   3  
RHG  C06  C4   C  0  1  N  N  S  4.191  30.551  -1.313   1.285   0.098   1.143  C06  RHG   4  
RHG  C07  C5   C  0  1  N  N  N  3.146  30.682  -2.347   2.613   0.771   1.548  C07  RHG   5  
RHG  C08  C6   C  0  1  N  N  S  3.286  32.083  -2.731   3.222   1.252   0.252  C08  RHG   6  
RHG  C09  C7   C  0  1  N  N  N  2.703  33.012  -1.685   4.632   0.738  -0.160  C09  RHG   7  
RHG  C12  C8   C  0  1  N  N  N  5.546  32.391  -0.531   2.526  -1.594   0.068  C12  RHG   8  
RHG  C14  C9   C  0  1  N  N  N  6.422  30.778  -2.211   0.293  -0.603  -0.936  C14  RHG   9  
RHG  C16  C10  C  0  1  N  N  N  7.708  26.995  -1.405  -3.095  -0.560   0.451  C16  RHG  10  
RHG  F17  F1   F  0  1  N  N  N  7.920  25.745  -1.985  -4.472  -0.444   0.233  F17  RHG  11  
RHG  F18  F2   F  0  1  N  N  N  8.901  27.493  -0.888  -2.808  -0.267   1.789  F18  RHG  12  
RHG  F19  F3   F  0  1  N  N  N  6.794  26.892  -0.406  -2.685  -1.866   0.162  F19  RHG  13  
RHG  N04  N1   N  0  1  N  N  N  6.221  29.368  -1.919  -0.612   0.363  -0.268  N04  RHG  14  
RHG  N11  N2   N  0  1  N  N  N  4.531  33.126   0.166   3.758  -1.559  -0.687  N11  RHG  15  
RHG  O01  O1   O  0  1  N  N  N  6.280  27.389  -3.635  -2.330   0.211  -1.986  O01  RHG  16  
RHG  O03  O2   O  0  1  N  N  N  8.216  28.629  -3.498  -2.463   1.943  -0.224  O03  RHG  17  
RHG  O15  O3   O  0  1  N  N  N  4.688  32.311  -2.762   2.359   0.753  -0.784  O15  RHG  18  
RHG  S02  S1   S  0  1  N  N  N  7.117  28.103  -2.660  -2.212   0.603  -0.625  S02  RHG  19  
RHG  H1   H1   H  0  1  N  N  N  4.274  34.413  -1.432   5.693  -1.084  -0.138  H1   RHG  20  
RHG  H2   H2   H  0  1  N  N  N  2.995  34.469  -0.173   4.488  -0.918   1.137  H2   RHG  21  
RHG  H3   H3   H  0  1  N  N  N  4.310  28.449  -1.933  -0.462   1.285   1.643  H3   RHG  22  
RHG  H4   H4   H  0  1  N  N  N  4.987  28.773  -0.301   0.581   2.004   0.378  H4   RHG  23  
RHG  H5   H5   H  0  1  N  N  N  3.788  30.761  -0.311   0.963  -0.692   1.820  H5   RHG  24  
RHG  H6   H6   H  0  1  N  N  N  2.147  30.477  -1.936   2.422   1.614   2.213  H6   RHG  25  
RHG  H7   H7   H  0  1  N  N  N  3.337  30.012  -3.198   3.270   0.049   2.033  H7   RHG  26  
RHG  H8   H8   H  0  1  N  N  N  2.822  32.273  -3.710   3.209   2.342   0.225  H8   RHG  27  
RHG  H9   H9   H  0  1  N  N  N  2.080  33.744  -2.220   5.394   1.233   0.442  H9   RHG  28  
RHG  H10  H10  H  0  1  N  N  N  2.067  32.397  -1.032   4.805   0.947  -1.216  H10  RHG  29  
RHG  H11  H11  H  0  1  N  N  N  6.027  31.740   0.214   2.751  -1.535   1.132  H11  RHG  30  
RHG  H12  H12  H  0  1  N  N  N  6.273  33.132  -0.895   1.999  -2.524  -0.141  H12  RHG  31  
RHG  H13  H13  H  0  1  N  N  N  7.330  31.141  -1.707   0.329  -0.402  -2.007  H13  RHG  32  
RHG  H14  H14  H  0  1  N  N  N  6.520  30.927  -3.296  -0.053  -1.621  -0.759  H14  RHG  33  
RHG  H15  H15  H  0  1  N  N  N  4.967  33.807   0.754   3.608  -1.171  -1.607  H15  RHG  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
RHG  O01  S02  DOUB  N  N   1  
RHG  O03  S02  DOUB  N  N   2  
RHG  O15  C08  SING  N  N   3  
RHG  O15  C13  SING  N  N   4  
RHG  C08  C07  SING  N  N   5  
RHG  C08  C09  SING  N  N   6  
RHG  S02  N04  SING  N  N   7  
RHG  S02  C16  SING  N  N   8  
RHG  C07  C06  SING  N  N   9  
RHG  C14  N04  SING  N  N  10  
RHG  C14  C13  SING  N  N  11  
RHG  F17  C16  SING  N  N  12  
RHG  N04  C05  SING  N  N  13  
RHG  C13  C06  SING  N  N  14  
RHG  C13  C12  SING  N  N  15  
RHG  C09  C10  SING  N  N  16  
RHG  C16  F18  SING  N  N  17  
RHG  C16  F19  SING  N  N  18  
RHG  C05  C06  SING  N  N  19  
RHG  C10  N11  SING  N  N  20  
RHG  C12  N11  SING  N  N  21  
RHG  C10  H1   SING  N  N  22  
RHG  C10  H2   SING  N  N  23  
RHG  C05  H3   SING  N  N  24  
RHG  C05  H4   SING  N  N  25  
RHG  C06  H5   SING  N  N  26  
RHG  C07  H6   SING  N  N  27  
RHG  C07  H7   SING  N  N  28  
RHG  C08  H8   SING  N  N  29  
RHG  C09  H9   SING  N  N  30  
RHG  C09  H10  SING  N  N  31  
RHG  C12  H11  SING  N  N  32  
RHG  C12  H12  SING  N  N  33  
RHG  C14  H13  SING  N  N  34  
RHG  C14  H14  SING  N  N  35  
RHG  N11  H15  SING  N  N  36  
#   #
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
RHG  SMILES            ACDLabs               12.01  "C2NCC13C(CN(C1)S(C(F)(F)F)(=O)=O)CC(C2)O3"  
RHG  InChI             InChI                 1.03   "InChI=1S/C10H15F3N2O3S/c11-10(12,13)19(16,17)15-4-7-3-8-1-2-14-5-9(7,6-15)18-8/h7-8,14H,1-6H2/t7-,8+,9+/m0/s1"  
RHG  InChIKey          InChI                 1.03   SDCYRSFOCAJCPQ-DJLDLDEBSA-N  
RHG  SMILES_CANONICAL  CACTVS                3.385  "FC(F)(F)[S](=O)(=O)N1C[C@@H]2C[C@H]3CCNC[C@]2(C1)O3"  
RHG  SMILES            CACTVS                3.385  "FC(F)(F)[S](=O)(=O)N1C[CH]2C[CH]3CCNC[C]2(C1)O3"  
RHG  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "C1CNC[C@@]23CN(C[C@@H]2C[C@@H]1O3)S(=O)(=O)C(F)(F)F"  
RHG  SMILES            "OpenEye OEToolkits"  2.0.6  "C1CNCC23CN(CC2CC1O3)S(=O)(=O)C(F)(F)F"  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
RHG  "SYSTEMATIC NAME"  ACDLabs               12.01  "(3aR,8S,9aS)-2-[(trifluoromethyl)sulfonyl]decahydro-3a,8-epoxypyrrolo[3,4-c]azocine"  
RHG  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "(1~{R},5~{S},7~{S})-3-(trifluoromethylsulfonyl)-12-oxa-3,10-diazatricyclo[5.4.1.0^{1,5}]dodecane"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
RHG  "Create component"  2020-02-12  RCSB  
RHG  "Initial release"   2020-04-08  RCSB  
##
