data_JJQ
#

_chem_comp.id                                   JJQ
_chem_comp.name                                 "(3~{a}~{R},8~{b}~{S})-2,2,3~{a},8~{b}-tetramethyl-3,4-dihydro-1~{H}-pyrrolo[2,3-b]indole"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H20 N2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-02-28
_chem_comp.pdbx_modified_date                   2019-07-26
_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                       216.322
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JJQ
_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       6QUW
_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
JJQ  C4   C1   C  0  1  N  N  N  -6.530  -17.056  28.183   1.058   1.353   0.061  C4   JJQ   1  
JJQ  C5   C2   C  0  1  N  N  N  -5.145  -19.109  27.633   0.468   0.140   2.228  C5   JJQ   2  
JJQ  C6   C3   C  0  1  Y  N  N  -4.967  -16.868  25.035  -1.565  -0.718  -0.463  C6   JJQ   3  
JJQ  C7   C4   C  0  1  Y  N  N  -7.048  -18.065  25.153  -2.140   1.317   0.678  C7   JJQ   4  
JJQ  C10  C5   C  0  1  N  N  N  -3.089  -16.895  28.115   1.301  -2.091   0.972  C10  JJQ   5  
JJQ  C13  C6   C  0  1  Y  N  N  -7.242  -17.819  23.800  -3.437   1.222   0.211  C13  JJQ   6  
JJQ  C15  C7   C  0  1  N  N  N  -7.370  -14.906  27.103   2.895   1.419  -1.682  C15  JJQ   7  
JJQ  C1   C8   C  0  1  N  N  S  -5.466  -17.665  27.221   0.249   0.212   0.715  C1   JJQ   8  
JJQ  C11  C9   C  0  1  N  N  N  -6.395  -15.525  28.104   2.288   0.618  -0.528  C11  JJQ   9  
JJQ  C12  C10  C  0  1  Y  N  N  -5.149  -16.623  23.673  -2.878  -0.807  -0.930  C12  JJQ  10  
JJQ  C14  C11  C  0  1  N  N  N  -6.650  -14.873  29.461   3.335   0.362   0.558  C14  JJQ  11  
JJQ  C16  C12  C  0  1  Y  N  N  -6.297  -17.115  23.065  -3.803   0.158  -0.593  C16  JJQ  12  
JJQ  C2   C13  C  0  1  Y  N  N  -5.892  -17.605  25.773  -1.209   0.352   0.344  C2   JJQ  13  
JJQ  C3   C14  C  0  1  N  N  R  -4.297  -16.616  27.238   0.710  -1.074  -0.007  C3   JJQ  14  
JJQ  N8   N1   N  0  1  N  N  N  -3.906  -16.461  25.841  -0.491  -1.583  -0.675  N8   JJQ  15  
JJQ  N9   N2   N  0  1  N  N  N  -4.946  -15.309  27.659   1.716  -0.660  -1.021  N9   JJQ  16  
JJQ  H1   H1   H  0  1  N  N  N  -7.539  -17.362  27.870   0.480   1.832  -0.730  H1   JJQ  17  
JJQ  H2   H2   H  0  1  N  N  N  -6.346  -17.398  29.212   1.367   2.084   0.808  H2   JJQ  18  
JJQ  H3   H3   H  0  1  N  N  N  -4.838  -19.130  28.689   1.528  -0.000   2.435  H3   JJQ  19  
JJQ  H4   H4   H  0  1  N  N  N  -6.039  -19.736  27.499   0.127   1.068   2.688  H4   JJQ  20  
JJQ  H5   H5   H  0  1  N  N  N  -4.328  -19.496  27.006  -0.097  -0.697   2.638  H5   JJQ  21  
JJQ  H6   H6   H  0  1  N  N  N  -7.789  -18.609  25.719  -1.853   2.148   1.305  H6   JJQ  22  
JJQ  H7   H7   H  0  1  N  N  N  -3.412  -17.007  29.160   0.541  -2.383   1.695  H7   JJQ  23  
JJQ  H8   H8   H  0  1  N  N  N  -2.600  -17.822  27.781   1.639  -2.970   0.423  H8   JJQ  24  
JJQ  H9   H9   H  0  1  N  N  N  -2.379  -16.058  28.039   2.147  -1.642   1.494  H9   JJQ  25  
JJQ  H10  H10  H  0  1  N  N  N  -8.137  -18.179  23.314  -4.164   1.977   0.473  H10  JJQ  26  
JJQ  H11  H11  H  0  1  N  N  N  -8.402  -15.074  27.444   3.209   2.398  -1.319  H11  JJQ  27  
JJQ  H12  H12  H  0  1  N  N  N  -7.180  -13.825  27.027   3.757   0.885  -2.081  H12  JJQ  28  
JJQ  H13  H13  H  0  1  N  N  N  -7.229  -15.373  26.117   2.150   1.545  -2.468  H13  JJQ  29  
JJQ  H14  H14  H  0  1  N  N  N  -4.417  -16.066  23.107  -3.170  -1.635  -1.558  H14  JJQ  30  
JJQ  H15  H15  H  0  1  N  N  N  -5.962  -15.297  30.207   3.783   1.308   0.861  H15  JJQ  31  
JJQ  H16  H16  H  0  1  N  N  N  -6.483  -13.788  29.384   2.858  -0.106   1.419  H16  JJQ  32  
JJQ  H17  H17  H  0  1  N  N  N  -7.689  -15.063  29.770   4.109  -0.298   0.168  H17  JJQ  33  
JJQ  H18  H18  H  0  1  N  N  N  -6.456  -16.948  22.010  -4.817   0.082  -0.958  H18  JJQ  34  
JJQ  H19  H19  H  0  1  N  N  N  -3.103  -17.026  25.651  -0.530  -2.397  -1.202  H19  JJQ  35  
JJQ  H20  H20  H  0  1  N  N  N  -4.427  -14.917  28.419   2.433  -1.363  -1.127  H20  JJQ  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
JJQ  C16  C12  DOUB  Y  N   1  
JJQ  C16  C13  SING  Y  N   2  
JJQ  C12  C6   SING  Y  N   3  
JJQ  C13  C7   DOUB  Y  N   4  
JJQ  C6   C2   DOUB  Y  N   5  
JJQ  C6   N8   SING  N  N   6  
JJQ  C7   C2   SING  Y  N   7  
JJQ  C2   C1   SING  N  N   8  
JJQ  N8   C3   SING  N  N   9  
JJQ  C15  C11  SING  N  N  10  
JJQ  C1   C3   SING  N  N  11  
JJQ  C1   C5   SING  N  N  12  
JJQ  C1   C4   SING  N  N  13  
JJQ  C3   N9   SING  N  N  14  
JJQ  C3   C10  SING  N  N  15  
JJQ  N9   C11  SING  N  N  16  
JJQ  C11  C4   SING  N  N  17  
JJQ  C11  C14  SING  N  N  18  
JJQ  C4   H1   SING  N  N  19  
JJQ  C4   H2   SING  N  N  20  
JJQ  C5   H3   SING  N  N  21  
JJQ  C5   H4   SING  N  N  22  
JJQ  C5   H5   SING  N  N  23  
JJQ  C7   H6   SING  N  N  24  
JJQ  C10  H7   SING  N  N  25  
JJQ  C10  H8   SING  N  N  26  
JJQ  C10  H9   SING  N  N  27  
JJQ  C13  H10  SING  N  N  28  
JJQ  C15  H11  SING  N  N  29  
JJQ  C15  H12  SING  N  N  30  
JJQ  C15  H13  SING  N  N  31  
JJQ  C12  H14  SING  N  N  32  
JJQ  C14  H15  SING  N  N  33  
JJQ  C14  H16  SING  N  N  34  
JJQ  C14  H17  SING  N  N  35  
JJQ  C16  H18  SING  N  N  36  
JJQ  N8   H19  SING  N  N  37  
JJQ  N9   H20  SING  N  N  38  
#   #
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
JJQ  InChI             InChI                 1.03   "InChI=1S/C14H20N2/c1-12(2)9-13(3)10-7-5-6-8-11(10)15-14(13,4)16-12/h5-8,15-16H,9H2,1-4H3/t13-,14-/m0/s1"  
JJQ  InChIKey          InChI                 1.03   DUUDIYIPNBFHFB-KBPBESRZSA-N  
JJQ  SMILES_CANONICAL  CACTVS                3.385  "CC1(C)C[C@@]2(C)c3ccccc3N[C@@]2(C)N1"  
JJQ  SMILES            CACTVS                3.385  "CC1(C)C[C]2(C)c3ccccc3N[C]2(C)N1"  
JJQ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@@]12CC(N[C@@]1(Nc3c2cccc3)C)(C)C"  
JJQ  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1(CC2(c3ccccc3NC2(N1)C)C)C"  
#
_pdbx_chem_comp_identifier.comp_id          JJQ
_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       "(3~{a}~{R},8~{b}~{S})-2,2,3~{a},8~{b}-tetramethyl-3,4-dihydro-1~{H}-pyrrolo[2,3-b]indole"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
JJQ  "Create component"  2019-02-28  RCSB  
JJQ  "Initial release"   2019-07-31  RCSB  
##
