data_JGN
#

_chem_comp.id                                   JGN
_chem_comp.name                                 "[(2~{S},4~{S})-1-[(5,7-dimethyl-1~{H}-indol-4-yl)methyl]-4-methoxy-piperidin-2-yl]methanol"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H26 N2 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-02-25
_chem_comp.pdbx_modified_date                   2019-03-22
_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                       302.411
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JGN
_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       6QSX
_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
JGN  C1   C1   C  0  1  Y  N  N   -9.857  -28.182  -3.087  -1.903  -0.652   0.587  C1   JGN   1  
JGN  C2   C2   C  0  1  Y  N  N  -10.102  -26.834  -2.966  -3.179  -0.823   0.020  C2   JGN   2  
JGN  C11  C3   C  0  1  N  N  N  -11.622  -24.792  -2.608  -5.167   0.093  -1.211  C11  JGN   3  
JGN  C12  C4   C  0  1  N  N  N  -13.331  -29.662  -2.359  -1.223   2.984  -0.154  C12  JGN   4  
JGN  C14  C5   C  0  1  N  N  N  -11.764  -30.990  -5.272   1.073  -0.923  -0.280  C14  JGN   5  
JGN  C15  C6   C  0  1  N  N  N  -11.708  -31.465  -6.774   2.055  -1.159  -1.431  C15  JGN   6  
JGN  C16  C7   C  0  1  N  N  S  -11.192  -32.929  -6.935   3.468  -0.787  -0.974  C16  JGN   7  
JGN  C17  C8   C  0  1  N  N  N   -9.851  -33.069  -6.189   3.478   0.674  -0.513  C17  JGN   8  
JGN  C18  C9   C  0  1  N  N  S   -9.965  -32.555  -4.731   2.456   0.856   0.610  C18  JGN   9  
JGN  C19  C10  C  0  1  N  N  N   -8.581  -32.840  -4.103   2.449   2.319   1.060  C19  JGN  10  
JGN  C22  C11  C  0  1  N  N  N  -13.235  -34.222  -7.242   4.517  -2.833  -0.298  C22  JGN  11  
JGN  N3   N1   N  0  1  Y  N  N   -8.987  -26.137  -3.202  -3.544  -2.134   0.230  N3   JGN  12  
JGN  C4   C12  C  0  1  Y  N  N   -7.977  -26.982  -3.499  -2.551  -2.791   0.904  C4   JGN  13  
JGN  C5   C13  C  0  1  Y  N  N   -8.395  -28.267  -3.450  -1.529  -1.954   1.145  C5   JGN  14  
JGN  C6   C14  C  0  1  Y  N  N  -11.405  -26.330  -2.717  -3.800   0.257  -0.598  C6   JGN  15  
JGN  C7   C15  C  0  1  Y  N  N  -10.867  -29.135  -2.939  -1.274   0.593   0.525  C7   JGN  16  
JGN  C8   C16  C  0  1  Y  N  N  -12.177  -28.664  -2.593  -1.903   1.640  -0.087  C8   JGN  17  
JGN  C9   C17  C  0  1  Y  N  N  -12.441  -27.260  -2.504  -3.162   1.477  -0.649  C9   JGN  18  
JGN  C10  C18  C  0  1  N  N  N  -10.475  -30.623  -3.112   0.093   0.782   1.131  C10  JGN  19  
JGN  N13  N2   N  0  1  N  N  N  -10.409  -31.099  -4.593   1.120   0.488   0.123  N13  JGN  20  
JGN  O20  O1   O  0  1  N  N  N   -7.781  -31.741  -4.529   2.175   3.161  -0.061  O20  JGN  21  
JGN  O21  O2   O  0  1  N  N  N  -12.104  -33.936  -6.399   3.858  -1.632   0.110  O21  JGN  22  
JGN  H1   H1   H  0  1  N  N  N  -11.880  -24.387  -3.597  -5.929   0.317  -0.464  H1   JGN  23  
JGN  H2   H2   H  0  1  N  N  N  -12.441  -24.586  -1.903  -5.272   0.777  -2.053  H2   JGN  24  
JGN  H3   H3   H  0  1  N  N  N  -10.698  -24.316  -2.246  -5.289  -0.933  -1.558  H3   JGN  25  
JGN  H4   H4   H  0  1  N  N  N  -13.370  -29.935  -1.294  -0.627   3.045  -1.065  H4   JGN  26  
JGN  H5   H5   H  0  1  N  N  N  -14.283  -29.197  -2.653  -1.977   3.772  -0.160  H5   JGN  27  
JGN  H6   H6   H  0  1  N  N  N  -13.162  -30.566  -2.963  -0.575   3.107   0.713  H6   JGN  28  
JGN  H7   H7   H  0  1  N  N  N  -12.093  -29.941  -5.243   0.064  -1.174  -0.607  H7   JGN  29  
JGN  H8   H8   H  0  1  N  N  N  -12.486  -31.616  -4.728   1.348  -1.553   0.566  H8   JGN  30  
JGN  H9   H9   H  0  1  N  N  N  -11.035  -30.794  -7.328   2.031  -2.210  -1.720  H9   JGN  31  
JGN  H10  H10  H  0  1  N  N  N  -12.721  -31.402  -7.199   1.772  -0.541  -2.283  H10  JGN  32  
JGN  H11  H11  H  0  1  N  N  N  -11.019  -33.119  -8.005   4.164  -0.913  -1.804  H11  JGN  33  
JGN  H12  H12  H  0  1  N  N  N   -9.558  -34.129  -6.174   4.472   0.932  -0.147  H12  JGN  34  
JGN  H13  H13  H  0  1  N  N  N   -9.084  -32.484  -6.717   3.219   1.321  -1.351  H13  JGN  35  
JGN  H14  H14  H  0  1  N  N  N  -10.703  -33.184  -4.212   2.724   0.219   1.453  H14  JGN  36  
JGN  H15  H15  H  0  1  N  N  N   -8.648  -32.873  -3.006   1.679   2.462   1.818  H15  JGN  37  
JGN  H16  H16  H  0  1  N  N  N   -8.171  -33.791  -4.474   3.422   2.575   1.478  H16  JGN  38  
JGN  H17  H17  H  0  1  N  N  N  -13.865  -34.987  -6.764   3.851  -3.414  -0.936  H17  JGN  39  
JGN  H18  H18  H  0  1  N  N  N  -13.822  -33.304  -7.391   5.421  -2.581  -0.851  H18  JGN  40  
JGN  H19  H19  H  0  1  N  N  N  -12.882  -34.594  -8.215   4.780  -3.420   0.582  H19  JGN  41  
JGN  H20  H20  H  0  1  N  N  N   -8.912  -25.141  -3.164  -4.380  -2.532  -0.058  H20  JGN  42  
JGN  H21  H21  H  0  1  N  N  N   -6.971  -26.673  -3.743  -2.581  -3.831   1.193  H21  JGN  43  
JGN  H22  H22  H  0  1  N  N  N   -7.811  -29.158  -3.631  -0.610  -2.193   1.658  H22  JGN  44  
JGN  H23  H23  H  0  1  N  N  N  -13.437  -26.913  -2.273  -3.646   2.314  -1.130  H23  JGN  45  
JGN  H24  H24  H  0  1  N  N  N  -11.218  -31.239  -2.585   0.201   1.812   1.471  H24  JGN  46  
JGN  H25  H25  H  0  1  N  N  N   -9.485  -30.774  -2.657   0.211   0.106   1.978  H25  JGN  47  
JGN  H27  H27  H  0  1  N  N  N   -6.901  -31.836  -4.183   2.155   4.104   0.151  H27  JGN  48  
#   #
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
JGN  C22  O21  SING  N  N   1  
JGN  C16  C15  SING  N  N   2  
JGN  C16  O21  SING  N  N   3  
JGN  C16  C17  SING  N  N   4  
JGN  C15  C14  SING  N  N   5  
JGN  C17  C18  SING  N  N   6  
JGN  C14  N13  SING  N  N   7  
JGN  C18  N13  SING  N  N   8  
JGN  C18  C19  SING  N  N   9  
JGN  N13  C10  SING  N  N  10  
JGN  O20  C19  SING  N  N  11  
JGN  C4   C5   DOUB  Y  N  12  
JGN  C4   N3   SING  Y  N  13  
JGN  C5   C1   SING  Y  N  14  
JGN  N3   C2   SING  Y  N  15  
JGN  C10  C7   SING  N  N  16  
JGN  C1   C2   DOUB  Y  N  17  
JGN  C1   C7   SING  Y  N  18  
JGN  C2   C6   SING  Y  N  19  
JGN  C7   C8   DOUB  Y  N  20  
JGN  C6   C11  SING  N  N  21  
JGN  C6   C9   DOUB  Y  N  22  
JGN  C8   C9   SING  Y  N  23  
JGN  C8   C12  SING  N  N  24  
JGN  C11  H1   SING  N  N  25  
JGN  C11  H2   SING  N  N  26  
JGN  C11  H3   SING  N  N  27  
JGN  C12  H4   SING  N  N  28  
JGN  C12  H5   SING  N  N  29  
JGN  C12  H6   SING  N  N  30  
JGN  C14  H7   SING  N  N  31  
JGN  C14  H8   SING  N  N  32  
JGN  C15  H9   SING  N  N  33  
JGN  C15  H10  SING  N  N  34  
JGN  C16  H11  SING  N  N  35  
JGN  C17  H12  SING  N  N  36  
JGN  C17  H13  SING  N  N  37  
JGN  C18  H14  SING  N  N  38  
JGN  C19  H15  SING  N  N  39  
JGN  C19  H16  SING  N  N  40  
JGN  C22  H17  SING  N  N  41  
JGN  C22  H18  SING  N  N  42  
JGN  C22  H19  SING  N  N  43  
JGN  N3   H20  SING  N  N  44  
JGN  C4   H21  SING  N  N  45  
JGN  C5   H22  SING  N  N  46  
JGN  C9   H23  SING  N  N  47  
JGN  C10  H24  SING  N  N  48  
JGN  C10  H25  SING  N  N  49  
JGN  O20  H27  SING  N  N  50  
#   #
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
JGN  InChI             InChI                 1.03   "InChI=1S/C18H26N2O2/c1-12-8-13(2)18-16(4-6-19-18)17(12)10-20-7-5-15(22-3)9-14(20)11-21/h4,6,8,14-15,19,21H,5,7,9-11H2,1-3H3/t14-,15-/m0/s1"  
JGN  InChIKey          InChI                 1.03   MBNDMTBONUNJAQ-GJZGRUSLSA-N  
JGN  SMILES_CANONICAL  CACTVS                3.385  "CO[C@H]1CCN(Cc2c(C)cc(C)c3[nH]ccc23)[C@H](CO)C1"  
JGN  SMILES            CACTVS                3.385  "CO[CH]1CCN(Cc2c(C)cc(C)c3[nH]ccc23)[CH](CO)C1"  
JGN  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1cc(c2c(c1CN3CC[C@@H](C[C@H]3CO)OC)cc[nH]2)C"  
JGN  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1cc(c2c(c1CN3CCC(CC3CO)OC)cc[nH]2)C"  
#
_pdbx_chem_comp_identifier.comp_id          JGN
_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       "[(2~{S},4~{S})-1-[(5,7-dimethyl-1~{H}-indol-4-yl)methyl]-4-methoxy-piperidin-2-yl]methanol"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
JGN  "Create component"  2019-02-25  RCSB  
JGN  "Initial release"   2019-03-27  RCSB  
##
