data_JGQ
#

_chem_comp.id                                   JGQ
_chem_comp.name                                 "4-[(2~{S},4~{S})-4-ethoxy-1-[(5-methoxy-7-methyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C25 H30 N2 O4"
_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                       422.517
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JGQ
_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       6QSV
_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
JGQ  C1   C1   C  0  1  Y  N  N   -8.765  -27.798  -2.489  -2.842   1.020   0.794  C1   JGQ   1  
JGQ  C2   C2   C  0  1  Y  N  N   -9.001  -26.410  -2.413  -3.804   1.982   0.442  C2   JGQ   2  
JGQ  C3   C3   C  0  1  Y  N  N  -10.298  -25.854  -2.198  -3.416   3.108  -0.279  C3   JGQ   3  
JGQ  C11  C4   C  0  1  N  N  N  -10.578  -24.342  -2.181  -4.439   4.147  -0.661  C11  JGQ   4  
JGQ  C12  C5   C  0  1  N  N  N   -9.494  -30.276  -2.401  -0.472   0.168   0.795  C12  JGQ   5  
JGQ  C14  C6   C  0  1  N  N  N  -10.935  -30.628  -4.392  -1.621  -1.618  -0.368  C14  JGQ   6  
JGQ  C15  C7   C  0  1  N  N  N  -11.051  -31.050  -5.891  -1.542  -2.557  -1.574  C15  JGQ   7  
JGQ  C16  C8   C  0  1  N  N  S  -10.510  -32.505  -6.142  -0.344  -3.496  -1.406  C16  JGQ   8  
JGQ  C17  C9   C  0  1  N  N  N   -9.061  -32.598  -5.679   0.931  -2.662  -1.255  C17  JGQ   9  
JGQ  C18  C10  C  0  1  N  N  S   -9.027  -32.226  -4.174   0.780  -1.720  -0.058  C18  JGQ  10  
JGQ  C19  C11  C  0  1  Y  N  N   -7.578  -32.322  -3.650   2.026  -0.883   0.082  C19  JGQ  11  
JGQ  C20  C12  C  0  1  Y  N  N   -7.208  -33.174  -2.584   2.984  -1.227   1.019  C20  JGQ  12  
JGQ  C21  C13  C  0  1  Y  N  N   -5.882  -33.155  -2.085   4.127  -0.466   1.153  C21  JGQ  13  
JGQ  C22  C14  C  0  1  Y  N  N   -4.948  -32.266  -2.643   4.314   0.655   0.340  C22  JGQ  14  
JGQ  C23  C15  C  0  1  Y  N  N   -5.319  -31.406  -3.692   3.343   0.996  -0.603  C23  JGQ  15  
JGQ  C24  C16  C  0  1  Y  N  N   -6.645  -31.421  -4.192   2.208   0.222  -0.730  C24  JGQ  16  
JGQ  C25  C17  C  0  1  N  N  N   -3.501  -32.166  -2.173   5.535   1.475   0.478  C25  JGQ  17  
JGQ  C29  C18  C  0  1  N  N  N  -11.814  -34.545  -6.305  -1.212  -5.532  -0.486  C29  JGQ  18  
JGQ  C30  C19  C  0  1  N  N  N  -12.407  -35.682  -5.468  -1.353  -6.308   0.825  C30  JGQ  19  
JGQ  C4   C20  C  0  1  Y  N  N  -11.296  -26.811  -2.004  -2.099   3.272  -0.642  C4   JGQ  20  
JGQ  C5   C21  C  0  1  Y  N  N  -11.048  -28.201  -2.074  -1.143   2.320  -0.295  C5   JGQ  21  
JGQ  C6   C22  C  0  1  Y  N  N   -9.755  -28.738  -2.311  -1.508   1.197   0.420  C6   JGQ  22  
JGQ  C7   C23  C  0  1  Y  N  N   -7.266  -27.917  -2.752  -3.559  -0.018   1.538  C7   JGQ  23  
JGQ  C8   C24  C  0  1  Y  N  N   -6.840  -26.632  -2.788  -4.847   0.357   1.592  C8   JGQ  24  
JGQ  N9   N1   N  0  1  Y  N  N   -7.828  -25.760  -2.574  -5.015   1.547   0.938  N9   JGQ  25  
JGQ  O10  O1   O  0  1  N  N  N  -12.084  -29.107  -1.860   0.154   2.498  -0.662  O10  JGQ  26  
JGQ  N13  N2   N  0  1  N  N  N   -9.560  -30.788  -3.863  -0.378  -0.842  -0.268  N13  JGQ  27  
JGQ  O26  O2   O  0  1  N  N  N   -2.984  -32.864  -1.326   5.713   2.555  -0.307  O26  JGQ  28  
JGQ  O27  O3   O  0  1  N  N  N   -2.774  -31.233  -2.729   6.378   1.176   1.300  O27  JGQ  29  
JGQ  O28  O4   O  0  1  N  N  N  -11.286  -33.514  -5.447  -0.529  -4.301  -0.240  O28  JGQ  30  
JGQ  C31  C25  C  0  1  N  N  N  -13.496  -28.740  -1.828   0.463   3.682  -1.400  C31  JGQ  31  
JGQ  H1   H1   H  0  1  N  N  N  -10.823  -24.002  -3.198  -4.505   4.898   0.126  H1   JGQ  32  
JGQ  H2   H2   H  0  1  N  N  N  -11.425  -24.134  -1.511  -4.140   4.623  -1.595  H2   JGQ  33  
JGQ  H3   H3   H  0  1  N  N  N   -9.686  -23.808  -1.821  -5.410   3.670  -0.791  H3   JGQ  34  
JGQ  H4   H4   H  0  1  N  N  N  -10.255  -30.801  -1.805   0.495   0.655   0.920  H4   JGQ  35  
JGQ  H5   H5   H  0  1  N  N  N   -8.495  -30.492  -1.993  -0.761  -0.314   1.729  H5   JGQ  36  
JGQ  H6   H6   H  0  1  N  N  N  -11.228  -29.572  -4.299  -2.464  -0.938  -0.492  H6   JGQ  37  
JGQ  H7   H7   H  0  1  N  N  N  -11.617  -31.252  -3.796  -1.757  -2.204   0.540  H7   JGQ  38  
JGQ  H8   H8   H  0  1  N  N  N  -10.469  -30.345  -6.503  -2.458  -3.143  -1.639  H8   JGQ  39  
JGQ  H9   H9   H  0  1  N  N  N  -12.109  -31.009  -6.190  -1.420  -1.970  -2.485  H9   JGQ  40  
JGQ  H10  H10  H  0  1  N  N  N  -10.544  -32.697  -7.225  -0.258  -4.137  -2.283  H10  JGQ  41  
JGQ  H11  H11  H  0  1  N  N  N   -8.686  -33.622  -5.821   1.782  -3.324  -1.092  H11  JGQ  42  
JGQ  H12  H12  H  0  1  N  N  N   -8.438  -31.897  -6.253   1.093  -2.077  -2.160  H12  JGQ  43  
JGQ  H13  H13  H  0  1  N  N  N   -9.646  -32.949  -3.623   0.632  -2.306   0.849  H13  JGQ  44  
JGQ  H14  H14  H  0  1  N  N  N   -7.938  -33.841  -2.149   2.838  -2.094   1.646  H14  JGQ  45  
JGQ  H15  H15  H  0  1  N  N  N   -5.592  -33.818  -1.283   4.874  -0.735   1.884  H15  JGQ  46  
JGQ  H16  H16  H  0  1  N  N  N   -4.591  -30.732  -4.118   3.481   1.861  -1.234  H16  JGQ  47  
JGQ  H17  H17  H  0  1  N  N  N   -6.936  -30.746  -4.983   1.455   0.485  -1.459  H17  JGQ  48  
JGQ  H18  H18  H  0  1  N  N  N  -11.005  -34.942  -6.935  -0.642  -6.127  -1.200  H18  JGQ  49  
JGQ  H19  H19  H  0  1  N  N  N  -12.600  -34.117  -6.945  -2.201  -5.324  -0.893  H19  JGQ  50  
JGQ  H20  H20  H  0  1  N  N  N  -12.805  -36.460  -6.136  -0.363  -6.516   1.233  H20  JGQ  51  
JGQ  H21  H21  H  0  1  N  N  N  -11.623  -36.114  -4.829  -1.922  -5.714   1.540  H21  JGQ  52  
JGQ  H22  H22  H  0  1  N  N  N  -13.219  -35.289  -4.838  -1.873  -7.247   0.638  H22  JGQ  53  
JGQ  H23  H23  H  0  1  N  N  N  -12.300  -26.475  -1.791  -1.803   4.147  -1.202  H23  JGQ  54  
JGQ  H24  H24  H  0  1  N  N  N   -6.682  -28.816  -2.880  -3.133  -0.914   1.964  H24  JGQ  55  
JGQ  H25  H25  H  0  1  N  N  N   -5.815  -26.345  -2.970  -5.636  -0.201   2.076  H25  JGQ  56  
JGQ  H26  H26  H  0  1  N  N  N   -7.716  -24.767  -2.538  -5.858   2.017   0.843  H26  JGQ  57  
JGQ  H28  H28  H  0  1  N  N  N   -2.081  -32.597  -1.203   6.527   3.061  -0.180  H28  JGQ  58  
JGQ  H29  H29  H  0  1  N  N  N  -14.105  -29.637  -1.643   1.529   3.700  -1.628  H29  JGQ  59  
JGQ  H30  H30  H  0  1  N  N  N  -13.667  -28.009  -1.024  -0.107   3.690  -2.328  H30  JGQ  60  
JGQ  H31  H31  H  0  1  N  N  N  -13.781  -28.296  -2.793   0.204   4.558  -0.806  H31  JGQ  61  
#   #
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
JGQ  C29  C30  SING  N  N   1  
JGQ  C29  O28  SING  N  N   2  
JGQ  C16  C15  SING  N  N   3  
JGQ  C16  C17  SING  N  N   4  
JGQ  C16  O28  SING  N  N   5  
JGQ  C15  C14  SING  N  N   6  
JGQ  C17  C18  SING  N  N   7  
JGQ  C14  N13  SING  N  N   8  
JGQ  C24  C23  DOUB  Y  N   9  
JGQ  C24  C19  SING  Y  N  10  
JGQ  C18  N13  SING  N  N  11  
JGQ  C18  C19  SING  N  N  12  
JGQ  N13  C12  SING  N  N  13  
JGQ  C23  C22  SING  Y  N  14  
JGQ  C19  C20  DOUB  Y  N  15  
JGQ  C8   C7   DOUB  Y  N  16  
JGQ  C8   N9   SING  Y  N  17  
JGQ  C7   C1   SING  Y  N  18  
JGQ  O27  C25  DOUB  N  N  19  
JGQ  C22  C25  SING  N  N  20  
JGQ  C22  C21  DOUB  Y  N  21  
JGQ  C20  C21  SING  Y  N  22  
JGQ  N9   C2   SING  Y  N  23  
JGQ  C1   C2   DOUB  Y  N  24  
JGQ  C1   C6   SING  Y  N  25  
JGQ  C2   C3   SING  Y  N  26  
JGQ  C12  C6   SING  N  N  27  
JGQ  C6   C5   DOUB  Y  N  28  
JGQ  C3   C11  SING  N  N  29  
JGQ  C3   C4   DOUB  Y  N  30  
JGQ  C25  O26  SING  N  N  31  
JGQ  C5   C4   SING  Y  N  32  
JGQ  C5   O10  SING  N  N  33  
JGQ  O10  C31  SING  N  N  34  
JGQ  C11  H1   SING  N  N  35  
JGQ  C11  H2   SING  N  N  36  
JGQ  C11  H3   SING  N  N  37  
JGQ  C12  H4   SING  N  N  38  
JGQ  C12  H5   SING  N  N  39  
JGQ  C14  H6   SING  N  N  40  
JGQ  C14  H7   SING  N  N  41  
JGQ  C15  H8   SING  N  N  42  
JGQ  C15  H9   SING  N  N  43  
JGQ  C16  H10  SING  N  N  44  
JGQ  C17  H11  SING  N  N  45  
JGQ  C17  H12  SING  N  N  46  
JGQ  C18  H13  SING  N  N  47  
JGQ  C20  H14  SING  N  N  48  
JGQ  C21  H15  SING  N  N  49  
JGQ  C23  H16  SING  N  N  50  
JGQ  C24  H17  SING  N  N  51  
JGQ  C29  H18  SING  N  N  52  
JGQ  C29  H19  SING  N  N  53  
JGQ  C30  H20  SING  N  N  54  
JGQ  C30  H21  SING  N  N  55  
JGQ  C30  H22  SING  N  N  56  
JGQ  C4   H23  SING  N  N  57  
JGQ  C7   H24  SING  N  N  58  
JGQ  C8   H25  SING  N  N  59  
JGQ  N9   H26  SING  N  N  60  
JGQ  O26  H28  SING  N  N  61  
JGQ  C31  H29  SING  N  N  62  
JGQ  C31  H30  SING  N  N  63  
JGQ  C31  H31  SING  N  N  64  
#   #
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
JGQ  InChI             InChI                 1.03   "InChI=1S/C25H30N2O4/c1-4-31-19-10-12-27(22(14-19)17-5-7-18(8-6-17)25(28)29)15-21-20-9-11-26-24(20)16(2)13-23(21)30-3/h5-9,11,13,19,22,26H,4,10,12,14-15H2,1-3H3,(H,28,29)/t19-,22-/m0/s1"  
JGQ  InChIKey          InChI                 1.03   RENRQMCACQEWFC-UGKGYDQZSA-N  
JGQ  SMILES_CANONICAL  CACTVS                3.385  "CCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@@H](C1)c4ccc(cc4)C(O)=O"  
JGQ  SMILES            CACTVS                3.385  "CCO[CH]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[CH](C1)c4ccc(cc4)C(O)=O"  
JGQ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCO[C@H]1CCN([C@@H](C1)c2ccc(cc2)C(=O)O)Cc3c4cc[nH]c4c(cc3OC)C"  
JGQ  SMILES            "OpenEye OEToolkits"  2.0.7  "CCOC1CCN(C(C1)c2ccc(cc2)C(=O)O)Cc3c4cc[nH]c4c(cc3OC)C"  
#
_pdbx_chem_comp_identifier.comp_id          JGQ
_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       "4-[(2~{S},4~{S})-4-ethoxy-1-[(5-methoxy-7-methyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
JGQ  "Create component"  2019-02-25  RCSB  
JGQ  "Initial release"   2019-03-27  RCSB  
##
