data_AJX
#

_chem_comp.id                                   AJX
_chem_comp.name                                 "(1S)-1-[3-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C23 H26 N2 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-11-08
_chem_comp.pdbx_modified_date                   2019-10-18
_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                       378.464
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    AJX
_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       6IMR
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
AJX  C4   C1   C  0  1  Y  N  N  82.884  77.103  24.648  -3.035   1.117   0.451  C4   AJX   1  
AJX  C14  C2   C  0  1  N  N  N  84.170  76.681  28.201   1.371   0.638   0.206  C14  AJX   2  
AJX  C5   C3   C  0  1  Y  N  N  82.285  78.139  25.343  -2.382  -0.104   0.340  C5   AJX   3  
AJX  C6   C4   C  0  1  Y  N  N  81.462  79.039  24.683  -3.057  -1.204  -0.140  C6   AJX   4  
AJX  C11  C5   C  0  1  N  N  N  84.017  75.022  23.340  -4.230   3.530   0.709  C11  AJX   5  
AJX  C7   C6   C  0  1  N  N  S  82.690  78.266  26.767  -0.931  -0.164   0.751  C7   AJX   6  
AJX  C8   C7   C  0  1  N  N  N  80.636  79.655  26.901  -0.894  -2.447  -0.292  C8   AJX   7  
AJX  C9   C8   C  0  1  N  N  N  80.843  80.147  25.483  -2.418  -2.562  -0.272  C9   AJX   8  
AJX  C10  C9   C  0  1  N  N  N  81.086  78.469  20.419  -6.980  -0.941  -1.280  C10  AJX   9  
AJX  C12  C10  C  0  1  N  N  N  82.410  79.864  28.612   0.248  -2.018   1.843  C12  AJX  10  
AJX  C13  C11  C  0  1  N  N  N  82.879  76.876  27.399  -0.081   0.591  -0.273  C13  AJX  11  
AJX  N1   N1   N  0  1  N  N  N  81.916  79.274  27.502  -0.493  -1.562   0.814  N1   AJX  12  
AJX  N2   N2   N  0  1  Y  N  N  80.693  77.153  30.634   5.543   2.124   0.594  N2   AJX  13  
AJX  C3   C12  C  0  1  Y  N  N  82.644  76.932  23.319  -4.362   1.239   0.086  C3   AJX  14  
AJX  C1   C13  C  0  1  Y  N  N  81.212  78.865  23.308  -4.389  -1.082  -0.520  C1   AJX  15  
AJX  C15  C14  C  0  1  N  N  N  83.897  75.783  29.403   2.222   1.393  -0.818  C15  AJX  16  
AJX  C16  C15  C  0  1  Y  N  N  82.535  76.064  29.959   3.652   1.439  -0.346  C16  AJX  17  
AJX  C17  C16  C  0  1  Y  N  N  81.969  77.286  30.177   4.234   2.435   0.342  C17  AJX  18  
AJX  C18  C17  C  0  1  Y  N  N  80.400  75.821  30.746   5.842   0.890   0.062  C18  AJX  19  
AJX  C19  C18  C  0  1  Y  N  N  81.536  75.094  30.324   4.670   0.405  -0.545  C19  AJX  20  
AJX  C2   C19  C  0  1  Y  N  N  81.807  77.819  22.625  -5.046   0.128  -0.401  C2   AJX  21  
AJX  C20  C20  C  0  1  Y  N  N  79.235  75.202  31.190   6.998   0.117   0.027  C20  AJX  22  
AJX  C21  C21  C  0  1  Y  N  N  79.228  73.828  31.198   6.982  -1.110  -0.599  C21  AJX  23  
AJX  C22  C22  C  0  1  Y  N  N  80.337  73.086  30.791   5.823  -1.584  -1.197  C22  AJX  24  
AJX  C23  C23  C  0  1  Y  N  N  81.488  73.697  30.346   4.676  -0.842  -1.173  C23  AJX  25  
AJX  O1   O1   O  0  1  N  N  N  81.698  77.520  21.292  -6.350   0.237  -0.773  O1   AJX  26  
AJX  O2   O2   O  0  1  N  N  N  83.203  75.926  22.598  -4.996   2.436   0.202  O2   AJX  27  
AJX  O3   O3   O  0  1  N  N  N  82.038  80.945  29.033   0.598  -3.179   1.871  O3   AJX  28  
AJX  H1   H1   H  0  1  N  N  N  83.547  76.425  25.164  -2.502   1.976   0.831  H1   AJX  29  
AJX  H2   H2   H  0  1  N  N  N  84.932  76.213  27.560   1.420   1.150   1.167  H2   AJX  30  
AJX  H3   H3   H  0  1  N  N  N  84.535  77.658  28.550   1.751  -0.378   0.316  H3   AJX  31  
AJX  H4   H4   H  0  1  N  N  N  84.418  74.251  22.666  -3.873   3.290   1.711  H4   AJX  32  
AJX  H5   H5   H  0  1  N  N  N  84.849  75.573  23.803  -3.378   3.712   0.054  H5   AJX  33  
AJX  H6   H6   H  0  1  N  N  N  83.412  74.544  24.125  -4.853   4.423   0.751  H6   AJX  34  
AJX  H7   H7   H  0  1  N  N  N  83.709  78.677  26.725  -0.813   0.298   1.731  H7   AJX  35  
AJX  H8   H8   H  0  1  N  N  N  80.179  80.457  27.500  -0.448  -3.432  -0.157  H8   AJX  36  
AJX  H9   H9   H  0  1  N  N  N  79.968  78.781  26.887  -0.568  -2.022  -1.241  H9   AJX  37  
AJX  H10  H10  H  0  1  N  N  N  81.511  81.021  25.487  -2.719  -3.183   0.572  H10  AJX  38  
AJX  H11  H11  H  0  1  N  N  N  79.875  80.428  25.042  -2.754  -3.028  -1.197  H11  AJX  39  
AJX  H12  H12  H  0  1  N  N  N  81.080  78.073  19.393  -6.450  -1.283  -2.168  H12  AJX  40  
AJX  H13  H13  H  0  1  N  N  N  80.052  78.655  20.746  -6.957  -1.721  -0.519  H13  AJX  41  
AJX  H14  H14  H  0  1  N  N  N  81.654  79.411  20.446  -8.015  -0.716  -1.538  H14  AJX  42  
AJX  H15  H15  H  0  1  N  N  N  83.183  79.345  29.160   0.531  -1.350   2.643  H15  AJX  43  
AJX  H16  H16  H  0  1  N  N  N  82.030  76.694  28.075  -0.461   1.607  -0.383  H16  AJX  44  
AJX  H17  H17  H  0  1  N  N  N  82.869  76.132  26.589  -0.130   0.079  -1.234  H17  AJX  45  
AJX  H18  H18  H  0  1  N  N  N  80.072  77.906  30.852   6.167   2.691   1.074  H18  AJX  46  
AJX  H19  H19  H  0  1  N  N  N  80.557  79.547  22.787  -4.917  -1.942  -0.903  H19  AJX  47  
AJX  H20  H20  H  0  1  N  N  N  83.952  74.730  29.090   2.173   0.881  -1.779  H20  AJX  48  
AJX  H21  H21  H  0  1  N  N  N  84.653  75.974  30.179   1.842   2.409  -0.927  H21  AJX  49  
AJX  H22  H22  H  0  1  N  N  N  82.465  78.231  30.010   3.743   3.346   0.650  H22  AJX  50  
AJX  H23  H23  H  0  1  N  N  N  78.378  75.774  31.513   7.905   0.478   0.489  H23  AJX  51  
AJX  H24  H24  H  0  1  N  N  N  78.340  73.309  31.528   7.881  -1.709  -0.625  H24  AJX  52  
AJX  H25  H25  H  0  1  N  N  N  80.292  72.008  30.826   5.827  -2.548  -1.684  H25  AJX  53  
AJX  H26  H26  H  0  1  N  N  N  82.335  73.110  30.021   3.779  -1.215  -1.646  H26  AJX  54  
#   #
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
AJX  C10  O1   SING  N  N   1  
AJX  O1   C2   SING  N  N   2  
AJX  O2   C3   SING  N  N   3  
AJX  O2   C11  SING  N  N   4  
AJX  C2   C1   DOUB  Y  N   5  
AJX  C2   C3   SING  Y  N   6  
AJX  C1   C6   SING  Y  N   7  
AJX  C3   C4   DOUB  Y  N   8  
AJX  C4   C5   SING  Y  N   9  
AJX  C6   C5   DOUB  Y  N  10  
AJX  C6   C9   SING  N  N  11  
AJX  C5   C7   SING  N  N  12  
AJX  C9   C8   SING  N  N  13  
AJX  C7   C13  SING  N  N  14  
AJX  C7   N1   SING  N  N  15  
AJX  C8   N1   SING  N  N  16  
AJX  C13  C14  SING  N  N  17  
AJX  N1   C12  SING  N  N  18  
AJX  C14  C15  SING  N  N  19  
AJX  C12  O3   DOUB  N  N  20  
AJX  C15  C16  SING  N  N  21  
AJX  C16  C17  DOUB  Y  N  22  
AJX  C16  C19  SING  Y  N  23  
AJX  C17  N2   SING  Y  N  24  
AJX  C19  C23  SING  Y  N  25  
AJX  C19  C18  DOUB  Y  N  26  
AJX  C23  C22  DOUB  Y  N  27  
AJX  N2   C18  SING  Y  N  28  
AJX  C18  C20  SING  Y  N  29  
AJX  C22  C21  SING  Y  N  30  
AJX  C20  C21  DOUB  Y  N  31  
AJX  C4   H1   SING  N  N  32  
AJX  C14  H2   SING  N  N  33  
AJX  C14  H3   SING  N  N  34  
AJX  C11  H4   SING  N  N  35  
AJX  C11  H5   SING  N  N  36  
AJX  C11  H6   SING  N  N  37  
AJX  C7   H7   SING  N  N  38  
AJX  C8   H8   SING  N  N  39  
AJX  C8   H9   SING  N  N  40  
AJX  C9   H10  SING  N  N  41  
AJX  C9   H11  SING  N  N  42  
AJX  C10  H12  SING  N  N  43  
AJX  C10  H13  SING  N  N  44  
AJX  C10  H14  SING  N  N  45  
AJX  C12  H15  SING  N  N  46  
AJX  C13  H16  SING  N  N  47  
AJX  C13  H17  SING  N  N  48  
AJX  N2   H18  SING  N  N  49  
AJX  C1   H19  SING  N  N  50  
AJX  C15  H20  SING  N  N  51  
AJX  C15  H21  SING  N  N  52  
AJX  C17  H22  SING  N  N  53  
AJX  C20  H23  SING  N  N  54  
AJX  C21  H24  SING  N  N  55  
AJX  C22  H25  SING  N  N  56  
AJX  C23  H26  SING  N  N  57  
#   #
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
AJX  SMILES            ACDLabs               12.01  "c4c3C(CCCc1cnc2ccccc12)N(CCc3cc(c4OC)OC)C=O"  
AJX  InChI             InChI                 1.03   "InChI=1S/C23H26N2O3/c1-27-22-12-16-10-11-25(15-26)21(19(16)13-23(22)28-2)9-5-6-17-14-24-20-8-4-3-7-18(17)20/h3-4,7-8,12-15,21,24H,5-6,9-11H2,1-2H3/t21-/m0/s1"  
AJX  InChIKey          InChI                 1.03   HGZABGWOLKSXPI-NRFANRHFSA-N  
AJX  SMILES_CANONICAL  CACTVS                3.385  "COc1cc2CCN(C=O)[C@@H](CCCc3c[nH]c4ccccc34)c2cc1OC"  
AJX  SMILES            CACTVS                3.385  "COc1cc2CCN(C=O)[CH](CCCc3c[nH]c4ccccc34)c2cc1OC"  
AJX  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "COc1cc2c(cc1OC)[C@@H](N(CC2)C=O)CCCc3c[nH]c4c3cccc4"  
AJX  SMILES            "OpenEye OEToolkits"  2.0.6  "COc1cc2c(cc1OC)C(N(CC2)C=O)CCCc3c[nH]c4c3cccc4"  
#   #
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
AJX  "SYSTEMATIC NAME"  ACDLabs               12.01  "(1S)-1-[3-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde"  
AJX  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "(1~{S})-1-[3-(1~{H}-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinoline-2-carbaldehyde"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
AJX  "Create component"  2018-11-08  PDBJ  
AJX  "Initial release"   2019-10-23  RCSB  
##
