data_AKU
#

_chem_comp.id                                   AKU
_chem_comp.name                                 "(1S)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C22 H24 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                       364.438
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    AKU
_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       6INK
_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
AKU  C4   C1   C  0  1  Y  N  N  25.289  76.478  24.805  -1.895   1.054   0.715  C4   AKU   1  
AKU  C14  C2   C  0  1  N  N  N  25.170  76.435  29.176   1.893  -1.255   0.576  C14  AKU   2  
AKU  C5   C3   C  0  1  Y  N  N  24.594  77.439  25.549  -1.805  -0.287   0.366  C5   AKU   3  
AKU  C6   C4   C  0  1  Y  N  N  23.678  78.269  24.910  -2.805  -0.874  -0.378  C6   AKU   4  
AKU  C11  C5   C  0  1  N  N  N  26.614  74.529  23.303  -1.994   3.657   1.446  C11  AKU   5  
AKU  C7   C6   C  0  1  N  N  S  24.908  77.574  27.012  -0.585  -1.049   0.821  C7   AKU   6  
AKU  C8   C7   C  0  1  N  N  N  22.988  79.098  27.166  -1.363  -2.888  -0.700  C8   AKU   7  
AKU  C9   C8   C  0  1  N  N  N  22.926  79.330  25.673  -2.781  -2.326  -0.777  C9   AKU   8  
AKU  C10  C9   C  0  1  N  N  N  23.232  77.863  20.700  -6.069   1.277  -1.593  C10  AKU   9  
AKU  C12  C10  C  0  1  N  N  N  25.119  79.650  28.320  -0.454  -3.396   1.528  C12  AKU  10  
AKU  C13  C11  C  0  1  N  N  N  24.457  76.351  27.832   0.636  -0.573   0.031  C13  AKU  11  
AKU  N1   N1   N  0  1  N  N  N  24.370  78.824  27.557  -0.785  -2.484   0.592  N1   AKU  12  
AKU  N2   N2   N  0  1  Y  N  N  26.324  73.643  31.306   4.728  -0.681  -1.701  N2   AKU  13  
AKU  C3   C12  C  0  1  Y  N  N  25.072  76.333  23.456  -2.986   1.809   0.324  C3   AKU  14  
AKU  C1   C13  C  0  1  Y  N  N  23.464  78.121  23.531  -3.896  -0.114  -0.783  C1   AKU  15  
AKU  C15  C14  C  0  1  Y  N  N  25.641  75.146  29.781   3.096  -0.786  -0.201  C15  AKU  16  
AKU  C16  C15  C  0  1  Y  N  N  25.915  74.932  31.101   3.652  -1.400  -1.257  C16  AKU  17  
AKU  C17  C16  C  0  1  Y  N  N  26.330  72.983  30.106   4.898   0.439  -0.919  C17  AKU  18  
AKU  C18  C17  C  0  1  Y  N  N  25.907  73.896  29.114   3.881   0.424   0.054  C18  AKU  19  
AKU  C19  C18  C  0  1  Y  N  N  26.672  71.663  29.810   5.817   1.484  -0.927  C19  AKU  20  
AKU  C2   C19  C  0  1  Y  N  N  24.138  77.163  22.804  -3.996   1.219  -0.429  C2   AKU  21  
AKU  C20  C20  C  0  1  Y  N  N  26.582  71.264  28.498   5.721   2.487   0.012  C20  AKU  22  
AKU  C21  C21  C  0  1  Y  N  N  26.168  72.143  27.498   4.716   2.467   0.970  C21  AKU  23  
AKU  C22  C22  C  0  1  Y  N  N  25.832  73.448  27.789   3.802   1.452   0.995  C22  AKU  24  
AKU  O1   O1   O  0  1  N  N  N  23.995  76.930  21.462  -5.072   1.951  -0.823  O1   AKU  25  
AKU  O2   O2   O  0  1  N  N  N  25.695  75.409  22.660  -3.070   3.121   0.673  O2   AKU  26  
AKU  O3   O3   O  0  1  N  N  N  24.715  80.656  28.876  -0.630  -4.576   1.313  O3   AKU  27  
AKU  H1   H1   H  0  1  N  N  N  26.007  75.840  25.299  -1.110   1.509   1.300  H1   AKU  28  
AKU  H2   H2   H  0  1  N  N  N  26.051  77.081  29.044   2.018  -0.998   1.628  H2   AKU  29  
AKU  H3   H3   H  0  1  N  N  N  24.476  76.903  29.890   1.793  -2.335   0.475  H3   AKU  30  
AKU  H4   H4   H  0  1  N  N  N  27.044  73.840  22.561  -2.186   4.709   1.655  H4   AKU  31  
AKU  H5   H5   H  0  1  N  N  N  27.420  75.116  23.768  -1.913   3.109   2.385  H5   AKU  32  
AKU  H6   H6   H  0  1  N  N  N  26.088  73.951  24.077  -1.063   3.562   0.888  H6   AKU  33  
AKU  H7   H7   H  0  1  N  N  N  26.003  77.622  27.101  -0.421  -0.870   1.883  H7   AKU  34  
AKU  H8   H8   H  0  1  N  N  N  22.628  79.995  27.692  -1.393  -3.976  -0.766  H8   AKU  35  
AKU  H9   H9   H  0  1  N  N  N  22.354  78.239  27.431  -0.761  -2.486  -1.515  H9   AKU  36  
AKU  H10  H10  H  0  1  N  N  N  23.367  80.312  25.447  -3.428  -2.892  -0.108  H10  AKU  37  
AKU  H11  H11  H  0  1  N  N  N  21.873  79.319  25.354  -3.150  -2.423  -1.798  H11  AKU  38  
AKU  H12  H12  H  0  1  N  N  N  23.207  77.544  19.648  -5.623   0.895  -2.511  H12  AKU  39  
AKU  H13  H13  H  0  1  N  N  N  22.206  77.906  21.094  -6.476   0.448  -1.014  H13  AKU  40  
AKU  H14  H14  H  0  1  N  N  N  23.694  78.859  20.770  -6.870   1.974  -1.841  H14  AKU  41  
AKU  H15  H15  H  0  1  N  N  N  26.161  79.398  28.448  -0.031  -3.075   2.469  H15  AKU  42  
AKU  H16  H16  H  0  1  N  N  N  23.367  76.375  27.979   0.736   0.507   0.132  H16  AKU  43  
AKU  H17  H17  H  0  1  N  N  N  24.737  75.423  27.312   0.511  -0.830  -1.021  H17  AKU  44  
AKU  H18  H18  H  0  1  N  N  N  26.577  73.247  32.189   5.291  -0.925  -2.453  H18  AKU  45  
AKU  H19  H19  H  0  1  N  N  N  22.759  78.769  23.031  -4.677  -0.571  -1.372  H19  AKU  46  
AKU  H20  H20  H  0  1  N  N  N  25.822  75.678  31.877   3.303  -2.325  -1.692  H20  AKU  47  
AKU  H21  H21  H  0  1  N  N  N  26.995  70.981  30.582   6.602   1.508  -1.668  H21  AKU  48  
AKU  H22  H22  H  0  1  N  N  N  26.837  70.248  28.236   6.435   3.297   0.004  H22  AKU  49  
AKU  H23  H23  H  0  1  N  N  N  26.109  71.795  26.477   4.655   3.261   1.699  H23  AKU  50  
AKU  H24  H24  H  0  1  N  N  N  25.514  74.118  27.004   3.023   1.443   1.743  H24  AKU  51  
#   #
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
AKU  C10  O1   SING  N  N   1  
AKU  O1   C2   SING  N  N   2  
AKU  O2   C11  SING  N  N   3  
AKU  O2   C3   SING  N  N   4  
AKU  C2   C3   DOUB  Y  N   5  
AKU  C2   C1   SING  Y  N   6  
AKU  C3   C4   SING  Y  N   7  
AKU  C1   C6   DOUB  Y  N   8  
AKU  C4   C5   DOUB  Y  N   9  
AKU  C6   C5   SING  Y  N  10  
AKU  C6   C9   SING  N  N  11  
AKU  C5   C7   SING  N  N  12  
AKU  C9   C8   SING  N  N  13  
AKU  C7   N1   SING  N  N  14  
AKU  C7   C13  SING  N  N  15  
AKU  C8   N1   SING  N  N  16  
AKU  C21  C22  DOUB  Y  N  17  
AKU  C21  C20  SING  Y  N  18  
AKU  N1   C12  SING  N  N  19  
AKU  C22  C18  SING  Y  N  20  
AKU  C13  C14  SING  N  N  21  
AKU  C12  O3   DOUB  N  N  22  
AKU  C20  C19  DOUB  Y  N  23  
AKU  C18  C15  SING  Y  N  24  
AKU  C18  C17  DOUB  Y  N  25  
AKU  C14  C15  SING  N  N  26  
AKU  C15  C16  DOUB  Y  N  27  
AKU  C19  C17  SING  Y  N  28  
AKU  C17  N2   SING  Y  N  29  
AKU  C16  N2   SING  Y  N  30  
AKU  C4   H1   SING  N  N  31  
AKU  C14  H2   SING  N  N  32  
AKU  C14  H3   SING  N  N  33  
AKU  C11  H4   SING  N  N  34  
AKU  C11  H5   SING  N  N  35  
AKU  C11  H6   SING  N  N  36  
AKU  C7   H7   SING  N  N  37  
AKU  C8   H8   SING  N  N  38  
AKU  C8   H9   SING  N  N  39  
AKU  C9   H10  SING  N  N  40  
AKU  C9   H11  SING  N  N  41  
AKU  C10  H12  SING  N  N  42  
AKU  C10  H13  SING  N  N  43  
AKU  C10  H14  SING  N  N  44  
AKU  C12  H15  SING  N  N  45  
AKU  C13  H16  SING  N  N  46  
AKU  C13  H17  SING  N  N  47  
AKU  N2   H18  SING  N  N  48  
AKU  C1   H19  SING  N  N  49  
AKU  C16  H20  SING  N  N  50  
AKU  C19  H21  SING  N  N  51  
AKU  C20  H22  SING  N  N  52  
AKU  C21  H23  SING  N  N  53  
AKU  C22  H24  SING  N  N  54  
#   #
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
AKU  SMILES            ACDLabs               12.01  "c2c1C(N(CCc1cc(c2OC)OC)C=O)CCc3cnc4c3cccc4"  
AKU  InChI             InChI                 1.03   "InChI=1S/C22H24N2O3/c1-26-21-11-15-9-10-24(14-25)20(18(15)12-22(21)27-2)8-7-16-13-23-19-6-4-3-5-17(16)19/h3-6,11-14,20,23H,7-10H2,1-2H3/t20-/m0/s1"  
AKU  InChIKey          InChI                 1.03   PIORUUQSJASDET-FQEVSTJZSA-N  
AKU  SMILES_CANONICAL  CACTVS                3.385  "COc1cc2CCN(C=O)[C@@H](CCc3c[nH]c4ccccc34)c2cc1OC"  
AKU  SMILES            CACTVS                3.385  "COc1cc2CCN(C=O)[CH](CCc3c[nH]c4ccccc34)c2cc1OC"  
AKU  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "COc1cc2c(cc1OC)[C@@H](N(CC2)C=O)CCc3c[nH]c4c3cccc4"  
AKU  SMILES            "OpenEye OEToolkits"  2.0.6  "COc1cc2c(cc1OC)C(N(CC2)C=O)CCc3c[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
AKU  "SYSTEMATIC NAME"  ACDLabs               12.01  "(1S)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde"  
AKU  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "(1~{S})-1-[2-(1~{H}-indol-3-yl)ethyl]-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
AKU  "Create component"  2018-11-08  PDBJ  
AKU  "Initial release"   2019-10-23  RCSB  
##
