data_AH3
#

_chem_comp.id                                   AH3
_chem_comp.name                                 "7-ethoxy-6-methoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H17 N O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-11-01
_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                       235.279
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    AH3
_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       6IM6
_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
AH3  C4   C1   C  0  1  Y  N  N  81.674  158.416  24.236   0.646   1.034   0.151  C4   AH3   1  
AH3  C5   C2   C  0  1  Y  N  N  81.966  158.257  25.595  -0.621   0.472   0.219  C5   AH3   2  
AH3  C6   C3   C  0  1  Y  N  N  82.782  157.211  26.016  -0.772  -0.896   0.143  C6   AH3   3  
AH3  C11  C4   C  0  1  N  N  N  80.954  158.501  21.469   3.077   2.216   0.017  C11  AH3   4  
AH3  C7   C5   C  0  1  N  N  N  81.363  159.237  26.570  -1.794   1.404   0.390  C7   AH3   5  
AH3  C8   C6   C  0  1  N  N  N  82.096  157.682  28.374  -3.168  -0.654   0.812  C8   AH3   6  
AH3  C9   C7   C  0  1  N  N  N  83.110  157.005  27.475  -2.117  -1.572   0.189  C9   AH3   7  
AH3  C10  C8   C  0  1  N  N  N  84.691  154.966  23.001   2.473  -3.358  -0.263  C10  AH3   8  
AH3  C12  C9   C  0  1  N  N  N  80.893  158.340  19.981   4.538   2.656  -0.087  C12  AH3   9  
AH3  C13  C10  C  0  1  N  N  N  82.221  160.131  28.681  -4.043   1.184  -0.567  C13  AH3  10  
AH3  N1   N1   N  0  1  N  N  N  81.906  159.063  27.925  -3.046   0.669   0.178  N1   AH3  11  
AH3  C3   C11  C  0  1  Y  N  N  82.190  157.547  23.298   1.764   0.232   0.011  C3   AH3  12  
AH3  C1   C12  C  0  1  Y  N  N  83.305  156.341  25.058   0.350  -1.705   0.013  C1   AH3  13  
AH3  C2   C13  C  0  1  Y  N  N  83.018  156.490  23.719   1.614  -1.149  -0.062  C2   AH3  14  
AH3  O1   O1   O  0  1  N  N  N  83.490  155.678  22.721   2.705  -1.950  -0.195  O1   AH3  15  
AH3  O2   O2   O  0  1  N  N  N  81.982  157.624  21.947   3.002   0.791  -0.065  O2   AH3  16  
AH3  O3   O3   O  0  1  N  N  N  82.036  161.293  28.363  -5.068   0.554  -0.727  O3   AH3  17  
AH3  H1   H1   H  0  1  N  N  N  81.037  159.228  23.918   0.760   2.107   0.204  H1   AH3  18  
AH3  H2   H2   H  0  1  N  N  N  81.197  159.543  21.726   2.665   2.546   0.971  H2   AH3  19  
AH3  H3   H3   H  0  1  N  N  N  79.987  158.229  21.918   2.505   2.657  -0.799  H3   AH3  20  
AH3  H4   H4   H  0  1  N  N  N  81.581  160.259  26.228  -1.784   1.819   1.398  H4   AH3  21  
AH3  H5   H5   H  0  1  N  N  N  80.274  159.085  26.600  -1.722   2.214  -0.336  H5   AH3  22  
AH3  H6   H6   H  0  1  N  N  N  81.139  157.142  28.322  -4.164  -1.059   0.633  H6   AH3  23  
AH3  H7   H7   H  0  1  N  N  N  82.463  157.679  29.411  -2.993  -0.567   1.884  H7   AH3  24  
AH3  H8   H8   H  0  1  N  N  N  83.115  155.926  27.691  -2.423  -1.831  -0.824  H8   AH3  25  
AH3  H9   H9   H  0  1  N  N  N  84.106  157.425  27.680  -2.040  -2.483   0.783  H9   AH3  26  
AH3  H10  H10  H  0  1  N  N  N  84.966  154.353  22.130   3.424  -3.879  -0.368  H10  AH3  27  
AH3  H11  H11  H  0  1  N  N  N  85.499  155.681  23.217   1.976  -3.689   0.649  H11  AH3  28  
AH3  H12  H12  H  0  1  N  N  N  84.536  154.314  23.873   1.840  -3.580  -1.122  H12  AH3  29  
AH3  H13  H13  H  0  1  N  N  N  80.113  158.999  19.572   5.110   2.214   0.729  H13  AH3  30  
AH3  H14  H14  H  0  1  N  N  N  81.866  158.608  19.543   4.951   2.325  -1.040  H14  AH3  31  
AH3  H15  H15  H  0  1  N  N  N  80.656  157.294  19.735   4.595   3.743  -0.024  H15  AH3  32  
AH3  H16  H16  H  0  1  N  N  N  82.673  159.944  29.644  -3.931   2.157  -1.023  H16  AH3  33  
AH3  H17  H17  H  0  1  N  N  N  83.949  155.533  25.373   0.233  -2.777  -0.040  H17  AH3  34  
#   #
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
AH3  C12  C11  SING  N  N   1  
AH3  C11  O2   SING  N  N   2  
AH3  O2   C3   SING  N  N   3  
AH3  O1   C10  SING  N  N   4  
AH3  O1   C2   SING  N  N   5  
AH3  C3   C2   DOUB  Y  N   6  
AH3  C3   C4   SING  Y  N   7  
AH3  C2   C1   SING  Y  N   8  
AH3  C4   C5   DOUB  Y  N   9  
AH3  C1   C6   DOUB  Y  N  10  
AH3  C5   C6   SING  Y  N  11  
AH3  C5   C7   SING  N  N  12  
AH3  C6   C9   SING  N  N  13  
AH3  C7   N1   SING  N  N  14  
AH3  C9   C8   SING  N  N  15  
AH3  N1   C8   SING  N  N  16  
AH3  N1   C13  SING  N  N  17  
AH3  O3   C13  DOUB  N  N  18  
AH3  C4   H1   SING  N  N  19  
AH3  C11  H2   SING  N  N  20  
AH3  C11  H3   SING  N  N  21  
AH3  C7   H4   SING  N  N  22  
AH3  C7   H5   SING  N  N  23  
AH3  C8   H6   SING  N  N  24  
AH3  C8   H7   SING  N  N  25  
AH3  C9   H8   SING  N  N  26  
AH3  C9   H9   SING  N  N  27  
AH3  C10  H10  SING  N  N  28  
AH3  C10  H11  SING  N  N  29  
AH3  C10  H12  SING  N  N  30  
AH3  C12  H13  SING  N  N  31  
AH3  C12  H14  SING  N  N  32  
AH3  C12  H15  SING  N  N  33  
AH3  C13  H16  SING  N  N  34  
AH3  C1   H17  SING  N  N  35  
#   #
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
AH3  SMILES            ACDLabs               12.01  "c2c1c(CCN(C1)C=O)cc(c2OCC)OC"  
AH3  InChI             InChI                 1.03   "InChI=1S/C13H17NO3/c1-3-17-13-7-11-8-14(9-15)5-4-10(11)6-12(13)16-2/h6-7,9H,3-5,8H2,1-2H3"  
AH3  InChIKey          InChI                 1.03   AHNXCKQTSDSRHD-UHFFFAOYSA-N  
AH3  SMILES_CANONICAL  CACTVS                3.385  "CCOc1cc2CN(CCc2cc1OC)C=O"  
AH3  SMILES            CACTVS                3.385  "CCOc1cc2CN(CCc2cc1OC)C=O"  
AH3  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CCOc1cc2c(cc1OC)CCN(C2)C=O"  
AH3  SMILES            "OpenEye OEToolkits"  2.0.6  "CCOc1cc2c(cc1OC)CCN(C2)C=O"  
#   #
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
AH3  "SYSTEMATIC NAME"  ACDLabs               12.01  "7-ethoxy-6-methoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde"  
AH3  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "7-ethoxy-6-methoxy-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
AH3  "Create component"  2018-11-01  PDBJ  
AH3  "Initial release"   2019-10-23  RCSB  
##
