data_R9T
#

_chem_comp.id                                   R9T
_chem_comp.name                                 "(1~{R})-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H25 N O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        R-Tetrahydropapaverine
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2016-07-11
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       343.417
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    R9T
_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       5KOK
_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
R9T  O19  O1   O  0  1  N  N  N  -13.473  29.892   2.887  -4.220   2.365   0.532  O19  R9T   1  
R9T  O18  O2   O  0  1  N  N  N  -13.978  27.364   3.765  -5.859   0.166   0.236  O18  R9T   2  
R9T  O22  O3   O  0  1  N  N  N   -9.106  31.086  -4.748   4.891  -1.372   1.073  O22  R9T   3  
R9T  O23  O4   O  0  1  N  N  N   -6.463  31.318  -4.714   5.952   0.652  -0.465  O23  R9T   4  
R9T  N10  N1   N  0  1  N  N  N   -8.951  27.164  -0.370   0.159  -1.690  -0.439  N10  R9T   5  
R9T  C9   C1   C  0  1  N  N  R   -9.932  28.252  -0.233  -0.286  -0.295  -0.509  C9   R9T   6  
R9T  C8   C2   C  0  1  Y  N  N  -11.008  27.954   0.865  -1.777  -0.206  -0.313  C8   R9T   7  
R9T  C3   C3   C  0  1  Y  N  N  -11.256  26.730   1.287  -2.596  -1.305  -0.457  C3   R9T   8  
R9T  C2   C4   C  0  1  N  N  N  -10.510  25.539   0.767  -2.043  -2.663  -0.807  C2   R9T   9  
R9T  C1   C5   C  0  1  N  N  N   -9.638  25.854  -0.460  -0.626  -2.522  -1.365  C1   R9T  10  
R9T  C11  C6   C  0  1  N  N  N   -9.190  29.551   0.019   0.416   0.514   0.584  C11  R9T  11  
R9T  C7   C7   C  0  1  Y  N  N  -11.756  29.056   1.403  -2.325   1.025   0.020  C7   R9T  12  
R9T  C12  C8   C  0  1  Y  N  N   -8.448  30.013  -1.252   1.897   0.551   0.309  C12  R9T  13  
R9T  C4   C9   C  0  1  Y  N  N  -12.266  26.487   2.294  -3.965  -1.178  -0.273  C4   R9T  14  
R9T  C6   C10  C  0  1  Y  N  N  -12.731  28.829   2.351  -3.689   1.157   0.206  C6   R9T  15  
R9T  C5   C11  C  0  1  Y  N  N  -12.985  27.551   2.797  -4.516   0.047   0.057  C5   R9T  16  
R9T  C13  C12  C  0  1  Y  N  N   -9.148  30.330  -2.415   2.719  -0.433   0.824  C13  R9T  17  
R9T  C17  C13  C  0  1  Y  N  N   -7.063  30.145  -1.237   2.430   1.567  -0.463  C17  R9T  18  
R9T  C14  C14  C  0  1  Y  N  N   -8.456  30.755  -3.543   4.081  -0.404   0.567  C14  R9T  19  
R9T  C16  C15  C  0  1  Y  N  N   -6.373  30.581  -2.371   3.788   1.605  -0.719  C16  R9T  20  
R9T  C15  C16  C  0  1  Y  N  N   -7.082  30.885  -3.525   4.617   0.618  -0.210  C15  R9T  21  
R9T  C21  C17  C  0  1  N  N  N  -13.072  31.182   2.502  -3.310   3.459   0.667  C21  R9T  22  
R9T  C20  C18  C  0  1  N  N  N  -14.573  26.090   3.827  -6.643  -1.016   0.067  C20  R9T  23  
R9T  C24  C19  C  0  1  N  N  N  -10.493  30.870  -4.766   4.271  -2.390   1.862  C24  R9T  24  
R9T  C25  C20  C  0  1  N  N  N   -5.268  32.031  -4.562   6.432   1.730  -1.270  C25  R9T  25  
R9T  H1   H1   H  0  1  N  N  N   -8.346  27.164   0.426   0.098  -2.042   0.504  H1   R9T  26  
R9T  H3   H3   H  0  1  N  N  N  -10.467  28.354  -1.189  -0.026   0.117  -1.484  H3   R9T  27  
R9T  H4   H4   H  0  1  N  N  N  -11.240  24.765   0.487  -2.019  -3.286   0.087  H4   R9T  28  
R9T  H5   H5   H  0  1  N  N  N   -9.860  25.157   1.568  -2.680  -3.131  -1.557  H5   R9T  29  
R9T  H6   H6   H  0  1  N  N  N  -10.280  25.857  -1.353  -0.664  -2.044  -2.344  H6   R9T  30  
R9T  H7   H7   H  0  1  N  N  N   -8.876  25.066  -0.559  -0.167  -3.506  -1.452  H7   R9T  31  
R9T  H8   H8   H  0  1  N  N  N   -8.460  29.398   0.828   0.023   1.531   0.593  H8   R9T  32  
R9T  H9   H9   H  0  1  N  N  N   -9.911  30.326   0.318   0.238   0.047   1.553  H9   R9T  33  
R9T  H10  H10  H  0  1  N  N  N  -11.555  30.062   1.065  -1.682   1.885   0.134  H10  R9T  34  
R9T  H11  H11  H  0  1  N  N  N  -12.455  25.484   2.648  -4.604  -2.041  -0.389  H11  R9T  35  
R9T  H12  H12  H  0  1  N  N  N  -10.224  30.246  -2.440   2.301  -1.226   1.427  H12  R9T  36  
R9T  H13  H13  H  0  1  N  N  N   -6.514  29.907  -0.338   1.784   2.332  -0.867  H13  R9T  37  
R9T  H14  H14  H  0  1  N  N  N   -5.298  30.681  -2.350   4.202   2.400  -1.322  H14  R9T  38  
R9T  H15  H15  H  0  1  N  N  N  -13.723  31.927   2.982  -2.588   3.236   1.451  H15  R9T  39  
R9T  H16  H16  H  0  1  N  N  N  -12.031  31.350   2.813  -2.787   3.614  -0.276  H16  R9T  40  
R9T  H17  H17  H  0  1  N  N  N  -13.148  31.279   1.409  -3.863   4.361   0.928  H17  R9T  41  
R9T  H18  H18  H  0  1  N  N  N  -15.331  26.077   4.624  -6.319  -1.773   0.781  H18  R9T  42  
R9T  H19  H19  H  0  1  N  N  N  -15.051  25.861   2.863  -7.694  -0.782   0.237  H19  R9T  43  
R9T  H20  H20  H  0  1  N  N  N  -13.802  25.335   4.042  -6.516  -1.395  -0.947  H20  R9T  44  
R9T  H21  H21  H  0  1  N  N  N  -10.897  31.160  -5.747   5.028  -3.096   2.203  H21  R9T  45  
R9T  H22  H22  H  0  1  N  N  N  -10.701  29.805  -4.584   3.784  -1.935   2.724  H22  R9T  46  
R9T  H23  H23  H  0  1  N  N  N  -10.969  31.476  -3.981   3.529  -2.914   1.260  H23  R9T  47  
R9T  H24  H24  H  0  1  N  N  N   -4.881  32.314  -5.552   7.511   1.638  -1.396  H24  R9T  48  
R9T  H25  H25  H  0  1  N  N  N   -5.455  32.938  -3.969   5.949   1.699  -2.246  H25  R9T  49  
R9T  H26  H26  H  0  1  N  N  N   -4.529  31.401  -4.046   6.204   2.678  -0.781  H26  R9T  50  
#   #
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
R9T  C24  O22  SING  N  N   1  
R9T  O22  C14  SING  N  N   2  
R9T  O23  C25  SING  N  N   3  
R9T  O23  C15  SING  N  N   4  
R9T  C14  C15  DOUB  Y  N   5  
R9T  C14  C13  SING  Y  N   6  
R9T  C15  C16  SING  Y  N   7  
R9T  C13  C12  DOUB  Y  N   8  
R9T  C16  C17  DOUB  Y  N   9  
R9T  C12  C17  SING  Y  N  10  
R9T  C12  C11  SING  N  N  11  
R9T  C1   N10  SING  N  N  12  
R9T  C1   C2   SING  N  N  13  
R9T  N10  C9   SING  N  N  14  
R9T  C9   C11  SING  N  N  15  
R9T  C9   C8   SING  N  N  16  
R9T  C2   C3   SING  N  N  17  
R9T  C8   C3   DOUB  Y  N  18  
R9T  C8   C7   SING  Y  N  19  
R9T  C3   C4   SING  Y  N  20  
R9T  C7   C6   DOUB  Y  N  21  
R9T  C4   C5   DOUB  Y  N  22  
R9T  C6   C5   SING  Y  N  23  
R9T  C6   O19  SING  N  N  24  
R9T  C21  O19  SING  N  N  25  
R9T  C5   O18  SING  N  N  26  
R9T  O18  C20  SING  N  N  27  
R9T  N10  H1   SING  N  N  28  
R9T  C9   H3   SING  N  N  29  
R9T  C2   H4   SING  N  N  30  
R9T  C2   H5   SING  N  N  31  
R9T  C1   H6   SING  N  N  32  
R9T  C1   H7   SING  N  N  33  
R9T  C11  H8   SING  N  N  34  
R9T  C11  H9   SING  N  N  35  
R9T  C7   H10  SING  N  N  36  
R9T  C4   H11  SING  N  N  37  
R9T  C13  H12  SING  N  N  38  
R9T  C17  H13  SING  N  N  39  
R9T  C16  H14  SING  N  N  40  
R9T  C21  H15  SING  N  N  41  
R9T  C21  H16  SING  N  N  42  
R9T  C21  H17  SING  N  N  43  
R9T  C20  H18  SING  N  N  44  
R9T  C20  H19  SING  N  N  45  
R9T  C20  H20  SING  N  N  46  
R9T  C24  H21  SING  N  N  47  
R9T  C24  H22  SING  N  N  48  
R9T  C24  H23  SING  N  N  49  
R9T  C25  H24  SING  N  N  50  
R9T  C25  H25  SING  N  N  51  
R9T  C25  H26  SING  N  N  52  
#   #
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
R9T  InChI             InChI                 1.03   "InChI=1S/C20H25NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-6,10-12,16,21H,7-9H2,1-4H3/t16-/m1/s1"  
R9T  InChIKey          InChI                 1.03   YXWQTVWJNHKSCC-MRXNPFEDSA-N  
R9T  SMILES_CANONICAL  CACTVS                3.385  "COc1ccc(C[C@H]2NCCc3cc(OC)c(OC)cc23)cc1OC"  
R9T  SMILES            CACTVS                3.385  "COc1ccc(C[CH]2NCCc3cc(OC)c(OC)cc23)cc1OC"  
R9T  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.5  "COc1ccc(cc1OC)C[C@@H]2c3cc(c(cc3CCN2)OC)OC"  
R9T  SMILES            "OpenEye OEToolkits"  2.0.5  "COc1ccc(cc1OC)CC2c3cc(c(cc3CCN2)OC)OC"  
#
_pdbx_chem_comp_identifier.comp_id          R9T
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.5
_pdbx_chem_comp_identifier.identifier       "(1~{R})-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
R9T  "Create component"  2016-07-11  RCSB  
R9T  "Initial release"   2016-09-07  RCSB  
R9T  "Modify synonyms"   2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     R9T
_pdbx_chem_comp_synonyms.name        R-Tetrahydropapaverine
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
