data_S9T # _chem_comp.id S9T _chem_comp.name "(1~{S})-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 S-Tetrahydropapaverine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-11 _chem_comp.pdbx_modified_date 2020-06-17 _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 S9T _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 S9T C21 C1 C 0 1 N N N -10.544 26.880 -4.156 -3.026 3.417 -0.691 C21 S9T 1 S9T O19 O1 O 0 1 N N N -9.345 26.976 -3.447 -4.019 2.405 -0.518 O19 S9T 2 S9T C6 C2 C 0 1 Y N N -8.189 27.129 -4.207 -3.579 1.151 -0.228 C6 S9T 3 S9T C5 C3 C 0 1 Y N N -6.960 27.061 -3.583 -4.491 0.115 -0.046 C5 S9T 4 S9T O18 O2 O 0 1 N N N -6.882 26.831 -2.196 -5.826 0.352 -0.156 O18 S9T 5 S9T C20 C4 C 0 1 N N N -6.039 25.776 -1.831 -6.701 -0.760 0.044 C20 S9T 6 S9T C4 C5 C 0 1 Y N N -5.813 27.221 -4.318 -4.033 -1.157 0.246 C4 S9T 7 S9T C3 C6 C 0 1 Y N N -5.900 27.453 -5.727 -2.672 -1.404 0.358 C3 S9T 8 S9T C7 C7 C 0 1 Y N N -8.280 27.361 -5.567 -2.224 0.898 -0.119 C7 S9T 9 S9T C8 C8 C 0 1 Y N N -7.091 27.523 -6.333 -1.769 -0.378 0.182 C8 S9T 10 S9T C9 C9 C 0 1 N N S -7.253 27.748 -7.862 -0.284 -0.597 0.305 C9 S9T 11 S9T C11 C10 C 0 1 N N N -7.947 26.537 -8.438 0.433 0.164 -0.813 C11 S9T 12 S9T C12 C11 C 0 1 Y N N -8.304 26.725 -9.928 1.924 0.049 -0.623 C12 S9T 13 S9T N10 N1 N 0 1 N N N -5.920 27.908 -8.567 0.035 -2.024 0.200 N10 S9T 14 S9T C1 C12 C 0 1 N N N -4.798 27.207 -7.929 -0.773 -2.798 1.155 C1 S9T 15 S9T C2 C13 C 0 1 N N N -4.616 27.602 -6.474 -2.222 -2.809 0.667 C2 S9T 16 S9T C17 C14 C 0 1 Y N N -8.675 27.992 -10.379 2.615 -0.997 -1.206 C17 S9T 17 S9T C16 C15 C 0 1 Y N N -8.995 28.189 -11.716 3.982 -1.106 -1.034 C16 S9T 18 S9T C15 C16 C 0 1 Y N N -8.948 27.116 -12.602 4.663 -0.166 -0.277 C15 S9T 19 S9T O23 O3 O 0 1 N N N -9.287 27.320 -13.952 6.007 -0.275 -0.103 O23 S9T 20 S9T C25 C17 C 0 1 N N N -9.251 28.679 -14.328 6.656 -1.381 -0.734 C25 S9T 21 S9T C14 C18 C 0 1 Y N N -8.587 25.847 -12.158 3.967 0.886 0.310 C14 S9T 22 S9T C13 C19 C 0 1 Y N N -8.259 25.645 -10.813 2.598 0.993 0.130 C13 S9T 23 S9T O22 O4 O 0 1 N N N -8.560 24.786 -13.078 4.631 1.811 1.054 O22 S9T 24 S9T C24 C20 C 0 1 N N N -8.506 23.518 -12.478 3.852 2.864 1.625 C24 S9T 25 S9T H1 H1 H 0 1 N N N -11.380 26.763 -3.450 -2.366 3.141 -1.513 H1 S9T 26 S9T H2 H2 H 0 1 N N N -10.692 27.793 -4.751 -3.510 4.367 -0.917 H2 S9T 27 S9T H3 H3 H 0 1 N N N -10.505 26.008 -4.826 -2.444 3.515 0.225 H3 S9T 28 S9T H4 H4 H 0 1 N N N -6.038 25.668 -0.736 -7.734 -0.434 -0.071 H4 S9T 29 S9T H5 H5 H 0 1 N N N -6.398 24.844 -2.291 -6.479 -1.533 -0.691 H5 S9T 30 S9T H6 H6 H 0 1 N N N -5.017 25.986 -2.179 -6.556 -1.161 1.048 H6 S9T 31 S9T H7 H7 H 0 1 N N N -4.848 27.172 -3.835 -4.738 -1.962 0.388 H7 S9T 32 S9T H8 H8 H 0 1 N N N -9.247 27.419 -6.045 -1.515 1.701 -0.260 H8 S9T 33 S9T H9 H9 H 0 1 N N N -7.869 28.643 -8.031 0.056 -0.222 1.270 H9 S9T 34 S9T H10 H10 H 0 1 N N N -8.873 26.356 -7.872 0.156 -0.262 -1.777 H10 S9T 35 S9T H11 H11 H 0 1 N N N -7.281 25.667 -8.340 0.143 1.214 -0.782 H11 S9T 36 S9T H12 H12 H 0 1 N N N -5.700 28.883 -8.599 1.021 -2.186 0.345 H12 S9T 37 S9T H14 H14 H 0 1 N N N -4.984 26.124 -7.980 -0.397 -3.820 1.209 H14 S9T 38 S9T H15 H15 H 0 1 N N N -3.875 27.446 -8.477 -0.722 -2.333 2.139 H15 S9T 39 S9T H16 H16 H 0 1 N N N -3.854 26.955 -6.016 -2.862 -3.232 1.442 H16 S9T 40 S9T H17 H17 H 0 1 N N N -4.287 28.650 -6.422 -2.296 -3.420 -0.233 H17 S9T 41 S9T H18 H18 H 0 1 N N N -8.713 28.821 -9.688 2.086 -1.730 -1.796 H18 S9T 42 S9T H19 H19 H 0 1 N N N -9.279 29.170 -12.067 4.520 -1.924 -1.490 H19 S9T 43 S9T H20 H20 H 0 1 N N N -9.524 28.774 -15.389 7.723 -1.350 -0.516 H20 S9T 44 S9T H21 H21 H 0 1 N N N -9.964 29.248 -13.714 6.235 -2.313 -0.356 H21 S9T 45 S9T H22 H22 H 0 1 N N N -8.236 29.075 -14.174 6.503 -1.325 -1.812 H22 S9T 46 S9T H23 H23 H 0 1 N N N -7.974 24.664 -10.462 2.055 1.809 0.584 H23 S9T 47 S9T H24 H24 H 0 1 N N N -8.488 22.743 -13.258 3.361 3.425 0.831 H24 S9T 48 S9T H25 H25 H 0 1 N N N -7.597 23.441 -11.864 3.099 2.440 2.289 H25 S9T 49 S9T H26 H26 H 0 1 N N N -9.391 23.376 -11.841 4.502 3.530 2.192 H26 S9T 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 S9T C25 O23 SING N N 1 S9T O23 C15 SING N N 2 S9T O22 C24 SING N N 3 S9T O22 C14 SING N N 4 S9T C15 C14 DOUB Y N 5 S9T C15 C16 SING Y N 6 S9T C14 C13 SING Y N 7 S9T C16 C17 DOUB Y N 8 S9T C13 C12 DOUB Y N 9 S9T C17 C12 SING Y N 10 S9T C12 C11 SING N N 11 S9T N10 C1 SING N N 12 S9T N10 C9 SING N N 13 S9T C11 C9 SING N N 14 S9T C1 C2 SING N N 15 S9T C9 C8 SING N N 16 S9T C2 C3 SING N N 17 S9T C8 C3 DOUB Y N 18 S9T C8 C7 SING Y N 19 S9T C3 C4 SING Y N 20 S9T C7 C6 DOUB Y N 21 S9T C4 C5 DOUB Y N 22 S9T C6 C5 SING Y N 23 S9T C6 O19 SING N N 24 S9T C21 O19 SING N N 25 S9T C5 O18 SING N N 26 S9T O18 C20 SING N N 27 S9T C21 H1 SING N N 28 S9T C21 H2 SING N N 29 S9T C21 H3 SING N N 30 S9T C20 H4 SING N N 31 S9T C20 H5 SING N N 32 S9T C20 H6 SING N N 33 S9T C4 H7 SING N N 34 S9T C7 H8 SING N N 35 S9T C9 H9 SING N N 36 S9T C11 H10 SING N N 37 S9T C11 H11 SING N N 38 S9T N10 H12 SING N N 39 S9T C1 H14 SING N N 40 S9T C1 H15 SING N N 41 S9T C2 H16 SING N N 42 S9T C2 H17 SING N N 43 S9T C17 H18 SING N N 44 S9T C16 H19 SING N N 45 S9T C25 H20 SING N N 46 S9T C25 H21 SING N N 47 S9T C25 H22 SING N N 48 S9T C13 H23 SING N N 49 S9T C24 H24 SING N N 50 S9T C24 H25 SING N N 51 S9T C24 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 S9T 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-/m0/s1" S9T InChIKey InChI 1.03 YXWQTVWJNHKSCC-INIZCTEOSA-N S9T SMILES_CANONICAL CACTVS 3.385 "COc1ccc(C[C@@H]2NCCc3cc(OC)c(OC)cc23)cc1OC" S9T SMILES CACTVS 3.385 "COc1ccc(C[CH]2NCCc3cc(OC)c(OC)cc23)cc1OC" S9T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "COc1ccc(cc1OC)C[C@H]2c3cc(c(cc3CCN2)OC)OC" S9T SMILES "OpenEye OEToolkits" 2.0.5 "COc1ccc(cc1OC)CC2c3cc(c(cc3CCN2)OC)OC" # _pdbx_chem_comp_identifier.comp_id S9T _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~{S})-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 S9T "Create component" 2016-07-11 RCSB S9T "Initial release" 2016-09-07 RCSB S9T "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id S9T _pdbx_chem_comp_synonyms.name S-Tetrahydropapaverine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##