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 ? ##