data_F2W # _chem_comp.id F2W _chem_comp.name 6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H18 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2018-05-22 _chem_comp.pdbx_modified_date 2018-06-01 _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 208.277 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F2W _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 6GKV _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 F2W CAM C1 C 0 1 N N N 21.176 15.504 -17.032 -3.135 2.554 0.082 CAM F2W 1 F2W OAK O1 O 0 1 N N N 19.979 15.841 -17.770 -3.041 1.128 0.050 OAK F2W 2 F2W CAB C2 C 0 1 Y N N 20.017 17.156 -18.162 -1.791 0.593 0.018 CAB F2W 3 F2W CAA C3 C 0 1 Y N N 21.102 18.003 -17.908 -0.681 1.419 0.018 CAA F2W 4 F2W CAF C4 C 0 1 Y N N 21.025 19.324 -18.341 0.595 0.877 -0.015 CAF F2W 5 F2W CAJ C5 C 0 1 N N N 22.062 20.224 -18.169 1.776 1.814 -0.012 CAJ F2W 6 F2W CAI C6 C 0 1 N N N 21.711 21.747 -18.189 3.034 1.063 -0.452 CAI F2W 7 F2W NAH N1 N 1 1 N N N 21.085 21.959 -19.504 3.151 -0.164 0.351 NAH F2W 8 F2W CAO C7 C 0 1 N N N 20.534 23.321 -19.362 4.486 -0.748 0.163 CAO F2W 9 F2W CAG C8 C 0 1 N N N 19.917 21.086 -19.358 2.131 -1.121 -0.088 CAG F2W 10 F2W CAE C9 C 0 1 Y N N 19.950 19.758 -19.069 0.763 -0.492 -0.049 CAE F2W 11 F2W CAD C10 C 0 1 Y N N 18.857 18.925 -19.294 -0.347 -1.324 -0.048 CAD F2W 12 F2W CAC C11 C 0 1 Y N N 18.916 17.609 -18.871 -1.622 -0.788 -0.009 CAC F2W 13 F2W OAL O2 O 0 1 N N N 17.909 16.696 -19.040 -2.707 -1.609 -0.007 OAL F2W 14 F2W CAN C12 C 0 1 N N N 16.730 17.087 -19.769 -2.457 -3.015 -0.047 CAN F2W 15 F2W H1 H1 H 0 1 N N N 21.133 14.449 -16.724 -4.185 2.848 0.105 H1 F2W 16 F2W H2 H2 H 0 1 N N N 22.057 15.664 -17.670 -2.632 2.931 0.972 H2 F2W 17 F2W H3 H3 H 0 1 N N N 21.249 16.143 -16.140 -2.661 2.969 -0.807 H3 F2W 18 F2W H4 H4 H 0 1 N N N 21.977 17.641 -17.389 -0.808 2.491 0.042 H4 F2W 19 F2W H5 H5 H 0 1 N N N 22.528 20.007 -17.197 1.587 2.638 -0.699 H5 F2W 20 F2W H6 H6 H 0 1 N N N 22.791 20.044 -18.973 1.924 2.207 0.994 H6 F2W 21 F2W H7 H7 H 0 1 N N N 22.620 22.358 -18.087 2.954 0.803 -1.508 H7 F2W 22 F2W H8 H8 H 0 1 N N N 21.010 21.996 -17.379 3.910 1.692 -0.295 H8 F2W 23 F2W H9 H9 H 0 1 N N N 21.665 21.797 -20.303 3.013 0.054 1.326 H9 F2W 24 F2W H10 H10 H 0 1 N N N 21.346 24.057 -19.458 4.636 -0.980 -0.892 H10 F2W 25 F2W H11 H11 H 0 1 N N N 19.785 23.497 -20.148 5.244 -0.036 0.489 H11 F2W 26 F2W H12 H12 H 0 1 N N N 20.061 23.424 -18.374 4.569 -1.662 0.751 H12 F2W 27 F2W H13 H13 H 0 1 N N N 19.313 21.541 -18.559 2.351 -1.439 -1.107 H13 F2W 28 F2W H14 H14 H 0 1 N N N 19.378 21.161 -20.314 2.146 -1.989 0.570 H14 F2W 29 F2W H15 H15 H 0 1 N N N 17.975 19.301 -19.792 -0.215 -2.395 -0.073 H15 F2W 30 F2W H16 H16 H 0 1 N N N 16.027 16.242 -19.811 -3.405 -3.553 -0.042 H16 F2W 31 F2W H17 H17 H 0 1 N N N 16.251 17.937 -19.262 -1.906 -3.260 -0.955 H17 F2W 32 F2W H18 H18 H 0 1 N N N 17.012 17.381 -20.791 -1.870 -3.304 0.824 H18 F2W 33 # 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 F2W CAN OAL SING N N 1 F2W NAH CAO SING N N 2 F2W NAH CAG SING N N 3 F2W NAH CAI SING N N 4 F2W CAG CAE SING N N 5 F2W CAD CAE DOUB Y N 6 F2W CAD CAC SING Y N 7 F2W CAE CAF SING Y N 8 F2W OAL CAC SING N N 9 F2W CAC CAB DOUB Y N 10 F2W CAF CAJ SING N N 11 F2W CAF CAA DOUB Y N 12 F2W CAI CAJ SING N N 13 F2W CAB CAA SING Y N 14 F2W CAB OAK SING N N 15 F2W OAK CAM SING N N 16 F2W CAM H1 SING N N 17 F2W CAM H2 SING N N 18 F2W CAM H3 SING N N 19 F2W CAA H4 SING N N 20 F2W CAJ H5 SING N N 21 F2W CAJ H6 SING N N 22 F2W CAI H7 SING N N 23 F2W CAI H8 SING N N 24 F2W NAH H9 SING N N 25 F2W CAO H10 SING N N 26 F2W CAO H11 SING N N 27 F2W CAO H12 SING N N 28 F2W CAG H13 SING N N 29 F2W CAG H14 SING N N 30 F2W CAD H15 SING N N 31 F2W CAN H16 SING N N 32 F2W CAN H17 SING N N 33 F2W CAN H18 SING N N 34 # 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 F2W InChI InChI 1.03 "InChI=1S/C12H17NO2/c1-13-5-4-9-6-11(14-2)12(15-3)7-10(9)8-13/h6-7H,4-5,8H2,1-3H3/p+1" F2W InChIKey InChI 1.03 TXPPKWZEHFNZOE-UHFFFAOYSA-O F2W SMILES_CANONICAL CACTVS 3.385 "COc1cc2CC[NH+](C)Cc2cc1OC" F2W SMILES CACTVS 3.385 "COc1cc2CC[NH+](C)Cc2cc1OC" F2W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[NH+]1CCc2cc(c(cc2C1)OC)OC" F2W SMILES "OpenEye OEToolkits" 2.0.6 "C[NH+]1CCc2cc(c(cc2C1)OC)OC" # 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 F2W "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F2W "Create component" 2018-05-22 RCSB F2W "Initial release" 2018-06-06 RCSB #