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 
# 
