data_WOQ
# 
_chem_comp.id                                    WOQ 
_chem_comp.name                                  Setiptiline 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C19 H19 N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "[4a(13b)M,13aM]-2-methyl-2,3,4,9-tetrahydro-1H-dibenzo[3,4:6,7]cyclohepta[1,2-c]pyridine; Tecipul; delta(13b,4a),4a-Carba-mianserin; MO-8282; ORG-8282" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-10-09 
_chem_comp.pdbx_modified_date                    2024-04-26 
_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                        261.361 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WOQ 
_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        8UH3 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
WOQ N   N1  N 0 1 N N N N N N 144.462 131.245 98.800  -3.237 0.785  -0.493 N   WOQ 1  
WOQ C   C1  C 0 1 N N N N N N 145.860 131.473 98.440  -4.693 0.600  -0.428 C   WOQ 2  
WOQ C1  C2  C 0 1 N N N N N N 143.708 132.495 98.761  -2.817 1.954  0.299  C1  WOQ 3  
WOQ C10 C3  C 0 1 Y N N N N N 140.154 127.924 96.034  1.585  -2.865 -0.487 C10 WOQ 4  
WOQ C11 C4  C 0 1 Y N N N N N 140.617 129.067 96.678  0.924  -1.653 -0.596 C11 WOQ 5  
WOQ C12 C5  C 0 1 N N N N N N 139.868 130.371 96.600  1.521  -0.592 -1.480 C12 WOQ 6  
WOQ C13 C6  C 0 1 Y N N N N N 139.323 130.710 97.962  1.897  0.592  -0.631 C13 WOQ 7  
WOQ C14 C7  C 0 1 Y N N N N N 137.957 130.666 98.228  3.233  0.946  -0.552 C14 WOQ 8  
WOQ C15 C8  C 0 1 Y N N N N N 137.474 130.977 99.486  3.624  2.022  0.224  C15 WOQ 9  
WOQ C16 C9  C 0 1 Y N N N N N 138.342 131.337 100.493 2.679  2.747  0.926  C16 WOQ 10 
WOQ C17 C10 C 0 1 Y N N N N N 139.705 131.389 100.254 1.348  2.405  0.851  C17 WOQ 11 
WOQ C18 C11 C 0 1 Y N N N N N 140.206 131.074 98.990  0.943  1.315  0.059  C18 WOQ 12 
WOQ C2  C12 C 0 1 N N N N N N 142.333 132.309 99.386  -1.375 2.275  -0.080 C2  WOQ 13 
WOQ C3  C13 C 0 1 N N N N N N 141.667 131.121 98.763  -0.507 1.030  0.010  C3  WOQ 14 
WOQ C4  C14 C 0 1 N N N N N N 142.367 130.195 98.081  -1.034 -0.182 0.031  C4  WOQ 15 
WOQ C5  C15 C 0 1 N N N N N N 143.858 130.272 97.897  -2.536 -0.403 -0.013 C5  WOQ 16 
WOQ C6  C16 C 0 1 Y N N N N N 141.803 128.995 97.425  -0.247 -1.432 0.103  C6  WOQ 17 
WOQ C7  C17 C 0 1 Y N N N N N 142.488 127.783 97.521  -0.752 -2.450 0.934  C7  WOQ 18 
WOQ C8  C18 C 0 1 Y N N N N N 142.005 126.659 96.872  -0.086 -3.650 1.039  C8  WOQ 19 
WOQ C9  C19 C 0 1 Y N N N N N 140.846 126.730 96.131  1.082  -3.862 0.329  C9  WOQ 20 
WOQ H2  H2  H 0 1 N N N N N N 146.301 132.208 99.129  -5.190 1.513  -0.756 H2  WOQ 21 
WOQ H3  H3  H 0 1 N N N N N N 146.415 130.526 98.509  -4.984 -0.226 -1.077 H3  WOQ 22 
WOQ H4  H4  H 0 1 N N N N N N 145.916 131.856 97.410  -4.985 0.377  0.599  H4  WOQ 23 
WOQ H5  H5  H 0 1 N N N N N N 144.258 133.267 99.320  -3.457 2.806  0.069  H5  WOQ 24 
WOQ H6  H6  H 0 1 N N N N N N 143.590 132.814 97.715  -2.877 1.721  1.362  H6  WOQ 25 
WOQ H7  H7  H 0 1 N N N N N N 139.245 127.969 95.452  2.497  -3.032 -1.040 H7  WOQ 26 
WOQ H8  H8  H 0 1 N N N N N N 140.550 131.168 96.268  2.410  -0.984 -1.973 H8  WOQ 27 
WOQ H9  H9  H 0 1 N N N N N N 139.038 130.276 95.884  0.790  -0.287 -2.229 H9  WOQ 28 
WOQ H10 H10 H 0 1 N N N N N N 137.268 130.386 97.445  3.973  0.380  -1.099 H10 WOQ 29 
WOQ H11 H11 H 0 1 N N N N N N 136.412 130.937 99.680  4.668  2.295  0.282  H11 WOQ 30 
WOQ H12 H12 H 0 1 N N N N N N 137.958 131.580 101.473 2.986  3.585  1.536  H12 WOQ 31 
WOQ H13 H13 H 0 1 N N N N N N 140.381 131.674 101.047 0.613  2.973  1.401  H13 WOQ 32 
WOQ H14 H14 H 0 1 N N N N N N 142.440 132.146 100.469 -1.349 2.658  -1.100 H14 WOQ 33 
WOQ H15 H15 H 0 1 N N N N N N 141.724 133.208 99.209  -0.986 3.033  0.599  H15 WOQ 34 
WOQ H16 H16 H 0 1 N N N N N N 144.294 129.282 98.096  -2.890 -0.645 0.989  H16 WOQ 35 
WOQ H17 H17 H 0 1 N N N N N N 144.075 130.566 96.859  -2.754 -1.239 -0.678 H17 WOQ 36 
WOQ H18 H18 H 0 1 N N N N N N 143.396 127.721 98.102  -1.663 -2.288 1.491  H18 WOQ 37 
WOQ H19 H19 H 0 1 N N N N N N 142.539 125.723 96.947  -0.477 -4.428 1.678  H19 WOQ 38 
WOQ H20 H20 H 0 1 N N N N N N 140.476 125.851 95.624  1.601  -4.805 0.411  H20 WOQ 39 
# 
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 
WOQ C10 C9  SING Y N 1  
WOQ C10 C11 DOUB Y N 2  
WOQ C9  C8  DOUB Y N 3  
WOQ C12 C11 SING N N 4  
WOQ C12 C13 SING N N 5  
WOQ C11 C6  SING Y N 6  
WOQ C8  C7  SING Y N 7  
WOQ C6  C7  DOUB Y N 8  
WOQ C6  C4  SING N N 9  
WOQ C5  C4  SING N N 10 
WOQ C5  N   SING N N 11 
WOQ C13 C14 DOUB Y N 12 
WOQ C13 C18 SING Y N 13 
WOQ C4  C3  DOUB N N 14 
WOQ C14 C15 SING Y N 15 
WOQ C   N   SING N N 16 
WOQ C1  N   SING N N 17 
WOQ C1  C2  SING N N 18 
WOQ C3  C18 SING N N 19 
WOQ C3  C2  SING N N 20 
WOQ C18 C17 DOUB Y N 21 
WOQ C15 C16 DOUB Y N 22 
WOQ C17 C16 SING Y N 23 
WOQ C   H2  SING N N 24 
WOQ C   H3  SING N N 25 
WOQ C   H4  SING N N 26 
WOQ C1  H5  SING N N 27 
WOQ C1  H6  SING N N 28 
WOQ C10 H7  SING N N 29 
WOQ C12 H8  SING N N 30 
WOQ C12 H9  SING N N 31 
WOQ C14 H10 SING N N 32 
WOQ C15 H11 SING N N 33 
WOQ C16 H12 SING N N 34 
WOQ C17 H13 SING N N 35 
WOQ C2  H14 SING N N 36 
WOQ C2  H15 SING N N 37 
WOQ C5  H16 SING N N 38 
WOQ C5  H17 SING N N 39 
WOQ C7  H18 SING N N 40 
WOQ C8  H19 SING N N 41 
WOQ C9  H20 SING N N 42 
# 
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 
WOQ SMILES           ACDLabs              12.01 "CN1CC2=C(CC1)c1ccccc1Cc1ccccc21"                                                                    
WOQ InChI            InChI                1.06  "InChI=1S/C19H19N/c1-20-11-10-18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)19(18)13-20/h2-9H,10-13H2,1H3" 
WOQ InChIKey         InChI                1.06  GVPIXRLYKVFFMK-UHFFFAOYSA-N                                                                          
WOQ SMILES_CANONICAL CACTVS               3.385 "CN1CCC2=C(C1)c3ccccc3Cc4ccccc24"                                                                    
WOQ SMILES           CACTVS               3.385 "CN1CCC2=C(C1)c3ccccc3Cc4ccccc24"                                                                    
WOQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1CCC2=C(C1)c3ccccc3Cc4c2cccc4"                                                                    
WOQ SMILES           "OpenEye OEToolkits" 2.0.7 "CN1CCC2=C(C1)c3ccccc3Cc4c2cccc4"                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           WOQ 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   12.01 
_pdbx_chem_comp_identifier.identifier        "[4a(13b)M,13aM]-2-methyl-2,3,4,9-tetrahydro-1H-dibenzo[3,4:6,7]cyclohepta[1,2-c]pyridine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
WOQ "Create component" 2023-10-09 RCSB 
WOQ "Initial release"  2024-05-01 RCSB 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 WOQ "[4a(13b)M,13aM]-2-methyl-2,3,4,9-tetrahydro-1H-dibenzo[3,4:6,7]cyclohepta[1,2-c]pyridine" PDB ? 
2 WOQ Tecipul                                                                                    PDB ? 
3 WOQ "delta(13b,4a),4a-Carba-mianserin"                                                         PDB ? 
4 WOQ MO-8282                                                                                    PDB ? 
5 WOQ ORG-8282                                                                                   PDB ? 
# 
