data_T9F
# 
_chem_comp.id                                    T9F 
_chem_comp.name                                  "4-(4-methoxyphenyl)-1,2,3,6-tetrahydropyridine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H15 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-28 
_chem_comp.pdbx_modified_date                    2023-11-24 
_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                        189.254 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     T9F 
_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        7GQ9 
_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 
T9F C4  C1  C 0 1 Y N N N N N 7.644  -22.966 -17.769 -0.015 -0.094 -0.045 C4  T9F 1  
T9F C5  C2  C 0 1 Y N N N N N 8.966  -22.720 -17.397 0.608  -1.212 -0.603 C5  T9F 2  
T9F C6  C3  C 0 1 Y N N N N N 9.434  -23.097 -16.150 1.984  -1.287 -0.637 C6  T9F 3  
T9F C7  C4  C 0 1 N N N N N N 7.109  -22.457 -19.056 -1.490 -0.013 -0.001 C7  T9F 4  
T9F C8  C5  C 0 1 N N N N N N 6.352  -23.207 -19.864 -2.148 -0.880 0.737  C8  T9F 5  
T9F C10 C6  C 0 1 N N N N N N 7.574  -20.993 -21.014 -3.663 0.725  -0.945 C10 T9F 6  
T9F N   N1  N 0 1 N N N N N N 6.298  -21.403 -21.587 -4.200 0.386  0.382  N   T9F 7  
T9F C   C7  C 0 1 N N N N N N 10.137 -23.789 -13.426 4.833  0.770  0.399  C   T9F 8  
T9F O   O1  O 0 1 N N N N N N 8.823  -24.020 -13.944 4.106  -0.329 -0.153 O   T9F 9  
T9F C1  C8  C 0 1 Y N N N N N 8.584  -23.729 -15.260 2.750  -0.252 -0.117 C1  T9F 10 
T9F C11 C9  C 0 1 N N N N N N 7.482  -21.044 -19.494 -2.177 1.062  -0.797 C11 T9F 11 
T9F C2  C10 C 0 1 Y N N N N N 7.287  -24.042 -15.635 2.135  0.862  0.439  C2  T9F 12 
T9F C3  C11 C 0 1 Y N N N N N 6.820  -23.659 -16.876 0.759  0.944  0.476  C3  T9F 13 
T9F C9  C12 C 0 1 N N N N N N 5.885  -22.749 -21.201 -3.645 -0.892 0.848  C9  T9F 14 
T9F H1  H1  H 0 1 N N N N N N 9.633  -22.229 -18.091 0.012  -2.017 -1.007 H1  T9F 15 
T9F H2  H2  H 0 1 N N N N N N 10.459 -22.899 -15.873 2.466  -2.151 -1.068 H2  T9F 16 
T9F H3  H3  H 0 1 N N N N N N 6.065  -24.193 -19.530 -1.585 -1.618 1.289  H3  T9F 17 
T9F H4  H4  H 0 1 N N N N N N 8.367  -21.674 -21.357 -3.780 -0.126 -1.616 H4  T9F 18 
T9F H5  H5  H 0 1 N N N N N N 7.808  -19.967 -21.334 -4.195 1.586  -1.349 H5  T9F 19 
T9F H6  H6  H 0 1 N N N N N N 6.375  -21.370 -22.584 -5.208 0.359  0.368  H6  T9F 20 
T9F H8  H8  H 0 1 N N N N N N 10.167 -24.070 -12.363 4.578  1.682  -0.140 H8  T9F 21 
T9F H9  H9  H 0 1 N N N N N N 10.864 -24.395 -13.986 4.574  0.885  1.452  H9  T9F 22 
T9F H10 H10 H 0 1 N N N N N N 10.390 -22.724 -13.531 5.903  0.581  0.307  H10 T9F 23 
T9F H11 H11 H 0 1 N N N N N N 8.454  -20.769 -19.058 -2.071 2.017  -0.284 H11 T9F 24 
T9F H12 H12 H 0 1 N N N N N N 6.713  -20.338 -19.149 -1.720 1.129  -1.785 H12 T9F 25 
T9F H13 H13 H 0 1 N N N N N N 6.643  -24.584 -14.958 2.734  1.664  0.842  H13 T9F 26 
T9F H14 H14 H 0 1 N N N N N N 5.806  -23.897 -17.161 0.281  1.810  0.909  H14 T9F 27 
T9F H15 H15 H 0 1 N N N N N N 4.785  -22.779 -21.204 -4.044 -1.702 0.237  H15 T9F 28 
T9F H16 H16 H 0 1 N N N N N N 6.273  -23.451 -21.954 -3.931 -1.052 1.887  H16 T9F 29 
# 
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 
T9F N   C9  SING N N 1  
T9F N   C10 SING N N 2  
T9F C9  C8  SING N N 3  
T9F C10 C11 SING N N 4  
T9F C8  C7  DOUB N N 5  
T9F C11 C7  SING N N 6  
T9F C7  C4  SING N N 7  
T9F C4  C5  DOUB Y N 8  
T9F C4  C3  SING Y N 9  
T9F C5  C6  SING Y N 10 
T9F C3  C2  DOUB Y N 11 
T9F C6  C1  DOUB Y N 12 
T9F C2  C1  SING Y N 13 
T9F C1  O   SING N N 14 
T9F O   C   SING N N 15 
T9F C5  H1  SING N N 16 
T9F C6  H2  SING N N 17 
T9F C8  H3  SING N N 18 
T9F C10 H4  SING N N 19 
T9F C10 H5  SING N N 20 
T9F N   H6  SING N N 21 
T9F C   H8  SING N N 22 
T9F C   H9  SING N N 23 
T9F C   H10 SING N N 24 
T9F C11 H11 SING N N 25 
T9F C11 H12 SING N N 26 
T9F C2  H13 SING N N 27 
T9F C3  H14 SING N N 28 
T9F C9  H15 SING N N 29 
T9F C9  H16 SING N N 30 
# 
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 
T9F SMILES           ACDLabs              12.01 "COc1ccc(cc1)C1=CCNCC1"                                                        
T9F InChI            InChI                1.06  "InChI=1S/C12H15NO/c1-14-12-4-2-10(3-5-12)11-6-8-13-9-7-11/h2-6,13H,7-9H2,1H3" 
T9F InChIKey         InChI                1.06  XWENGDIACIBQQL-UHFFFAOYSA-N                                                    
T9F SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1)C2=CCNCC2"                                                        
T9F SMILES           CACTVS               3.385 "COc1ccc(cc1)C2=CCNCC2"                                                        
T9F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)C2=CCNCC2"                                                        
T9F SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)C2=CCNCC2"                                                        
# 
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 
T9F "SYSTEMATIC NAME" ACDLabs              12.01 "4-(4-methoxyphenyl)-1,2,3,6-tetrahydropyridine" 
T9F "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-(4-methoxyphenyl)-1,2,3,6-tetrahydropyridine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
T9F "Create component" 2023-08-28 RCSB 
T9F "Initial release"  2023-11-29 RCSB 
# 
