data_I9O
# 
_chem_comp.id                                    I9O 
_chem_comp.name                                  "5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H14 F3 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-03-03 
_chem_comp.pdbx_modified_date                    2022-08-22 
_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                        281.276 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     I9O 
_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        7Z2I 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
I9O C2  C1  C 0 1 N N N 27.901 9.000  22.519 3.832  -0.643 0.607  C2  I9O 1  
I9O C11 C2  C 0 1 Y N N 25.209 9.973  19.942 1.870  2.445  -0.326 C11 I9O 2  
I9O C13 C3  C 0 1 Y N N 25.934 9.241  20.895 2.847  1.623  0.203  C13 I9O 3  
I9O C15 C4  C 0 1 N N N 27.325 13.180 19.768 -0.419 -0.066 -1.970 C15 I9O 4  
I9O C19 C5  C 0 1 N N N 29.104 12.585 18.163 -2.564 -1.160 -1.708 C19 I9O 5  
I9O C22 C6  C 0 1 N N N 29.478 12.615 16.660 -3.488 -1.782 -0.651 C22 I9O 6  
I9O C25 C7  C 0 1 Y N N 29.313 14.022 16.191 -3.893 -0.691 0.306  C25 I9O 7  
I9O C27 C8  C 0 1 Y N N 29.407 15.876 15.018 -4.859 0.531  1.832  C27 I9O 8  
I9O F1  F1  F 0 1 N N N 27.614 7.675  22.449 4.446  -1.360 -0.425 F1  I9O 9  
I9O F3  F2  F 0 1 N N N 29.242 9.155  22.332 3.249  -1.535 1.513  F3  I9O 10 
I9O F4  F3  F 0 1 N N N 27.574 9.471  23.752 4.788  0.135  1.268  F4  I9O 11 
I9O C5  C9  C 0 1 Y N N 27.096 9.779  21.473 2.767  0.254  0.030  C5  I9O 12 
I9O C6  C10 C 0 1 Y N N 27.523 11.053 21.088 1.709  -0.292 -0.673 C6  I9O 13 
I9O C8  C11 C 0 1 Y N N 26.811 11.787 20.135 0.733  0.530  -1.203 C8  I9O 14 
I9O C9  C12 C 0 1 Y N N 25.647 11.251 19.560 0.810  1.899  -1.024 C9  I9O 15 
I9O N18 N1  N 0 1 N N N 27.853 13.356 18.404 -1.520 -0.366 -1.045 N18 I9O 16 
I9O N26 N2  N 0 1 Y N N 29.779 14.671 15.012 -4.902 -0.674 1.216  N26 I9O 17 
I9O N29 N3  N 0 1 Y N N 28.732 16.120 16.103 -3.872 1.226  1.329  N29 I9O 18 
I9O C31 C13 C 0 1 Y N N 28.663 15.017 16.821 -3.260 0.502  0.391  C31 I9O 19 
I9O C32 C14 C 0 1 N N N 27.981 14.817 18.142 -2.071 0.869  -0.462 C32 I9O 20 
I9O H1  H1  H 0 1 N N N 24.316 9.554  19.503 1.933  3.515  -0.190 H1  I9O 21 
I9O H2  H2  H 0 1 N N N 25.596 8.257  21.186 3.674  2.050  0.752  H2  I9O 22 
I9O H3  H3  H 0 1 N N N 28.131 13.433 20.472 -0.761 0.645  -2.723 H3  I9O 23 
I9O H4  H4  H 0 1 N N N 26.492 13.886 19.896 -0.095 -0.984 -2.458 H4  I9O 24 
I9O H5  H5  H 0 1 N N N 28.953 11.542 18.478 -2.099 -1.953 -2.295 H5  I9O 25 
I9O H6  H6  H 0 1 N N N 29.922 13.030 18.749 -3.147 -0.516 -2.366 H6  I9O 26 
I9O H7  H7  H 0 1 N N N 28.812 11.948 16.093 -4.372 -2.198 -1.132 H7  I9O 27 
I9O H8  H8  H 0 1 N N N 30.521 12.293 16.525 -2.957 -2.567 -0.113 H8  I9O 28 
I9O H9  H9  H 0 1 N N N 29.617 16.596 14.241 -5.530 0.864  2.610  H9  I9O 29 
I9O H10 H10 H 0 1 N N N 28.413 11.475 21.532 1.646  -1.362 -0.809 H10 I9O 30 
I9O H11 H11 H 0 1 N N N 25.092 11.819 18.828 0.047  2.541  -1.438 H11 I9O 31 
I9O H13 H13 H 0 1 N N N 30.318 14.238 14.290 -5.533 -1.390 1.391  H13 I9O 32 
I9O H15 H15 H 0 1 N N N 28.577 15.284 18.940 -1.314 1.355  0.154  H15 I9O 33 
I9O H16 H16 H 0 1 N N N 26.982 15.276 18.115 -2.385 1.544  -1.259 H16 I9O 34 
# 
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 
I9O N26 C27 SING Y N 1  
I9O N26 C25 SING Y N 2  
I9O C27 N29 DOUB Y N 3  
I9O N29 C31 SING Y N 4  
I9O C25 C22 SING N N 5  
I9O C25 C31 DOUB Y N 6  
I9O C22 C19 SING N N 7  
I9O C31 C32 SING N N 8  
I9O C32 N18 SING N N 9  
I9O C19 N18 SING N N 10 
I9O N18 C15 SING N N 11 
I9O C9  C11 DOUB Y N 12 
I9O C9  C8  SING Y N 13 
I9O C15 C8  SING N N 14 
I9O C11 C13 SING Y N 15 
I9O C8  C6  DOUB Y N 16 
I9O C13 C5  DOUB Y N 17 
I9O C6  C5  SING Y N 18 
I9O C5  C2  SING N N 19 
I9O F3  C2  SING N N 20 
I9O F1  C2  SING N N 21 
I9O C2  F4  SING N N 22 
I9O C11 H1  SING N N 23 
I9O C13 H2  SING N N 24 
I9O C15 H3  SING N N 25 
I9O C15 H4  SING N N 26 
I9O C19 H5  SING N N 27 
I9O C19 H6  SING N N 28 
I9O C22 H7  SING N N 29 
I9O C22 H8  SING N N 30 
I9O C27 H9  SING N N 31 
I9O C6  H10 SING N N 32 
I9O C9  H11 SING N N 33 
I9O N26 H13 SING N N 34 
I9O C32 H15 SING N N 35 
I9O C32 H16 SING N N 36 
# 
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 
I9O InChI            InChI                1.06  "InChI=1S/C14H14F3N3/c15-14(16,17)11-3-1-2-10(6-11)7-20-5-4-12-13(8-20)19-9-18-12/h1-3,6,9H,4-5,7-8H2,(H,18,19)" 
I9O InChIKey         InChI                1.06  FOPKRYDZNCKFAQ-UHFFFAOYSA-N                                                                                      
I9O SMILES_CANONICAL CACTVS               3.385 "FC(F)(F)c1cccc(CN2CCc3[nH]cnc3C2)c1"                                                                            
I9O SMILES           CACTVS               3.385 "FC(F)(F)c1cccc(CN2CCc3[nH]cnc3C2)c1"                                                                            
I9O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)C(F)(F)F)CN2CCc3c(nc[nH]3)C2"                                                                        
I9O SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)C(F)(F)F)CN2CCc3c(nc[nH]3)C2"                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           I9O 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,6,7-tetrahydroimidazo[4,5-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 
I9O "Create component"  2022-03-03 PDBE 
I9O "Initial release"   2022-05-25 RCSB 
I9O "Modify descriptor" 2022-08-22 RCSB 
# 
