data_N9I
# 
_chem_comp.id                                    N9I 
_chem_comp.name                                  "2-(4-methylpyridin-3-yl)-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H19 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-16 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        281.352 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     N9I 
_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        7GE7 
_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 
N9I N1  N1  N 0 1 N N N N N N 10.331 -1.306 21.760 -0.441 0.420  0.744  N1  N9I 1  
N9I C4  C1  C 0 1 Y N N N N N 7.893  -0.145 18.399 4.001  -0.492 1.252  C4  N9I 2  
N9I C5  C2  C 0 1 Y N N N N N 7.474  0.001  19.710 3.279  0.418  0.503  C5  N9I 3  
N9I C6  C3  C 0 1 N N N N N N 8.171  -0.730 20.838 1.962  0.947  1.007  C6  N9I 4  
N9I C7  C4  C 0 1 N N N N N N 9.625  -0.367 21.077 0.836  0.128  0.430  C7  N9I 5  
N9I C8  C5  C 0 1 Y N N N N N 11.699 -1.347 22.157 -1.478 -0.409 0.302  C8  N9I 6  
N9I C10 C6  C 0 1 Y N N N N N 14.007 -0.877 21.702 -2.248 -2.559 -0.418 C10 N9I 7  
N9I C13 C7  C 0 1 N N N N N N 13.864 -2.822 24.944 -5.183 -0.196 -0.480 C13 N9I 8  
N9I C15 C8  C 0 1 N N N N N N 10.989 -2.608 24.243 -2.996 1.559  0.478  C15 N9I 9  
N9I O   O1  O 0 1 N N N N N N 10.091 0.705  20.696 1.081  -0.796 -0.318 O   N9I 10 
N9I N   N2  N 0 1 Y N N N N N 7.288  0.412  17.345 5.157  -0.956 0.820  N   N9I 11 
N9I C3  C9  C 0 1 Y N N N N N 6.200  1.149  17.587 5.669  -0.575 -0.334 C3  N9I 12 
N9I C2  C10 C 0 1 Y N N N N N 5.706  1.373  18.856 5.004  0.332  -1.138 C2  N9I 13 
N9I C1  C11 C 0 1 Y N N N N N 6.348  0.805  19.950 3.783  0.838  -0.719 C1  N9I 14 
N9I C   C12 C 0 1 N N N N N N 5.853  1.101  21.343 3.027  1.828  -1.566 C   N9I 15 
N9I C16 C13 C 0 1 Y N N N N N 12.053 -2.013 23.355 -2.763 0.108  0.148  C16 N9I 16 
N9I N2  N3  N 0 1 N N N N N N 11.492 -3.001 25.563 -4.253 2.025  -0.116 N2  N9I 17 
N9I C14 C14 C 0 1 N N N N N N 12.774 -3.728 25.464 -5.358 1.129  0.262  C14 N9I 18 
N9I C12 C15 C 0 1 Y N N N N N 13.414 -2.106 23.694 -3.779 -0.711 -0.291 C12 N9I 19 
N9I C11 C16 C 0 1 Y N N N N N 14.373 -1.532 22.863 -3.521 -2.044 -0.572 C11 N9I 20 
N9I C9  C17 C 0 1 Y N N N N N 12.676 -0.785 21.341 -1.222 -1.741 0.013  C9  N9I 21 
N9I H1  H1  H 0 1 N N N N N N 9.798  -2.107 22.031 -0.641 1.204  1.280  H1  N9I 22 
N9I H2  H2  H 0 1 N N N N N N 8.768  -0.750 18.215 3.615  -0.824 2.205  H2  N9I 23 
N9I H3  H3  H 0 1 N N N N N N 7.617  -0.522 21.765 1.937  0.883  2.095  H3  N9I 24 
N9I H4  H4  H 0 1 N N N N N N 8.126  -1.807 20.618 1.847  1.987  0.702  H4  N9I 25 
N9I H5  H5  H 0 1 N N N N N N 14.766 -0.435 21.073 -2.055 -3.598 -0.638 H5  N9I 26 
N9I H6  H6  H 0 1 N N N N N N 14.755 -3.425 24.714 -5.892 -0.926 -0.088 H6  N9I 27 
N9I H7  H7  H 0 1 N N N N N N 14.114 -2.079 25.715 -5.373 -0.044 -1.542 H7  N9I 28 
N9I H8  H8  H 0 1 N N N N N N 10.191 -1.863 24.380 -3.043 1.679  1.560  H8  N9I 29 
N9I H9  H9  H 0 1 N N N N N N 10.577 -3.499 23.746 -2.171 2.154  0.085  H9  N9I 30 
N9I H10 H10 H 0 1 N N N N N N 5.682  1.591  16.749 6.619  -0.976 -0.655 H10 N9I 31 
N9I H11 H11 H 0 1 N N N N N N 4.827  1.985  18.998 5.429  0.640  -2.082 H11 N9I 32 
N9I H12 H12 H 0 1 N N N N N N 5.110  0.345  21.637 3.333  2.840  -1.303 H12 N9I 33 
N9I H13 H13 H 0 1 N N N N N N 6.699  1.077  22.046 3.242  1.645  -2.619 H13 N9I 34 
N9I H14 H14 H 0 1 N N N N N N 5.389  2.098  21.363 1.957  1.715  -1.390 H14 N9I 35 
N9I H15 H15 H 0 1 N N N N N N 11.627 -2.179 26.116 -4.450 2.977  0.155  H15 N9I 36 
N9I H17 H17 H 0 1 N N N N N N 12.654 -4.579 24.778 -6.309 1.583  -0.017 H17 N9I 37 
N9I H18 H18 H 0 1 N N N N N N 13.057 -4.098 26.461 -5.334 0.953  1.338  H18 N9I 38 
N9I H19 H19 H 0 1 N N N N N N 15.417 -1.600 23.129 -4.321 -2.686 -0.909 H19 N9I 39 
N9I H20 H20 H 0 1 N N N N N N 12.395 -0.279 20.429 -0.226 -2.139 0.133  H20 N9I 40 
# 
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 
N9I N   C3  DOUB Y N 1  
N9I N   C4  SING Y N 2  
N9I C3  C2  SING Y N 3  
N9I C4  C5  DOUB Y N 4  
N9I C2  C1  DOUB Y N 5  
N9I C5  C1  SING Y N 6  
N9I C5  C6  SING N N 7  
N9I C1  C   SING N N 8  
N9I O   C7  DOUB N N 9  
N9I C6  C7  SING N N 10 
N9I C7  N1  SING N N 11 
N9I C9  C10 DOUB Y N 12 
N9I C9  C8  SING Y N 13 
N9I C10 C11 SING Y N 14 
N9I N1  C8  SING N N 15 
N9I C8  C16 DOUB Y N 16 
N9I C11 C12 DOUB Y N 17 
N9I C16 C12 SING Y N 18 
N9I C16 C15 SING N N 19 
N9I C12 C13 SING N N 20 
N9I C15 N2  SING N N 21 
N9I C13 C14 SING N N 22 
N9I C14 N2  SING N N 23 
N9I N1  H1  SING N N 24 
N9I C4  H2  SING N N 25 
N9I C6  H3  SING N N 26 
N9I C6  H4  SING N N 27 
N9I C10 H5  SING N N 28 
N9I C13 H6  SING N N 29 
N9I C13 H7  SING N N 30 
N9I C15 H8  SING N N 31 
N9I C15 H9  SING N N 32 
N9I C3  H10 SING N N 33 
N9I C2  H11 SING N N 34 
N9I C   H12 SING N N 35 
N9I C   H13 SING N N 36 
N9I C   H14 SING N N 37 
N9I N2  H15 SING N N 38 
N9I C14 H17 SING N N 39 
N9I C14 H18 SING N N 40 
N9I C11 H19 SING N N 41 
N9I 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 
N9I SMILES           ACDLabs              12.01 "Cc1ccncc1CC(=O)Nc1cccc2CCNCc21"                                                                                            
N9I InChI            InChI                1.06  "InChI=1S/C17H19N3O/c1-12-5-7-18-10-14(12)9-17(21)20-16-4-2-3-13-6-8-19-11-15(13)16/h2-5,7,10,19H,6,8-9,11H2,1H3,(H,20,21)" 
N9I InChIKey         InChI                1.06  IICDEQKQIDLVOQ-UHFFFAOYSA-N                                                                                                 
N9I SMILES_CANONICAL CACTVS               3.385 "Cc1ccncc1CC(=O)Nc2cccc3CCNCc23"                                                                                            
N9I SMILES           CACTVS               3.385 "Cc1ccncc1CC(=O)Nc2cccc3CCNCc23"                                                                                            
N9I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccncc1CC(=O)Nc2cccc3c2CNCC3"                                                                                            
N9I SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccncc1CC(=O)Nc2cccc3c2CNCC3"                                                                                            
# 
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 
N9I "SYSTEMATIC NAME" ACDLabs              12.01 "2-(4-methylpyridin-3-yl)-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)acetamide"     
N9I "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(4-methylpyridin-3-yl)-~{N}-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
N9I "Create component" 2023-08-16 RCSB 
N9I "Initial release"  2023-11-08 RCSB 
# 
