data_NIJ
# 
_chem_comp.id                                    NIJ 
_chem_comp.name                                  "3-(3-fluorophenyl)-N-(4-methylpyridin-3-yl)propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H15 F N2 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                        258.291 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NIJ 
_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        7GEE 
_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 
NIJ N1  N1  N 0 1 N N N N N N 8.492  -0.672 20.577 -1.859 0.550  -0.399 N1  NIJ 1  
NIJ C4  C1  C 0 1 Y N N N N N 8.016  -0.058 18.242 -3.422 -1.224 0.115  C4  NIJ 2  
NIJ C5  C2  C 0 1 Y N N N N N 7.670  -0.040 19.596 -3.172 0.094  -0.243 C5  NIJ 3  
NIJ C6  C3  C 0 1 N N N N N N 9.729  -0.246 20.941 -0.849 -0.068 0.246  C6  NIJ 4  
NIJ C7  C4  C 0 1 N N N N N N 10.524 -1.232 21.773 0.577  0.340  -0.020 C7  NIJ 5  
NIJ C8  C5  C 0 1 N N N N N N 11.787 -0.591 22.394 1.519  -0.512 0.833  C8  NIJ 6  
NIJ C10 C6  C 0 1 Y N N N N N 14.096 -1.249 23.151 3.531  0.892  1.327  C10 NIJ 7  
NIJ C13 C7  C 0 1 Y N N N N N 13.130 -3.284 24.691 4.972  -0.342 -0.686 C13 NIJ 8  
NIJ F   F1  F 0 1 N N N N N N 12.642 -4.326 25.434 5.673  -0.936 -1.677 F   NIJ 9  
NIJ C12 C8  C 0 1 Y N N N N N 14.473 -3.028 24.735 5.561  0.652  0.079  C12 NIJ 10 
NIJ C11 C9  C 0 1 Y N N N N N 14.957 -2.000 23.942 4.840  1.267  1.084  C11 NIJ 11 
NIJ C14 C10 C 0 1 Y N N N N N 12.243 -2.555 23.917 3.666  -0.725 -0.435 C14 NIJ 12 
NIJ C9  C11 C 0 1 Y N N N N N 12.730 -1.503 23.142 2.945  -0.104 0.568  C9  NIJ 13 
NIJ O   O1  O 0 1 N N N N N N 10.194 0.846  20.611 -1.089 -0.953 1.039  O   NIJ 14 
NIJ C1  C12 C 0 1 Y N N N N N 6.500  0.660  19.977 -4.248 0.955  -0.443 C1  NIJ 15 
NIJ C   C13 C 0 1 N N N N N N 6.079  0.793  21.418 -4.023 2.394  -0.833 C   NIJ 16 
NIJ N   N2  N 0 1 Y N N N N N 7.306  0.547  17.284 -4.658 -1.659 0.258  N   NIJ 17 
NIJ C3  C14 C 0 1 Y N N N N N 6.193  1.189  17.661 -5.698 -0.870 0.071  C3  NIJ 18 
NIJ C2  C15 C 0 1 Y N N N N N 5.764  1.273  18.971 -5.530 0.457  -0.277 C2  NIJ 19 
NIJ H1  H1  H 0 1 N N N N N N 8.131  -1.488 21.029 -1.674 1.309  -0.974 H1  NIJ 20 
NIJ H2  H2  H 0 1 N N N N N N 8.909  -0.592 17.953 -2.596 -1.901 0.272  H2  NIJ 21 
NIJ H3  H3  H 0 1 N N N N N N 9.883  -1.608 22.584 0.807  0.190  -1.075 H3  NIJ 22 
NIJ H4  H4  H 0 1 N N N N N N 10.832 -2.070 21.130 0.707  1.392  0.234  H4  NIJ 23 
NIJ H5  H5  H 0 1 N N N N N N 12.357 -0.125 21.577 1.288  -0.362 1.888  H5  NIJ 24 
NIJ H6  H6  H 0 1 N N N N N N 11.452 0.186  23.097 1.388  -1.564 0.579  H6  NIJ 25 
NIJ H7  H7  H 0 1 N N N N N N 14.494 -0.457 22.535 2.968  1.374  2.112  H7  NIJ 26 
NIJ H8  H8  H 0 1 N N N N N N 15.132 -3.606 25.365 6.580  0.951  -0.117 H8  NIJ 27 
NIJ H9  H9  H 0 1 N N N N N N 16.014 -1.780 23.939 5.299  2.042  1.681  H9  NIJ 28 
NIJ H10 H10 H 0 1 N N N N N N 11.191 -2.797 23.914 3.206  -1.500 -1.030 H10 NIJ 29 
NIJ H11 H11 H 0 1 N N N N N N 5.409  -0.038 21.683 -3.996 2.476  -1.919 H11 NIJ 30 
NIJ H12 H12 H 0 1 N N N N N N 6.969  0.766  22.064 -4.835 3.007  -0.442 H12 NIJ 31 
NIJ H13 H13 H 0 1 N N N N N N 5.552  1.748  21.559 -3.076 2.739  -0.418 H13 NIJ 32 
NIJ H14 H14 H 0 1 N N N N N N 5.597  1.668  16.898 -6.696 -1.265 0.198  H14 NIJ 33 
NIJ H15 H15 H 0 1 N N N N N N 4.860  1.813  19.212 -6.388 1.096  -0.428 H15 NIJ 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 
NIJ N   C3  DOUB Y N 1  
NIJ N   C4  SING Y N 2  
NIJ C3  C2  SING Y N 3  
NIJ C4  C5  DOUB Y N 4  
NIJ C2  C1  DOUB Y N 5  
NIJ C5  C1  SING Y N 6  
NIJ C5  N1  SING N N 7  
NIJ C1  C   SING N N 8  
NIJ N1  C6  SING N N 9  
NIJ O   C6  DOUB N N 10 
NIJ C6  C7  SING N N 11 
NIJ C7  C8  SING N N 12 
NIJ C8  C9  SING N N 13 
NIJ C9  C10 DOUB Y N 14 
NIJ C9  C14 SING Y N 15 
NIJ C10 C11 SING Y N 16 
NIJ C14 C13 DOUB Y N 17 
NIJ C11 C12 DOUB Y N 18 
NIJ C13 C12 SING Y N 19 
NIJ C13 F   SING N N 20 
NIJ N1  H1  SING N N 21 
NIJ C4  H2  SING N N 22 
NIJ C7  H3  SING N N 23 
NIJ C7  H4  SING N N 24 
NIJ C8  H5  SING N N 25 
NIJ C8  H6  SING N N 26 
NIJ C10 H7  SING N N 27 
NIJ C12 H8  SING N N 28 
NIJ C11 H9  SING N N 29 
NIJ C14 H10 SING N N 30 
NIJ C   H11 SING N N 31 
NIJ C   H12 SING N N 32 
NIJ C   H13 SING N N 33 
NIJ C3  H14 SING N N 34 
NIJ C2  H15 SING N N 35 
# 
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 
NIJ SMILES           ACDLabs              12.01 "O=C(Nc1cnccc1C)CCc1cccc(F)c1"                                                                              
NIJ InChI            InChI                1.06  "InChI=1S/C15H15FN2O/c1-11-7-8-17-10-14(11)18-15(19)6-5-12-3-2-4-13(16)9-12/h2-4,7-10H,5-6H2,1H3,(H,18,19)" 
NIJ InChIKey         InChI                1.06  RBRNVPIASJICKN-UHFFFAOYSA-N                                                                                 
NIJ SMILES_CANONICAL CACTVS               3.385 "Cc1ccncc1NC(=O)CCc2cccc(F)c2"                                                                              
NIJ SMILES           CACTVS               3.385 "Cc1ccncc1NC(=O)CCc2cccc(F)c2"                                                                              
NIJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccncc1NC(=O)CCc2cccc(c2)F"                                                                              
NIJ SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccncc1NC(=O)CCc2cccc(c2)F"                                                                              
# 
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 
NIJ "SYSTEMATIC NAME" ACDLabs              12.01 "3-(3-fluorophenyl)-N-(4-methylpyridin-3-yl)propanamide"    
NIJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-(3-fluorophenyl)-~{N}-(4-methylpyridin-3-yl)propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
NIJ "Create component" 2023-08-16 RCSB 
NIJ "Initial release"  2023-11-08 RCSB 
# 
