data_A1JFV
# 
_chem_comp.id                                    A1JFV 
_chem_comp.name                                  "~{N}-[3-(aminomethyl)phenyl]-4-fluoranyl-benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H13 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                     2025-06-05 
_chem_comp.pdbx_modified_date                    2025-10-24 
_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                        244.264 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JFV 
_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        9RG6 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1JFV N1  N1  N 0 1 N N N N N N 30.120 3.968  58.729 -5.536 -1.994 -0.372 N1  A1JFV 1  
A1JFV C4  C1  C 0 1 Y N N N N N 30.916 7.394  59.212 -4.275 0.998  -0.186 C4  A1JFV 2  
A1JFV C5  C2  C 0 1 Y N N N N N 30.621 8.629  58.659 -3.275 1.850  -0.618 C5  A1JFV 3  
A1JFV C6  C3  C 0 1 Y N N N N N 29.368 8.874  58.122 -1.956 1.442  -0.584 C6  A1JFV 4  
A1JFV C7  C4  C 0 1 Y N N N N N 28.406 7.874  58.138 -1.635 0.175  -0.115 C7  A1JFV 5  
A1JFV C13 C5  C 0 1 Y N N N N N 23.842 7.948  54.911 3.743  -1.463 -0.310 C13 A1JFV 6  
A1JFV C17 C6  C 0 1 Y N N N N N 24.170 10.017 56.723 3.110  1.161  0.342  C17 A1JFV 7  
A1JFV C11 C7  C 0 1 Y N N N N N 25.178 9.071  56.576 2.094  0.237  0.088  C11 A1JFV 8  
A1JFV C12 C8  C 0 1 Y N N N N N 25.000 8.040  55.665 2.421  -1.081 -0.239 C12 A1JFV 9  
A1JFV C14 C9  C 0 1 Y N N N N N 22.882 8.903  55.092 4.748  -0.541 -0.057 C14 A1JFV 10 
A1JFV C16 C10 C 0 1 Y N N N N N 23.007 9.937  55.976 4.429  0.768  0.268  C16 A1JFV 11 
A1JFV C18 C11 C 0 1 Y N N N N N 28.706 6.637  58.697 -2.642 -0.679 0.318  C18 A1JFV 12 
A1JFV C2  C12 C 0 1 N N N N N N 30.293 5.018  59.766 -5.051 -1.187 0.756  C2  A1JFV 13 
A1JFV C3  C13 C 0 1 Y N N N N N 29.965 6.387  59.235 -3.959 -0.265 0.281  C3  A1JFV 14 
A1JFV C9  C14 C 0 1 N N N N N N 26.450 9.193  57.351 0.678  0.652  0.166  C9  A1JFV 15 
A1JFV F15 F1  F 0 1 N N N N N N 21.748 8.828  54.336 6.043  -0.921 -0.127 F15 A1JFV 16 
A1JFV N8  N2  N 0 1 N N N N N N 27.143 8.042  57.518 -0.300 -0.242 -0.080 N8  A1JFV 17 
A1JFV O10 O1  O 0 1 N N N N N N 26.817 10.274 57.799 0.396  1.799  0.451  O10 A1JFV 18 
A1JFV H1C H1  H 0 1 N N N N N N 30.346 3.075  59.117 -4.779 -2.500 -0.806 H1C A1JFV 19 
A1JFV H1A H2  H 0 1 N N N N N N 29.171 3.964  58.414 -6.270 -2.621 -0.079 H1A A1JFV 20 
A1JFV H4  H4  H 0 1 N N N N N N 31.896 7.214  59.629 -5.306 1.321  -0.210 H4  A1JFV 21 
A1JFV H5  H5  H 0 1 N N N N N N 31.372 9.405  58.646 -3.526 2.835  -0.982 H5  A1JFV 22 
A1JFV H6  H6  H 0 1 N N N N N N 29.141 9.839  57.693 -1.175 2.107  -0.921 H6  A1JFV 23 
A1JFV H13 H7  H 0 1 N N N N N N 23.702 7.146  54.202 3.997  -2.483 -0.558 H13 A1JFV 24 
A1JFV H17 H8  H 0 1 N N N N N N 24.296 10.825 57.429 2.862  2.181  0.595  H17 A1JFV 25 
A1JFV H12 H9  H 0 1 N N N N N N 25.776 7.299  55.542 1.639  -1.799 -0.437 H12 A1JFV 26 
A1JFV H16 H10 H 0 1 N N N N N N 22.222 10.670 56.089 5.215  1.482  0.465  H16 A1JFV 27 
A1JFV H18 H11 H 0 1 N N N N N N 27.954 5.862  58.714 -2.395 -1.665 0.682  H18 A1JFV 28 
A1JFV H2A H12 H 0 1 N N N N N N 29.627 4.795  60.613 -5.874 -0.598 1.161  H2A A1JFV 29 
A1JFV H2B H13 H 0 1 N N N N N N 31.338 5.010  60.110 -4.660 -1.845 1.531  H2B A1JFV 30 
A1JFV H8  H14 H 0 1 N N N N N N 26.713 7.213  57.162 -0.079 -1.174 -0.232 H8  A1JFV 31 
# 
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 
A1JFV F15 C14 SING N N 1  
A1JFV C13 C14 DOUB Y N 2  
A1JFV C13 C12 SING Y N 3  
A1JFV C14 C16 SING Y N 4  
A1JFV C12 C11 DOUB Y N 5  
A1JFV C16 C17 DOUB Y N 6  
A1JFV C11 C17 SING Y N 7  
A1JFV C11 C9  SING N N 8  
A1JFV C9  N8  SING N N 9  
A1JFV C9  O10 DOUB N N 10 
A1JFV N8  C7  SING N N 11 
A1JFV C6  C7  DOUB Y N 12 
A1JFV C6  C5  SING Y N 13 
A1JFV C7  C18 SING Y N 14 
A1JFV C5  C4  DOUB Y N 15 
A1JFV C18 C3  DOUB Y N 16 
A1JFV N1  C2  SING N N 17 
A1JFV C4  C3  SING Y N 18 
A1JFV C3  C2  SING N N 19 
A1JFV N1  H1C SING N N 20 
A1JFV N1  H1A SING N N 21 
A1JFV C4  H4  SING N N 22 
A1JFV C5  H5  SING N N 23 
A1JFV C6  H6  SING N N 24 
A1JFV C13 H13 SING N N 25 
A1JFV C17 H17 SING N N 26 
A1JFV C12 H12 SING N N 27 
A1JFV C16 H16 SING N N 28 
A1JFV C18 H18 SING N N 29 
A1JFV C2  H2A SING N N 30 
A1JFV C2  H2B SING N N 31 
A1JFV N8  H8  SING N N 32 
# 
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 
A1JFV InChI            InChI                1.06  "InChI=1S/C14H13FN2O/c15-12-6-4-11(5-7-12)14(18)17-13-3-1-2-10(8-13)9-16/h1-8H,9,16H2,(H,17,18)" 
A1JFV InChIKey         InChI                1.06  BXXGLZQHWVCWBM-UHFFFAOYSA-N                                                                      
A1JFV SMILES_CANONICAL CACTVS               3.385 "NCc1cccc(NC(=O)c2ccc(F)cc2)c1"                                                                  
A1JFV SMILES           CACTVS               3.385 "NCc1cccc(NC(=O)c2ccc(F)cc2)c1"                                                                  
A1JFV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)NC(=O)c2ccc(cc2)F)CN"                                                                
A1JFV SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)NC(=O)c2ccc(cc2)F)CN"                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1JFV 
_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        "~{N}-[3-(aminomethyl)phenyl]-4-fluoranyl-benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JFV "Create component" 2025-06-05 PDBE 
A1JFV "Initial release"  2025-10-29 RCSB 
# 
