data_A1IAV
# 
_chem_comp.id                                    A1IAV 
_chem_comp.name                                  "2-azanyl-5-(4-fluorophenyl)benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H10 F N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-amino-5-(4-fluorophenyl)benzoic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-09 
_chem_comp.pdbx_modified_date                    2024-10-04 
_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                        231.222 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IAV 
_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        9F93 
_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 
A1IAV N1  N1  N 0 1 N N N N N N 26.008 -0.978 -39.703 4.034  -1.454 0.009  N1  A1IAV 1  
A1IAV C4  C1  C 0 1 Y N N N N N 24.525 1.935  -37.081 -0.039 -0.560 0.002  C4  A1IAV 2  
A1IAV C5  C2  C 0 1 Y N N N N N 24.025 3.005  -36.175 -1.490 -0.254 -0.001 C5  A1IAV 3  
A1IAV C6  C3  C 0 1 Y N N N N N 22.824 3.669  -36.428 -1.926 1.070  -0.015 C6  A1IAV 4  
A1IAV C7  C4  C 0 1 Y N N N N N 22.371 4.680  -35.593 -3.277 1.350  -0.018 C7  A1IAV 5  
A1IAV C8  C5  C 0 1 Y N N N N N 23.139 5.027  -34.516 -4.200 0.317  -0.007 C8  A1IAV 6  
A1IAV C10 C6  C 0 1 Y N N N N N 24.774 3.412  -35.071 -2.423 -1.290 0.005  C10 A1IAV 7  
A1IAV C13 C7  C 0 1 N N N N N N 26.764 -1.118 -36.834 3.243  1.274  -0.008 C13 A1IAV 8  
A1IAV C1  C8  C 0 1 Y N N N N N 25.551 -0.047 -38.823 2.679  -1.156 0.007  C1  A1IAV 9  
A1IAV C11 C9  C 0 1 Y N N N N N 25.359 0.927  -36.613 0.888  0.475  -0.004 C11 A1IAV 10 
A1IAV C12 C10 C 0 1 Y N N N N N 25.864 -0.069 -37.443 2.253  0.183  -0.002 C12 A1IAV 11 
A1IAV C2  C11 C 0 1 Y N N N N N 24.713 0.979  -39.299 1.740  -2.181 0.024  C2  A1IAV 12 
A1IAV C3  C12 C 0 1 Y N N N N N 24.224 1.943  -38.439 0.394  -1.888 0.016  C3  A1IAV 13 
A1IAV C9  C13 C 0 1 Y N N N N N 24.333 4.423  -34.232 -3.772 -1.000 0.008  C9  A1IAV 14 
A1IAV F1  F1  F 0 1 N N N N N N 22.703 6.026  -33.695 -5.522 0.596  -0.010 F1  A1IAV 15 
A1IAV O1  O1  O 0 1 N N N N N N 26.820 -1.178 -35.585 2.835  2.554  0.105  O1  A1IAV 16 
A1IAV O2  O2  O 0 1 N N N N N N 27.424 -1.855 -37.601 4.426  1.021  -0.114 O2  A1IAV 17 
A1IAV H2  H1  H 0 1 N N N N N N 26.587 -1.637 -39.222 4.687  -0.743 -0.078 H2  A1IAV 18 
A1IAV H1  H2  H 0 1 N N N N N N 25.232 -1.455 -40.116 4.328  -2.374 0.100  H1  A1IAV 19 
A1IAV H5  H3  H 0 1 N N N N N N 22.236 3.391  -37.290 -1.206 1.875  -0.024 H5  A1IAV 20 
A1IAV H6  H4  H 0 1 N N N N N N 21.434 5.181  -35.789 -3.615 2.375  -0.029 H6  A1IAV 21 
A1IAV H8  H5  H 0 1 N N N N N N 25.718 2.929  -34.866 -2.090 -2.317 0.012  H8  A1IAV 22 
A1IAV H9  H6  H 0 1 N N N N N N 25.625 0.916  -35.566 0.553  1.501  -0.011 H9  A1IAV 23 
A1IAV H3  H7  H 0 1 N N N N N N 24.450 1.013  -40.346 2.067  -3.210 0.040  H3  A1IAV 24 
A1IAV H4  H8  H 0 1 N N N N N N 23.590 2.724  -38.832 -0.331 -2.689 0.030  H4  A1IAV 25 
A1IAV H7  H9  H 0 1 N N N N N N 24.917 4.726  -33.376 -4.496 -1.802 0.017  H7  A1IAV 26 
A1IAV H10 H10 H 0 1 N N N N N N 27.431 -1.858 -35.327 3.521  3.236  0.096  H10 A1IAV 27 
# 
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 
A1IAV N1  C1  SING N N 1  
A1IAV C2  C1  DOUB Y N 2  
A1IAV C2  C3  SING Y N 3  
A1IAV C1  C12 SING Y N 4  
A1IAV C3  C4  DOUB Y N 5  
A1IAV O2  C13 DOUB N N 6  
A1IAV C12 C13 SING N N 7  
A1IAV C12 C11 DOUB Y N 8  
A1IAV C4  C11 SING Y N 9  
A1IAV C4  C5  SING N N 10 
A1IAV C13 O1  SING N N 11 
A1IAV C6  C5  DOUB Y N 12 
A1IAV C6  C7  SING Y N 13 
A1IAV C5  C10 SING Y N 14 
A1IAV C7  C8  DOUB Y N 15 
A1IAV C10 C9  DOUB Y N 16 
A1IAV C8  C9  SING Y N 17 
A1IAV C8  F1  SING N N 18 
A1IAV N1  H2  SING N N 19 
A1IAV N1  H1  SING N N 20 
A1IAV C6  H5  SING N N 21 
A1IAV C7  H6  SING N N 22 
A1IAV C10 H8  SING N N 23 
A1IAV C11 H9  SING N N 24 
A1IAV C2  H3  SING N N 25 
A1IAV C3  H4  SING N N 26 
A1IAV C9  H7  SING N N 27 
A1IAV O1  H10 SING N N 28 
# 
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 
A1IAV InChI            InChI                1.06  "InChI=1S/C13H10FNO2/c14-10-4-1-8(2-5-10)9-3-6-12(15)11(7-9)13(16)17/h1-7H,15H2,(H,16,17)" 
A1IAV InChIKey         InChI                1.06  LABCZPMWKVNMCE-UHFFFAOYSA-N                                                                
A1IAV SMILES_CANONICAL CACTVS               3.385 "Nc1ccc(cc1C(O)=O)c2ccc(F)cc2"                                                             
A1IAV SMILES           CACTVS               3.385 "Nc1ccc(cc1C(O)=O)c2ccc(F)cc2"                                                             
A1IAV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2ccc(c(c2)C(=O)O)N)F"                                                           
A1IAV SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2ccc(c(c2)C(=O)O)N)F"                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1IAV 
_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        "2-azanyl-5-(4-fluorophenyl)benzoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IAV "Create component" 2024-05-09 PDBE 
A1IAV "Initial release"  2024-10-09 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IAV 
_pdbx_chem_comp_synonyms.name         "2-amino-5-(4-fluorophenyl)benzoic acid" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
