data_1Y6
# 
_chem_comp.id                                    1Y6 
_chem_comp.name                                  "4-fluorobenzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H5 F O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-07-31 
_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                        140.112 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1Y6 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4LQG 
_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 
1Y6 CBH CBH C 0 1 N N N Y N Y 27.662 51.547 44.315 2.156  -0.064 -0.002 CBH 1Y6 1  
1Y6 OAF OAF O 0 1 N N N Y N Y 27.939 50.608 43.566 2.742  -1.128 0.003  OAF 1Y6 2  
1Y6 CBJ CBJ C 0 1 Y N N N N N 28.226 51.643 45.623 0.680  -0.035 -0.001 CBJ 1Y6 3  
1Y6 CAP CAP C 0 1 Y N N N N N 29.142 50.653 46.045 -0.045 -1.229 -0.001 CAP 1Y6 4  
1Y6 CAN CAN C 0 1 Y N N N N N 29.751 50.687 47.310 -1.423 -1.195 -0.001 CAN 1Y6 5  
1Y6 CBI CBI C 0 1 Y N N N N N 29.464 51.739 48.198 -2.089 0.021  -0.001 CBI 1Y6 6  
1Y6 FAM FAM F 0 1 N N N N N N 30.174 51.768 49.644 -3.440 0.047  0.000  FAM 1Y6 7  
1Y6 CAO CAO C 0 1 Y N N N N N 28.552 52.743 47.801 -1.375 1.209  -0.001 CAO 1Y6 8  
1Y6 CAQ CAQ C 0 1 Y N N N N N 27.941 52.695 46.530 0.003  1.187  0.004  CAQ 1Y6 9  
1Y6 H26 H26 H 0 1 N N N N N N 29.382 49.843 45.372 0.473  -2.176 -0.001 H26 1Y6 10 
1Y6 H27 H27 H 0 1 N N N N N N 30.439 49.906 47.600 -1.984 -2.118 -0.001 H27 1Y6 11 
1Y6 H28 H28 H 0 1 N N N N N N 28.321 53.554 48.476 -1.899 2.153  -0.001 H28 1Y6 12 
1Y6 H29 H29 H 0 1 N N N N N N 27.246 53.471 46.244 0.559  2.114  0.009  H29 1Y6 13 
1Y6 OXT OXT O 0 1 N Y N Y N Y ?      ?      ?      2.853  1.089  -0.002 OXT 1Y6 14 
1Y6 HXT HXT H 0 1 N Y N Y N Y ?      ?      ?      3.817  1.019  -0.002 HXT 1Y6 15 
# 
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 
1Y6 OAF CBH DOUB N N 1  
1Y6 CBH CBJ SING N N 2  
1Y6 CBJ CAP DOUB Y N 3  
1Y6 CBJ CAQ SING Y N 4  
1Y6 CAP CAN SING Y N 5  
1Y6 CAQ CAO DOUB Y N 6  
1Y6 CAN CBI DOUB Y N 7  
1Y6 CAO CBI SING Y N 8  
1Y6 CBI FAM SING N N 9  
1Y6 CAP H26 SING N N 10 
1Y6 CAN H27 SING N N 11 
1Y6 CAO H28 SING N N 12 
1Y6 CAQ H29 SING N N 13 
1Y6 CBH OXT SING N N 14 
1Y6 OXT HXT SING N N 15 
# 
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 
1Y6 SMILES           ACDLabs              12.01 "Fc1ccc(C(=O)O)cc1"                                       
1Y6 InChI            InChI                1.03  "InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)" 
1Y6 InChIKey         InChI                1.03  BBYDXOIZLAWGSL-UHFFFAOYSA-N                               
1Y6 SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc(F)cc1"                                       
1Y6 SMILES           CACTVS               3.385 "OC(=O)c1ccc(F)cc1"                                       
1Y6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C(=O)O)F"                                       
1Y6 SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C(=O)O)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 
1Y6 "SYSTEMATIC NAME" ACDLabs              12.01 "4-fluorobenzoic acid"    
1Y6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-fluoranylbenzoic 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 
1Y6 "Create component" 2013-07-31 RCSB 
1Y6 "Initial release"  2014-12-31 RCSB 
1Y6 "Modify backbone"  2023-11-03 PDBE 
#