data_QHO
# 
_chem_comp.id                                    QHO 
_chem_comp.name                                  2,3,5-trifluoro-N-hydroxybenzamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H4 F3 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-06-10 
_chem_comp.pdbx_modified_date                    2022-09-23 
_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                        191.107 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QHO 
_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        8D9A 
_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.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 
QHO C02 C1 C 0 1 Y N N -8.996  -4.312 16.929 -0.536 -1.025 0.002  C02 QHO 1  
QHO C03 C2 C 0 1 Y N N -8.678  -3.239 17.758 0.358  0.049  0.001  C03 QHO 2  
QHO C04 C3 C 0 1 N N N -9.639  -2.718 18.835 1.815  -0.198 0.000  C04 QHO 3  
QHO C08 C4 C 0 1 Y N N -7.454  -2.610 17.578 -0.131 1.357  0.000  C08 QHO 4  
QHO C09 C5 C 0 1 Y N N -6.581  -3.040 16.596 -1.493 1.582  0.001  C09 QHO 5  
QHO C11 C6 C 0 1 Y N N -6.898  -4.108 15.777 -2.376 0.514  0.002  C11 QHO 6  
QHO C12 C7 C 0 1 Y N N -8.109  -4.751 15.950 -1.900 -0.785 -0.003 C12 QHO 7  
QHO F01 F1 F 0 1 N N N -10.184 -4.953 17.078 -0.071 -2.293 0.002  F01 QHO 8  
QHO F10 F2 F 0 1 N N N -5.387  -2.407 16.439 -1.967 2.848  0.000  F10 QHO 9  
QHO F13 F3 F 0 1 N N N -8.422  -5.807 15.130 -2.767 -1.821 -0.002 F13 QHO 10 
QHO N05 N1 N 0 1 N N N -11.061 -2.564 18.579 2.674  0.840  -0.001 N05 QHO 11 
QHO O06 O1 O 0 1 N N N -11.944 -2.070 19.572 4.070  0.603  -0.001 O06 QHO 12 
QHO O07 O2 O 0 1 N N N -9.253  -2.376 19.895 2.238  -1.337 0.000  O07 QHO 13 
QHO H1  H1 H 0 1 N N N -7.181  -1.778 18.210 0.555  2.192  0.000  H1  QHO 14 
QHO H2  H2 H 0 1 N N N -6.209  -4.435 15.013 -3.441 0.696  -0.002 H2  QHO 15 
QHO H3  H3 H 0 1 N N N -11.425 -2.812 17.681 2.337  1.750  -0.001 H3  QHO 16 
QHO H4  H4 H 0 1 N N N -11.453 -1.865 20.359 4.606  1.409  -0.002 H4  QHO 17 
# 
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 
QHO F13 C12 SING N N 1  
QHO C11 C12 DOUB Y N 2  
QHO C11 C09 SING Y N 3  
QHO C12 C02 SING Y N 4  
QHO F10 C09 SING N N 5  
QHO C09 C08 DOUB Y N 6  
QHO C02 F01 SING N N 7  
QHO C02 C03 DOUB Y N 8  
QHO C08 C03 SING Y N 9  
QHO C03 C04 SING N N 10 
QHO N05 C04 SING N N 11 
QHO N05 O06 SING N N 12 
QHO C04 O07 DOUB N N 13 
QHO C08 H1  SING N N 14 
QHO C11 H2  SING N N 15 
QHO N05 H3  SING N N 16 
QHO O06 H4  SING N N 17 
# 
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 
QHO SMILES           ACDLabs              12.01 "Fc1c(cc(F)cc1F)C(=O)NO"                                                 
QHO InChI            InChI                1.03  "InChI=1S/C7H4F3NO2/c8-3-1-4(7(12)11-13)6(10)5(9)2-3/h1-2,13H,(H,11,12)" 
QHO InChIKey         InChI                1.03  KNGFWHCRGOZPON-UHFFFAOYSA-N                                              
QHO SMILES_CANONICAL CACTVS               3.385 "ONC(=O)c1cc(F)cc(F)c1F"                                                 
QHO SMILES           CACTVS               3.385 "ONC(=O)c1cc(F)cc(F)c1F"                                                 
QHO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(cc(c(c1C(=O)NO)F)F)F"                                               
QHO SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(cc(c(c1C(=O)NO)F)F)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 
QHO "SYSTEMATIC NAME" ACDLabs              12.01 2,3,5-trifluoro-N-hydroxybenzamide              
QHO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2,3,5-tris(fluoranyl)-~{N}-oxidanyl-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 
QHO "Create component" 2022-06-10 RCSB 
QHO "Initial release"  2022-09-28 RCSB 
# 
