data_VOF
# 
_chem_comp.id                                    VOF 
_chem_comp.name                                  "(2~{R})-2-fluoranyl-2-(4-fluoranyl-1,2,4$l^{4}-triazacyclopenta-2,4-dien-1-yl)-1-phenyl-ethanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H8 F2 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-03-21 
_chem_comp.pdbx_modified_date                    2024-03-29 
_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                        224.187 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VOF 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        8OHL 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
VOF C13 C1  C 0 1 Y N N N N N 22.716 -22.479 1.150  ? ? ? C13 VOF 1  
VOF C15 C2  C 0 1 Y N N N N N 22.334 -20.239 0.379  ? ? ? C15 VOF 2  
VOF C02 C3  C 0 1 N N R N N N 24.589 -19.665 4.558  ? ? ? C02 VOF 3  
VOF C04 C4  C 0 1 Y N N N N N 25.369 -18.158 6.494  ? ? ? C04 VOF 4  
VOF C07 C5  C 0 1 Y N N N N N 23.900 -18.895 8.135  ? ? ? C07 VOF 5  
VOF C09 C6  C 0 1 N N N N N N 23.188 -20.065 4.065  ? ? ? C09 VOF 6  
VOF C11 C7  C 0 1 Y N N N N N 22.919 -20.614 2.659  ? ? ? C11 VOF 7  
VOF C12 C8  C 0 1 Y N N N N N 22.974 -21.978 2.426  ? ? ? C12 VOF 8  
VOF C14 C9  C 0 1 Y N N N N N 22.399 -21.616 0.134  ? ? ? C14 VOF 9  
VOF C16 C10 C 0 1 Y N N N N N 22.588 -19.746 1.636  ? ? ? C16 VOF 10 
VOF F01 F1  F 0 1 N N N N N N 25.161 -18.697 3.794  ? ? ? F01 VOF 11 
VOF F06 F2  F 0 1 N N N N N N 25.534 -17.096 8.785  ? ? ? F06 VOF 12 
VOF N03 N1  N 0 1 Y N N N N N 24.512 -19.195 5.911  ? ? ? N03 VOF 13 
VOF N05 N2  N 0 1 Y N N N N N 24.971 -17.989 7.868  ? ? ? N05 VOF 14 
VOF N08 N3  N 0 1 Y N N N N N 23.624 -19.641 6.908  ? ? ? N08 VOF 15 
VOF O10 O1  O 0 1 N N N N N N 22.212 -19.977 4.810  ? ? ? O10 VOF 16 
VOF H1  H1  H 0 1 N N N N N N 22.766 -23.542 0.964  ? ? ? H1  VOF 17 
VOF H2  H2  H 0 1 N N N N N N 22.083 -19.561 -0.424 ? ? ? H2  VOF 18 
VOF H3  H3  H 0 1 N N N N N N 25.214 -20.570 4.537  ? ? ? H3  VOF 19 
VOF H4  H4  H 0 1 N N N N N N 26.155 -17.619 5.986  ? ? ? H4  VOF 20 
VOF H5  H5  H 0 1 N N N N N N 23.385 -19.009 9.077  ? ? ? H5  VOF 21 
VOF H6  H6  H 0 1 N N N N N N 23.217 -22.654 3.232  ? ? ? H6  VOF 22 
VOF H7  H7  H 0 1 N N N N N N 22.199 -21.998 -0.856 ? ? ? H7  VOF 23 
VOF H8  H8  H 0 1 N N N N N N 22.529 -18.684 1.824  ? ? ? H8  VOF 24 
# 
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 
VOF C14 C15 DOUB Y N 1  
VOF C14 C13 SING Y N 2  
VOF C15 C16 SING Y N 3  
VOF C13 C12 DOUB Y N 4  
VOF C16 C11 DOUB Y N 5  
VOF C12 C11 SING Y N 6  
VOF C11 C09 SING N N 7  
VOF F01 C02 SING N N 8  
VOF C09 C02 SING N N 9  
VOF C09 O10 DOUB N N 10 
VOF C02 N03 SING N N 11 
VOF N03 C04 SING Y N 12 
VOF N03 N08 SING Y N 13 
VOF C04 N05 DOUB Y N 14 
VOF N08 C07 DOUB Y N 15 
VOF N05 C07 SING Y N 16 
VOF N05 F06 SING N N 17 
VOF C13 H1  SING N N 18 
VOF C15 H2  SING N N 19 
VOF C02 H3  SING N N 20 
VOF C04 H4  SING N N 21 
VOF C07 H5  SING N N 22 
VOF C12 H6  SING N N 23 
VOF C14 H7  SING N N 24 
VOF C16 H8  SING N N 25 
# 
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 
VOF InChI            InChI                1.06  "InChI=1S/C10H8F2N3O/c11-10(15-7-14(12)6-13-15)9(16)8-4-2-1-3-5-8/h1-7,10H/t10-/m0/s1" 
VOF InChIKey         InChI                1.06  RVNIFDQWHFAHJY-JTQLQIEISA-N                                                            
VOF SMILES_CANONICAL CACTVS               3.385 "F[C@@H](n1c[n](F)cn1)C(=O)c2ccccc2"                                                   
VOF SMILES           CACTVS               3.385 "F[CH](n1c[n](F)cn1)C(=O)c2ccccc2"                                                     
VOF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C(=O)[C@H](N2C=[N](C=N2)F)F"                                                
VOF SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C(=O)C(N2C=[N](C=N2)F)F"                                                    
# 
_pdbx_chem_comp_identifier.comp_id           VOF 
_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~{R})-2-fluoranyl-2-(4-fluoranyl-1,2,4$l^{4}-triazacyclopenta-2,4-dien-1-yl)-1-phenyl-ethanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VOF "Create component" 2023-03-21 PDBE 
VOF "Initial release"  2024-04-03 RCSB 
# 
