data_JIF
# 
_chem_comp.id                                    JIF 
_chem_comp.name                                  "3,4,5-tris(fluoranyl)phenol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H3 F3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-10-31 
_chem_comp.pdbx_modified_date                    2017-07-07 
_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                        148.083 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JIF 
_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        5M90 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
JIF C1 C1 C 0 1 Y N N -5.909 -16.481 -15.407 1.753  0.000  0.018  C1 JIF 1  
JIF C2 C2 C 0 1 Y N N -6.169 -16.032 -16.696 1.059  1.201  0.013  C2 JIF 2  
JIF C3 C3 C 0 1 Y N N -5.106 -15.740 -17.508 -0.325 1.200  0.003  C3 JIF 3  
JIF C4 C4 C 0 1 Y N N -3.811 -15.906 -17.089 -1.018 -0.000 -0.002 C4 JIF 4  
JIF C5 C5 C 0 1 Y N N -3.582 -16.350 -15.808 -0.325 -1.201 0.003  C5 JIF 5  
JIF F2 F1 F 0 1 N N N -5.322 -15.295 -18.766 -1.001 2.370  -0.002 F2 JIF 6  
JIF O  O1 O 0 1 N N N -6.943 -16.776 -14.570 3.112  0.000  0.033  O  JIF 7  
JIF F1 F2 F 0 1 N N N -2.795 -15.673 -17.932 -2.368 -0.000 -0.011 F1 JIF 8  
JIF F  F3 F 0 1 N N N -2.307 -16.508 -15.401 -1.000 -2.370 -0.002 F  JIF 9  
JIF C  C6 C 0 1 Y N N -4.609 -16.656 -14.958 1.059  -1.201 0.013  C  JIF 10 
JIF H1 H1 H 0 1 N N N -7.183 -15.916 -17.048 1.599  2.136  0.017  H1 JIF 11 
JIF H2 H2 H 0 1 N N N -6.600 -17.067 -13.733 3.515  -0.002 -0.846 H2 JIF 12 
JIF H3 H3 H 0 1 N N N -4.412 -17.025 -13.962 1.599  -2.136 0.021  H3 JIF 13 
# 
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 
JIF F2 C3 SING N N 1  
JIF F1 C4 SING N N 2  
JIF C3 C4 DOUB Y N 3  
JIF C3 C2 SING Y N 4  
JIF C4 C5 SING Y N 5  
JIF C2 C1 DOUB Y N 6  
JIF C5 F  SING N N 7  
JIF C5 C  DOUB Y N 8  
JIF C1 C  SING Y N 9  
JIF C1 O  SING N N 10 
JIF C2 H1 SING N N 11 
JIF O  H2 SING N N 12 
JIF C  H3 SING N N 13 
# 
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 
JIF InChI            InChI                1.03  "InChI=1S/C6H3F3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H" 
JIF InChIKey         InChI                1.03  ZRTWIJKGTUGZJY-UHFFFAOYSA-N                         
JIF SMILES_CANONICAL CACTVS               3.385 "Oc1cc(F)c(F)c(F)c1"                                
JIF SMILES           CACTVS               3.385 "Oc1cc(F)c(F)c(F)c1"                                
JIF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(cc(c(c1F)F)F)O"                                
JIF SMILES           "OpenEye OEToolkits" 2.0.6 "c1c(cc(c(c1F)F)F)O"                                
# 
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 
JIF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3,4,5-tris(fluoranyl)phenol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JIF "Create component" 2016-10-31 EBI  
JIF "Initial release"  2017-07-12 RCSB 
# 
