data_7FH
# 
_chem_comp.id                                    7FH 
_chem_comp.name                                  "1-hydroxy-5-(trifluoromethyl)pyridine-2(1H)-thione" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H4 F3 N O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-04-29 
_chem_comp.pdbx_modified_date                    2015-03-06 
_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                        195.162 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7FH 
_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        4Q8X 
_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 
7FH S1 S1 S 0 1 N N N 14.609 1.095 17.200 -3.571 0.502  -0.001 S1 7FH 1  
7FH C1 C1 C 0 1 N N N 15.259 2.295 16.186 -1.864 0.374  -0.001 C1 7FH 2  
7FH C2 C2 C 0 1 N N N 14.430 3.288 15.660 -1.073 1.534  0.001  C2 7FH 3  
7FH C3 C3 C 0 1 N N N 14.945 4.235 14.809 0.285  1.417  0.001  C3 7FH 4  
7FH C4 C4 C 0 1 N N N 16.261 4.195 14.463 0.864  0.139  -0.001 C4 7FH 5  
7FH C6 C6 C 0 1 N N N 16.802 5.189 13.576 2.363  -0.011 -0.000 C6 7FH 6  
7FH F1 F1 F 0 1 N N N 17.188 6.248 14.279 2.839  0.060  -1.314 F1 7FH 7  
7FH F2 F2 F 0 1 N N N 17.846 4.683 12.927 2.934  1.017  0.758  F2 7FH 8  
7FH F3 F3 F 0 1 N N N 15.871 5.554 12.700 2.708  -1.247 0.555  F3 7FH 9  
7FH C5 C5 C 0 1 N N N 17.091 3.206 14.992 0.073  -0.960 -0.003 C5 7FH 10 
7FH N1 N1 N 0 1 N N N 16.579 2.270 15.861 -1.280 -0.840 0.003  N1 7FH 11 
7FH O1 O1 O 0 1 N N N 17.350 1.308 16.319 -2.086 -2.004 0.001  O1 7FH 12 
7FH H1 H1 H 0 1 N N N 13.383 3.311 15.923 -1.537 2.510  0.002  H1 7FH 13 
7FH H3 H3 H 0 1 N N N 14.306 5.011 14.414 0.910  2.299  0.002  H3 7FH 14 
7FH H4 H4 H 0 1 N N N 18.136 3.175 14.719 0.523  -1.941 -0.004 H4 7FH 15 
7FH H6 H6 H 0 1 N N N 16.836 0.721 16.862 -3.036 -1.825 0.005  H6 7FH 16 
# 
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 
7FH F3 C6 SING N N 1  
7FH F2 C6 SING N N 2  
7FH C6 F1 SING N N 3  
7FH C6 C4 SING N N 4  
7FH C4 C3 SING N N 5  
7FH C4 C5 DOUB N N 6  
7FH C3 C2 DOUB N N 7  
7FH C5 N1 SING N N 8  
7FH C2 C1 SING N N 9  
7FH N1 C1 SING N N 10 
7FH N1 O1 SING N N 11 
7FH C1 S1 DOUB N N 12 
7FH C2 H1 SING N N 13 
7FH C3 H3 SING N N 14 
7FH C5 H4 SING N N 15 
7FH O1 H6 SING N N 16 
# 
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 
7FH SMILES           ACDLabs              12.01 "S=C1C=CC(=CN1O)C(F)(F)F"                                   
7FH InChI            InChI                1.03  "InChI=1S/C6H4F3NOS/c7-6(8,9)4-1-2-5(12)10(11)3-4/h1-3,11H" 
7FH InChIKey         InChI                1.03  CWWMSAVJLUCBNA-UHFFFAOYSA-N                                 
7FH SMILES_CANONICAL CACTVS               3.385 "ON1C=C(C=CC1=S)C(F)(F)F"                                   
7FH SMILES           CACTVS               3.385 "ON1C=C(C=CC1=S)C(F)(F)F"                                   
7FH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1=CC(=S)N(C=C1C(F)(F)F)O"                                 
7FH SMILES           "OpenEye OEToolkits" 1.7.6 "C1=CC(=S)N(C=C1C(F)(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 
7FH "SYSTEMATIC NAME" ACDLabs              12.01 "1-hydroxy-5-(trifluoromethyl)pyridine-2(1H)-thione" 
7FH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-oxidanyl-5-(trifluoromethyl)pyridine-2-thione"    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
7FH "Create component" 2014-04-29 RCSB 
7FH "Initial release"  2015-03-11 RCSB 
#