data_4FH
# 
_chem_comp.id                                    4FH 
_chem_comp.name                                  "1-hydroxy-4-(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                     4FH 
_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        4Q87 
_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 
4FH S1 S1 S 0 1 N N N 14.783 0.371  16.982 2.732  1.551  0.001  S1 4FH 1  
4FH C1 C1 C 0 1 N N N 15.448 1.379  15.756 1.500  0.362  0.001  C1 4FH 2  
4FH C2 C2 C 0 1 N N N 15.203 2.818  15.780 0.150  0.751  0.001  C2 4FH 3  
4FH C3 C3 C 0 1 N N N 15.723 3.603  14.821 -0.820 -0.208 0.001  C3 4FH 4  
4FH C6 C6 C 0 1 N N N 15.466 5.132  14.842 -2.276 0.183  -0.000 C6 4FH 5  
4FH F1 F1 F 0 1 N N N 14.947 5.459  15.950 -2.755 0.191  -1.315 F1 4FH 6  
4FH F2 F2 F 0 1 N N N 16.637 5.788  14.682 -3.007 -0.739 0.757  F2 4FH 7  
4FH F3 F3 F 0 1 N N N 14.671 5.443  13.893 -2.417 1.459  0.555  F3 4FH 8  
4FH C4 C4 C 0 1 N N N 16.504 3.035  13.794 -0.449 -1.561 0.002  C4 4FH 9  
4FH C5 C5 C 0 1 N N N 16.737 1.654  13.773 0.861  -1.901 0.003  C5 4FH 10 
4FH N1 N1 N 0 1 N N N 16.198 0.838  14.769 1.826  -0.944 -0.003 N1 4FH 11 
4FH O2 O2 O 0 1 N N N 16.422 -0.479 14.746 3.189  -1.325 -0.002 O2 4FH 12 
4FH H1 H1 H 0 1 N N N 14.604 3.251  16.568 -0.116 1.797  -0.000 H1 4FH 13 
4FH H2 H2 H 0 1 N N N 16.923 3.665  13.023 -1.207 -2.329 0.003  H2 4FH 14 
4FH H3 H3 H 0 1 N N N 17.335 1.220  12.985 1.142  -2.944 0.004  H3 4FH 15 
4FH H4 H4 H 0 1 N N N 15.989 -0.887 15.486 3.806  -0.581 -0.007 H4 4FH 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 
4FH C5 C4 DOUB N N 1  
4FH C5 N1 SING N N 2  
4FH C4 C3 SING N N 3  
4FH F3 C6 SING N N 4  
4FH F2 C6 SING N N 5  
4FH O2 N1 SING N N 6  
4FH N1 C1 SING N N 7  
4FH C3 C6 SING N N 8  
4FH C3 C2 DOUB N N 9  
4FH C6 F1 SING N N 10 
4FH C1 C2 SING N N 11 
4FH C1 S1 DOUB N N 12 
4FH C2 H1 SING N N 13 
4FH C4 H2 SING N N 14 
4FH C5 H3 SING N N 15 
4FH O2 H4 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 
4FH SMILES           ACDLabs              12.01 "S=C1C=C(C=CN1O)C(F)(F)F"                                   
4FH InChI            InChI                1.03  "InChI=1S/C6H4F3NOS/c7-6(8,9)4-1-2-10(11)5(12)3-4/h1-3,11H" 
4FH InChIKey         InChI                1.03  LFJNCYOAHJYDNR-UHFFFAOYSA-N                                 
4FH SMILES_CANONICAL CACTVS               3.385 "ON1C=CC(=CC1=S)C(F)(F)F"                                   
4FH SMILES           CACTVS               3.385 "ON1C=CC(=CC1=S)C(F)(F)F"                                   
4FH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1=CN(C(=S)C=C1C(F)(F)F)O"                                 
4FH SMILES           "OpenEye OEToolkits" 1.7.6 "C1=CN(C(=S)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 
4FH "SYSTEMATIC NAME" ACDLabs              12.01 "1-hydroxy-4-(trifluoromethyl)pyridine-2(1H)-thione" 
4FH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-oxidanyl-4-(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 
4FH "Create component" 2014-04-29 RCSB 
4FH "Initial release"  2015-03-11 RCSB 
#