data_RG6
# 
_chem_comp.id                                    RG6 
_chem_comp.name                                  "2-chloro-4,6-bis[(trifluoromethyl)sulfanyl]phenol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H3 Cl F6 O S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-05-09 
_chem_comp.pdbx_modified_date                    2023-06-09 
_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                        328.682 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RG6 
_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        7FXG 
_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 
RG6 C11  C1  C  0 1 Y N N 4.892 7.425 20.698 0.760  0.422  0.006  C11  RG6 1  
RG6 C15  C2  C  0 1 N N N 6.028 7.193 23.198 3.422  1.287  -0.005 C15  RG6 2  
RG6 C1   C3  C  0 1 N N N 1.275 5.266 18.768 -3.461 1.192  0.002  C1   RG6 3  
RG6 S2   S1  S  0 1 N N N 2.620 4.309 19.333 -3.137 -0.592 0.003  S2   RG6 4  
RG6 F3   F1  F  0 1 N N N 0.303 4.439 18.667 -2.894 1.769  -1.140 F3   RG6 5  
RG6 F4   F2  F  0 1 N N N 0.997 6.291 19.577 -4.842 1.416  0.000  F4   RG6 6  
RG6 F5   F3  F  0 1 N N N 1.513 5.827 17.579 -2.897 1.770  1.145  F5   RG6 7  
RG6 C6   C4  C  0 1 Y N N 3.798 5.640 19.434 -1.377 -0.676 0.005  C6   RG6 8  
RG6 C7   C5  C  0 1 Y N N 4.662 5.961 18.323 -0.738 -1.913 0.006  C7   RG6 9  
RG6 C8   C6  C  0 1 Y N N 3.940 6.371 20.616 -0.626 0.491  0.005  C8   RG6 10 
RG6 C9   C7  C  0 1 Y N N 5.623 6.936 18.477 0.647  -1.978 0.013  C9   RG6 11 
RG6 O10  O1  O  0 1 N N N 4.628 5.280 17.136 -1.472 -3.059 0.006  O10  RG6 12 
RG6 C12  C8  C  0 1 Y N N 5.739 7.657 19.657 1.395  -0.814 0.007  C12  RG6 13 
RG6 CL13 CL1 CL 0 0 N N N 6.733 7.429 17.259 1.443  -3.520 0.014  CL13 RG6 14 
RG6 S14  S2  S  0 1 N N N 5.146 8.352 22.182 1.716  1.903  -0.001 S14  RG6 15 
RG6 F16  F4  F  0 1 N N N 6.391 7.794 24.339 3.633  0.505  -1.146 F16  RG6 16 
RG6 F17  F5  F  0 1 N N N 7.082 6.598 22.666 4.308  2.369  -0.011 F17  RG6 17 
RG6 F18  F6  F  0 1 N N N 5.341 6.114 23.477 3.641  0.511  1.139  F18  RG6 18 
RG6 H19  H1  H  0 1 N N N 3.324 6.135 21.471 -1.120 1.452  0.004  H19  RG6 19 
RG6 H20  H3  H  0 1 N N N 5.272 5.646 16.542 -1.684 -3.391 -0.877 H20  RG6 20 
RG6 H21  H4  H  0 1 N N N 6.508 8.409 19.751 2.474  -0.867 0.004  H21  RG6 21 
# 
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 
RG6 C1   S2  SING N N 1  
RG6 C1   F3  SING N N 2  
RG6 C1   F4  SING N N 3  
RG6 C1   F5  SING N N 4  
RG6 S2   C6  SING N N 5  
RG6 C6   C7  DOUB Y N 6  
RG6 C6   C8  SING Y N 7  
RG6 C7   C9  SING Y N 8  
RG6 C7   O10 SING N N 9  
RG6 C8   C11 DOUB Y N 10 
RG6 C9   C12 DOUB Y N 11 
RG6 C11  C12 SING Y N 12 
RG6 C11  S14 SING N N 13 
RG6 S14  C15 SING N N 14 
RG6 C15  F16 SING N N 15 
RG6 C15  F17 SING N N 16 
RG6 C15  F18 SING N N 17 
RG6 C8   H19 SING N N 18 
RG6 O10  H20 SING N N 19 
RG6 C12  H21 SING N N 20 
RG6 CL13 C9  SING N N 21 
# 
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 
RG6 SMILES           ACDLabs              12.01 "Oc1c(SC(F)(F)F)cc(cc1Cl)SC(F)(F)F"                                             
RG6 InChI            InChI                1.06  "InChI=1S/C8H3ClF6OS2/c9-4-1-3(17-7(10,11)12)2-5(6(4)16)18-8(13,14)15/h1-2,16H" 
RG6 InChIKey         InChI                1.06  VFNOHWLGFSZWDJ-UHFFFAOYSA-N                                                     
RG6 SMILES_CANONICAL CACTVS               3.385 "Oc1c(Cl)cc(SC(F)(F)F)cc1SC(F)(F)F"                                             
RG6 SMILES           CACTVS               3.385 "Oc1c(Cl)cc(SC(F)(F)F)cc1SC(F)(F)F"                                             
RG6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(cc(c(c1SC(F)(F)F)O)Cl)SC(F)(F)F"                                           
RG6 SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(cc(c(c1SC(F)(F)F)O)Cl)SC(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 
RG6 "SYSTEMATIC NAME" ACDLabs              12.01 "2-chloro-4,6-bis[(trifluoromethyl)sulfanyl]phenol"  
RG6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-chloranyl-4,6-bis(trifluoromethylsulfanyl)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 
RG6 "Create component" 2023-05-09 RCSB 
RG6 "Initial release"  2023-06-14 RCSB 
# 
