data_PK6
# 
_chem_comp.id                                    PK6 
_chem_comp.name                                  N-methyl-2-thiophenesulfonamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H7 N O2 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-11-07 
_chem_comp.pdbx_modified_date                    2017-12-15 
_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                        177.245 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PK6 
_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        5MAY 
_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 
PK6 O1 O1 O 0 1 N N N 36.030 -3.647 118.490 -1.558 -1.789 -0.218 O1 PK6 1  
PK6 S1 S1 S 0 1 N N N 36.751 -4.788 118.024 -1.226 -0.409 -0.292 S1 PK6 2  
PK6 O2 O2 O 0 1 N N N 37.605 -5.402 119.014 -1.508 0.398  -1.427 O2 PK6 3  
PK6 N1 N1 N 0 1 N N N 35.722 -5.939 117.559 -1.969 0.320  0.996  N1 PK6 4  
PK6 C1 C1 C 0 1 N N N 34.673 -5.500 116.619 -1.796 1.757  1.224  C1 PK6 5  
PK6 C2 C2 C 0 1 Y N N 37.662 -4.308 116.716 0.511  -0.299 -0.022 C2 PK6 6  
PK6 C3 C3 C 0 1 Y N N 38.705 -5.058 116.133 1.248  -1.205 0.623  C3 PK6 7  
PK6 C4 C4 C 0 1 Y N N 39.202 -4.304 115.055 2.596  -0.904 0.711  C4 PK6 8  
PK6 C5 C5 C 0 1 Y N N 38.602 -3.038 114.891 2.955  0.246  0.138  C5 PK6 9  
PK6 S2 S2 S 0 1 Y N N 37.337 -2.749 116.039 1.541  1.018  -0.569 S2 PK6 10 
PK6 H1 H1 H 0 1 N N N 35.274 -6.302 118.376 -2.519 -0.204 1.599  H1 PK6 11 
PK6 H2 H2 H 0 1 N N N 34.027 -6.353 116.365 -2.165 2.309  0.360  H2 PK6 12 
PK6 H3 H3 H 0 1 N N N 34.068 -4.709 117.088 -2.355 2.054  2.112  H3 PK6 13 
PK6 H4 H4 H 0 1 N N N 35.141 -5.109 115.703 -0.738 1.976  1.371  H4 PK6 14 
PK6 H5 H5 H 0 1 N N N 39.056 -6.028 116.454 0.825  -2.105 1.044  H5 PK6 15 
PK6 H6 H6 H 0 1 N N N 39.983 -4.666 114.403 3.305  -1.551 1.207  H6 PK6 16 
PK6 H7 H7 H 0 1 N N N 38.898 -2.327 114.134 3.959  0.641  0.109  H7 PK6 17 
# 
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 
PK6 C5 C4 DOUB Y N 1  
PK6 C5 S2 SING Y N 2  
PK6 C4 C3 SING Y N 3  
PK6 S2 C2 SING Y N 4  
PK6 C3 C2 DOUB Y N 5  
PK6 C1 N1 SING N N 6  
PK6 C2 S1 SING N N 7  
PK6 N1 S1 SING N N 8  
PK6 S1 O1 DOUB N N 9  
PK6 S1 O2 DOUB N N 10 
PK6 N1 H1 SING N N 11 
PK6 C1 H2 SING N N 12 
PK6 C1 H3 SING N N 13 
PK6 C1 H4 SING N N 14 
PK6 C3 H5 SING N N 15 
PK6 C4 H6 SING N N 16 
PK6 C5 H7 SING N N 17 
# 
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 
PK6 InChI            InChI                1.03  "InChI=1S/C5H7NO2S2/c1-6-10(7,8)5-3-2-4-9-5/h2-4,6H,1H3" 
PK6 InChIKey         InChI                1.03  CTIGHRXLNNYNGU-UHFFFAOYSA-N                              
PK6 SMILES_CANONICAL CACTVS               3.385 "CN[S](=O)(=O)c1sccc1"                                   
PK6 SMILES           CACTVS               3.385 "CN[S](=O)(=O)c1sccc1"                                   
PK6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CNS(=O)(=O)c1cccs1"                                     
PK6 SMILES           "OpenEye OEToolkits" 2.0.6 "CNS(=O)(=O)c1cccs1"                                     
# 
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 
PK6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-methylthiophene-2-sulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
PK6 "Create component" 2016-11-07 EBI  
PK6 "Initial release"  2017-12-20 RCSB 
# 
