data_WKR
# 
_chem_comp.id                                    WKR 
_chem_comp.name                                  "4-(tert-butylsulfanyl)-6-phenyl-1,3,5-triazine-2(5H)-thione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H15 N3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-05-15 
_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                        277.408 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WKR 
_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        7G0M 
_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 
WKR C01 C1  C 0 1 N N N 4.039  8.048  16.143 -1.344 -0.089 -0.003 C01 WKR 1  
WKR C02 C2  C 0 1 Y N N 3.563  9.446  15.840 -2.781 0.258  -0.002 C02 WKR 2  
WKR N03 N1  N 0 1 N N N 3.462  7.411  17.240 -0.397 0.901  -0.001 N03 WKR 3  
WKR C05 C3  C 0 1 Y N N 2.915  10.276 16.801 -3.746 -0.751 -0.005 C05 WKR 4  
WKR C06 C4  C 0 1 Y N N 3.835  9.995  14.595 -3.179 1.596  0.006  C06 WKR 5  
WKR C07 C5  C 0 1 N N N 3.902  6.068  17.555 0.928  0.561  -0.001 C07 WKR 6  
WKR C10 C6  C 0 1 Y N N 3.386  11.284 14.294 -4.521 1.913  0.006  C10 WKR 7  
WKR C15 C7  C 0 1 N N N 1.494  5.757  19.185 3.655  0.789  -0.001 C15 WKR 8  
WKR C16 C8  C 0 1 N N N 1.446  7.197  19.636 3.666  -0.093 -1.251 C16 WKR 9  
WKR C17 C9  C 0 1 N N N 0.788  5.558  17.895 3.665  -0.097 1.247  C17 WKR 10 
WKR C18 C10 C 0 1 N N N 0.992  4.840  20.239 4.893  1.687  0.001  C18 WKR 11 
WKR N04 N2  N 0 1 N N N 4.966  7.444  15.432 -0.968 -1.351 0.000  N04 WKR 12 
WKR C08 C11 C 0 1 N N N 5.442  6.153  15.800 0.336  -1.671 -0.000 C08 WKR 13 
WKR C09 C12 C 0 1 Y N N 2.465  11.586 16.460 -5.085 -0.420 -0.004 C09 WKR 14 
WKR N11 N3  N 0 1 N N N 4.812  5.447  16.910 1.275  -0.713 -0.004 N11 WKR 15 
WKR S12 S1  S 0 1 N N N 3.168  5.308  18.890 2.165  1.816  0.001  S12 WKR 16 
WKR S13 S2  S 0 1 N N N 6.639  5.361  15.004 0.806  -3.317 0.004  S13 WKR 17 
WKR C14 C13 C 0 1 Y N N 2.752  12.119 15.221 -5.473 0.909  -0.001 C14 WKR 18 
WKR H19 H1  H 0 1 N N N 2.765  7.868  17.793 -0.663 1.834  0.001  H19 WKR 19 
WKR H20 H2  H 0 1 N N N 2.762  9.907  17.804 -3.445 -1.788 -0.007 H20 WKR 20 
WKR H21 H3  H 0 1 N N N 4.391  9.429  13.862 -2.437 2.382  0.013  H21 WKR 21 
WKR H23 H4  H 0 1 N N N 3.537  11.656 13.291 -4.831 2.948  0.013  H23 WKR 22 
WKR H25 H5  H 0 1 N N N 0.402  7.488  19.824 2.783  -0.733 -1.253 H25 WKR 23 
WKR H26 H6  H 0 1 N N N 2.030  7.311  20.561 3.658  0.538  -2.140 H26 WKR 24 
WKR H27 H7  H 0 1 N N N 1.871  7.841  18.852 4.563  -0.711 -1.252 H27 WKR 25 
WKR H28 H8  H 0 1 N N N -0.273 5.823  18.012 4.563  -0.715 1.246  H28 WKR 26 
WKR H30 H9  H 0 1 N N N 1.243  6.199  17.125 3.658  0.531  2.138  H30 WKR 27 
WKR H29 H10 H 0 1 N N N 0.871  4.504  17.591 2.783  -0.737 1.246  H29 WKR 28 
WKR H33 H11 H 0 1 N N N -0.058 5.079  20.464 4.886  2.318  -0.888 H33 WKR 29 
WKR H32 H12 H 0 1 N N N 1.064  3.801  19.886 4.886  2.315  0.892  H32 WKR 30 
WKR H31 H13 H 0 1 N N N 1.598  4.961  21.149 5.791  1.068  0.000  H31 WKR 31 
WKR H22 H14 H 0 1 N N N 1.897  12.163 17.175 -5.833 -1.199 -0.007 H22 WKR 32 
WKR H24 H15 H 0 1 N N N 2.498  13.140 14.976 -6.523 1.162  -0.000 H24 WKR 33 
# 
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 
WKR C01 C02 SING N N 1  
WKR C01 N03 SING N N 2  
WKR C01 N04 DOUB N N 3  
WKR C02 C05 DOUB Y N 4  
WKR C02 C06 SING Y N 5  
WKR N03 C07 SING N N 6  
WKR N04 C08 SING N N 7  
WKR C05 C09 SING Y N 8  
WKR C06 C10 DOUB Y N 9  
WKR C07 N11 DOUB N N 10 
WKR C08 N11 SING N N 11 
WKR C07 S12 SING N N 12 
WKR C08 S13 DOUB N N 13 
WKR C09 C14 DOUB Y N 14 
WKR C10 C14 SING Y N 15 
WKR S12 C15 SING N N 16 
WKR C15 C16 SING N N 17 
WKR C15 C17 SING N N 18 
WKR C15 C18 SING N N 19 
WKR N03 H19 SING N N 20 
WKR C05 H20 SING N N 21 
WKR C06 H21 SING N N 22 
WKR C10 H23 SING N N 23 
WKR C16 H25 SING N N 24 
WKR C16 H26 SING N N 25 
WKR C16 H27 SING N N 26 
WKR C17 H28 SING N N 27 
WKR C17 H30 SING N N 28 
WKR C17 H29 SING N N 29 
WKR C18 H33 SING N N 30 
WKR C18 H32 SING N N 31 
WKR C18 H31 SING N N 32 
WKR C09 H22 SING N N 33 
WKR C14 H24 SING N N 34 
# 
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 
WKR SMILES           ACDLabs              12.01 "CC(C)(C)SC1=NC(=S)N=C(N1)c1ccccc1"                                                                  
WKR InChI            InChI                1.06  "InChI=1S/C13H15N3S2/c1-13(2,3)18-12-15-10(14-11(17)16-12)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,14,15,16,17)" 
WKR InChIKey         InChI                1.06  SGVUEVJCXUVNAR-UHFFFAOYSA-N                                                                          
WKR SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)SC1=NC(=S)N=C(N1)c2ccccc2"                                                                  
WKR SMILES           CACTVS               3.385 "CC(C)(C)SC1=NC(=S)N=C(N1)c2ccccc2"                                                                  
WKR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)SC1=NC(=S)N=C(N1)c2ccccc2"                                                                  
WKR SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)SC1=NC(=S)N=C(N1)c2ccccc2"                                                                  
# 
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 
WKR "SYSTEMATIC NAME" ACDLabs              12.01 "4-(tert-butylsulfanyl)-6-phenyl-1,3,5-triazine-2(5H)-thione"    
WKR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-~{tert}-butylsulfanyl-6-phenyl-1~{H}-1,3,5-triazine-4-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 
WKR "Create component" 2023-05-15 RCSB 
WKR "Initial release"  2023-06-14 RCSB 
# 
