data_PK1
# 
_chem_comp.id                                    PK1 
_chem_comp.name                                  "(5R)-3-(3,4-dichlorophenyl)-5-(4-hydroxyphenyl)-1,5-dimethyl-2-thioxoimidazolidin-4-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H14 Cl2 N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-12-20 
_chem_comp.pdbx_modified_date                    2012-08-31 
_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                        381.276 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PK1 
_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        3V4A 
_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 
PK1 N4  N4  N  0 1 N N N 28.221 -0.010 3.520 1.646  1.779  -0.114 N4  PK1 1  
PK1 C31 C31 C  0 1 N N N 30.619 0.598  3.853 2.396  1.495  2.221  C31 PK1 2  
PK1 C4  C4  C  0 1 N N N 28.300 -1.372 2.944 2.447  2.884  -0.647 C4  PK1 3  
PK1 O2  O2  O  0 1 N N N 29.326 2.634  5.446 0.734  -1.051 1.793  O2  PK1 4  
PK1 C2  C2  C  0 1 N N N 28.730 1.888  4.721 0.850  -0.095 1.057  C2  PK1 5  
PK1 S5  S5  S  0 1 N N N 26.043 0.871  2.431 -0.531 2.326  -1.618 S5  PK1 6  
PK1 C5  C5  C  0 1 N N N 27.216 0.986  3.272 0.386  1.461  -0.460 C5  PK1 7  
PK1 C3  C3  C  0 1 N N R 29.186 0.544  4.455 2.066  0.797  0.900  C3  PK1 8  
PK1 C1B C1B C  0 1 Y N N 29.209 -0.193 5.807 3.250  0.003  0.412  C1B PK1 9  
PK1 C2B C2B C  0 1 Y N N 30.304 -0.043 6.647 4.065  -0.650 1.318  C2B PK1 10 
PK1 C3B C3B C  0 1 Y N N 30.340 -0.702 7.865 5.151  -1.377 0.873  C3B PK1 11 
PK1 C4B C4B C  0 1 Y N N 29.296 -1.543 8.271 5.424  -1.453 -0.486 C4B PK1 12 
PK1 C5B C5B C  0 1 Y N N 28.183 -1.650 7.417 4.605  -0.798 -1.393 C5B PK1 13 
PK1 C6B C6B C  0 1 Y N N 28.136 -0.970 6.210 3.517  -0.075 -0.943 C6B PK1 14 
PK1 O4  O4  O  0 1 N N N 29.340 -2.198 9.505 6.492  -2.168 -0.926 O4  PK1 15 
PK1 N1  N1  N  0 1 N N N 27.551 2.184  4.019 -0.071 0.392  0.202  N1  PK1 16 
PK1 C1A C1A C  0 1 Y N N 26.962 3.475  3.996 -1.352 -0.152 0.031  C1A PK1 17 
PK1 C2A C2A C  0 1 Y N N 27.705 4.632  3.775 -1.504 -1.405 -0.549 C2A PK1 18 
PK1 C3A C3A C  0 1 Y N N 27.023 5.837  3.789 -2.766 -1.939 -0.716 C3A PK1 19 
PK1 C4A C4A C  0 1 Y N N 25.646 5.869  3.947 -3.880 -1.228 -0.306 C4A PK1 20 
PK1 C5A C5A C  0 1 Y N N 24.924 4.742  4.234 -3.732 0.021  0.273  C5A PK1 21 
PK1 C6A C6A C  0 1 Y N N 25.584 3.537  4.177 -2.470 0.558  0.447  C6A PK1 22 
PK1 CL1 CL1 CL 0 0 N N N 23.226 4.760  4.484 -5.131 0.911  0.786  CL1 PK1 23 
PK1 CL2 CL2 CL 0 0 N N N 24.849 7.401  3.960 -5.465 -1.903 -0.518 CL2 PK1 24 
PK1 H1  H1  H  0 1 N N N 31.313 1.023  4.594 1.513  2.022  2.584  H1  PK1 25 
PK1 H2  H2  H  0 1 N N N 30.944 -0.419 3.588 2.703  0.752  2.957  H2  PK1 26 
PK1 H3  H3  H  0 1 N N N 30.614 1.228  2.952 3.205  2.207  2.064  H3  PK1 27 
PK1 H4  H4  H  0 1 N N N 29.191 -1.885 3.335 3.042  2.529  -1.488 H4  PK1 28 
PK1 H5  H5  H  0 1 N N N 27.399 -1.940 3.220 1.786  3.684  -0.981 H5  PK1 29 
PK1 H6  H6  H  0 1 N N N 28.368 -1.303 1.848 3.110  3.261  0.132  H6  PK1 30 
PK1 H7  H7  H  0 1 N N N 31.129 0.588  6.351 3.852  -0.590 2.375  H7  PK1 31 
PK1 H8  H8  H  0 1 N N N 31.191 -0.564 8.515 5.788  -1.887 1.581  H8  PK1 32 
PK1 H9  H9  H  0 1 N N N 27.350 -2.273 7.707 4.815  -0.855 -2.451 H9  PK1 33 
PK1 H10 H10 H  0 1 N N N 27.260 -1.046 5.582 2.876  0.431  -1.649 H10 PK1 34 
PK1 H11 H11 H  0 1 N N N 30.165 -2.008 9.936 6.294  -3.096 -1.115 H11 PK1 35 
PK1 H12 H12 H  0 1 N N N 28.770 4.591  3.600 -0.635 -1.960 -0.870 H12 PK1 36 
PK1 H13 H13 H  0 1 N N N 27.569 6.762  3.676 -2.884 -2.913 -1.168 H13 PK1 37 
PK1 H14 H14 H  0 1 N N N 25.021 2.620  4.275 -2.354 1.530  0.902  H14 PK1 38 
# 
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 
PK1 S5  C5  DOUB N N 1  
PK1 C4  N4  SING N N 2  
PK1 C5  N4  SING N N 3  
PK1 C5  N1  SING N N 4  
PK1 N4  C3  SING N N 5  
PK1 C2A C3A DOUB Y N 6  
PK1 C2A C1A SING Y N 7  
PK1 C3A C4A SING Y N 8  
PK1 C31 C3  SING N N 9  
PK1 C4A CL2 SING N N 10 
PK1 C4A C5A DOUB Y N 11 
PK1 C1A N1  SING N N 12 
PK1 C1A C6A DOUB Y N 13 
PK1 N1  C2  SING N N 14 
PK1 C6A C5A SING Y N 15 
PK1 C5A CL1 SING N N 16 
PK1 C3  C2  SING N N 17 
PK1 C3  C1B SING N N 18 
PK1 C2  O2  DOUB N N 19 
PK1 C1B C6B DOUB Y N 20 
PK1 C1B C2B SING Y N 21 
PK1 C6B C5B SING Y N 22 
PK1 C2B C3B DOUB Y N 23 
PK1 C5B C4B DOUB Y N 24 
PK1 C3B C4B SING Y N 25 
PK1 C4B O4  SING N N 26 
PK1 C31 H1  SING N N 27 
PK1 C31 H2  SING N N 28 
PK1 C31 H3  SING N N 29 
PK1 C4  H4  SING N N 30 
PK1 C4  H5  SING N N 31 
PK1 C4  H6  SING N N 32 
PK1 C2B H7  SING N N 33 
PK1 C3B H8  SING N N 34 
PK1 C5B H9  SING N N 35 
PK1 C6B H10 SING N N 36 
PK1 O4  H11 SING N N 37 
PK1 C2A H12 SING N N 38 
PK1 C3A H13 SING N N 39 
PK1 C6A H14 SING N N 40 
# 
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 
PK1 SMILES           ACDLabs              12.01 "Clc3ccc(N2C(=S)N(C)C(c1ccc(O)cc1)(C2=O)C)cc3Cl"                                                                             
PK1 InChI            InChI                1.03  "InChI=1S/C17H14Cl2N2O2S/c1-17(10-3-6-12(22)7-4-10)15(23)21(16(24)20(17)2)11-5-8-13(18)14(19)9-11/h3-9,22H,1-2H3/t17-/m1/s1" 
PK1 InChIKey         InChI                1.03  YPONBLYNQFHCLA-QGZVFWFLSA-N                                                                                                  
PK1 SMILES_CANONICAL CACTVS               3.370 "CN1C(=S)N(C(=O)[C@@]1(C)c2ccc(O)cc2)c3ccc(Cl)c(Cl)c3"                                                                       
PK1 SMILES           CACTVS               3.370 "CN1C(=S)N(C(=O)[C]1(C)c2ccc(O)cc2)c3ccc(Cl)c(Cl)c3"                                                                         
PK1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@]1(C(=O)N(C(=S)N1C)c2ccc(c(c2)Cl)Cl)c3ccc(cc3)O"                                                                        
PK1 SMILES           "OpenEye OEToolkits" 1.7.6 "CC1(C(=O)N(C(=S)N1C)c2ccc(c(c2)Cl)Cl)c3ccc(cc3)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 
PK1 "SYSTEMATIC NAME" ACDLabs              12.01 "(5R)-3-(3,4-dichlorophenyl)-5-(4-hydroxyphenyl)-1,5-dimethyl-2-thioxoimidazolidin-4-one"         
PK1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(5R)-3-(3,4-dichlorophenyl)-5-(4-hydroxyphenyl)-1,5-dimethyl-2-sulfanylidene-imidazolidin-4-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
PK1 "Create component" 2011-12-20 RCSB 
PK1 "Initial release"  2012-08-31 RCSB 
# 
