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 #