data_PK0 # _chem_comp.id PK0 _chem_comp.name "4-[(4R)-4-(4-hydroxyphenyl)-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H14 F3 N3 O3" _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 389.328 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PK0 _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 3V49 _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 PK0 N4 N4 N 0 1 N N N 28.880 -0.125 3.415 2.228 1.974 0.534 N4 PK0 1 PK0 C31 C31 C 0 1 N N N 31.021 0.854 3.749 2.703 0.634 2.553 C31 PK0 2 PK0 C4 C4 C 0 1 N N N 29.016 -1.432 2.748 3.300 2.970 0.468 C4 PK0 3 PK0 O2 O2 O 0 1 N N N 29.727 2.655 5.394 0.544 -1.064 1.180 O2 PK0 4 PK0 C2 C2 C 0 1 N N N 29.262 1.841 4.685 0.934 0.044 0.881 C2 PK0 5 PK0 O5 O5 O 0 1 N N N 26.934 0.694 2.381 0.535 3.150 -0.390 O5 PK0 6 PK0 C5 C5 C 0 1 N N N 27.892 0.850 3.094 0.960 2.128 0.111 C5 PK0 7 PK0 C3 C3 C 0 1 N N R 29.709 0.464 4.436 2.330 0.605 1.069 C3 PK0 8 PK0 C1B C1B C 0 1 Y N N 29.718 -0.229 5.766 3.337 -0.197 0.287 C1B PK0 9 PK0 C2B C2B C 0 1 Y N N 30.798 -0.135 6.642 3.962 -1.282 0.874 C2B PK0 10 PK0 C3B C3B C 0 1 Y N N 30.729 -0.826 7.852 4.887 -2.018 0.159 C3B PK0 11 PK0 C4B C4B C 0 1 Y N N 29.628 -1.555 8.269 5.187 -1.669 -1.150 C4B PK0 12 PK0 C5B C5B C 0 1 Y N N 28.558 -1.641 7.367 4.559 -0.581 -1.737 C5B PK0 13 PK0 C6B C6B C 0 1 Y N N 28.612 -0.980 6.151 3.631 0.149 -1.019 C6B PK0 14 PK0 O4 O4 O 0 1 N N N 29.621 -2.252 9.489 6.097 -2.392 -1.855 O4 PK0 15 PK0 N1 N1 N 0 1 N N N 28.303 2.043 3.742 0.220 1.030 0.304 N1 PK0 16 PK0 C1A C1A C 0 1 Y N N 27.405 3.125 3.713 -1.130 0.922 -0.046 C1A PK0 17 PK0 C2A C2A C 0 1 Y N N 27.918 4.426 3.580 -1.748 1.947 -0.754 C2A PK0 18 PK0 C3A C3A C 0 1 Y N N 27.108 5.546 3.558 -3.076 1.843 -1.101 C3A PK0 19 PK0 C4A C4A C 0 1 Y N N 25.724 5.374 3.649 -3.804 0.706 -0.740 C4A PK0 20 PK0 C5A C5A C 0 1 Y N N 25.193 4.112 3.778 -3.180 -0.322 -0.028 C5A PK0 21 PK0 C6A C6A C 0 1 Y N N 26.017 2.988 3.808 -1.849 -0.214 0.310 C6A PK0 22 PK0 C41 C41 C 0 1 N N N 24.880 6.606 3.521 -5.186 0.594 -1.098 C41 PK0 23 PK0 N41 N41 N 0 1 N N N 24.395 7.741 3.516 -6.282 0.506 -1.382 N41 PK0 24 PK0 C51 C51 C 0 1 N N N 23.729 3.980 3.909 -3.960 -1.551 0.363 C51 PK0 25 PK0 F1 F1 F 0 1 N N N 23.013 4.664 3.169 -4.444 -2.182 -0.788 F1 PK0 26 PK0 F2 F2 F 0 1 N N N 23.203 4.252 4.999 -3.126 -2.430 1.062 F2 PK0 27 PK0 F3 F3 F 0 1 N N N 23.204 2.881 3.677 -5.035 -1.180 1.179 F3 PK0 28 PK0 H1 H1 H 0 1 N N N 31.699 1.312 4.485 1.937 1.175 3.110 H1 PK0 29 PK0 H2 H2 H 0 1 N N N 31.494 -0.044 3.325 2.773 -0.386 2.930 H2 PK0 30 PK0 H3 H3 H 0 1 N N N 30.813 1.574 2.944 3.663 1.134 2.677 H3 PK0 31 PK0 H4 H4 H 0 1 N N N 29.858 -1.984 3.191 3.885 2.815 -0.438 H4 PK0 32 PK0 H5 H5 H 0 1 N N N 28.089 -2.009 2.880 2.866 3.970 0.455 H5 PK0 33 PK0 H6 H6 H 0 1 N N N 29.202 -1.278 1.675 3.946 2.866 1.340 H6 PK0 34 PK0 H7 H7 H 0 1 N N N 31.665 0.457 6.391 3.728 -1.553 1.893 H7 PK0 35 PK0 H8 H8 H 0 1 N N N 31.589 -0.790 8.505 5.375 -2.865 0.618 H8 PK0 36 PK0 H9 H9 H 0 1 N N N 27.687 -2.226 7.622 4.791 -0.307 -2.755 H9 PK0 37 PK0 H10 H10 H 0 1 N N N 27.768 -1.050 5.480 3.138 0.994 -1.477 H10 PK0 38 PK0 H11 H11 H 0 1 N N N 30.425 -2.071 9.962 5.714 -3.130 -2.349 H11 PK0 39 PK0 H12 H12 H 0 1 N N N 28.986 4.556 3.492 -1.185 2.825 -1.032 H12 PK0 40 PK0 H13 H13 H 0 1 N N N 27.536 6.534 3.472 -3.555 2.640 -1.650 H13 PK0 41 PK0 H14 H14 H 0 1 N N N 25.580 2.005 3.905 -1.365 -1.010 0.856 H14 PK0 42 # 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 PK0 O5 C5 DOUB N N 1 PK0 C4 N4 SING N N 2 PK0 C5 N4 SING N N 3 PK0 C5 N1 SING N N 4 PK0 F1 C51 SING N N 5 PK0 N4 C3 SING N N 6 PK0 N41 C41 TRIP N N 7 PK0 C41 C4A SING N N 8 PK0 C3A C2A DOUB Y N 9 PK0 C3A C4A SING Y N 10 PK0 C2A C1A SING Y N 11 PK0 C4A C5A DOUB Y N 12 PK0 F3 C51 SING N N 13 PK0 C1A N1 SING N N 14 PK0 C1A C6A DOUB Y N 15 PK0 N1 C2 SING N N 16 PK0 C31 C3 SING N N 17 PK0 C5A C6A SING Y N 18 PK0 C5A C51 SING N N 19 PK0 C51 F2 SING N N 20 PK0 C3 C2 SING N N 21 PK0 C3 C1B SING N N 22 PK0 C2 O2 DOUB N N 23 PK0 C1B C6B DOUB Y N 24 PK0 C1B C2B SING Y N 25 PK0 C6B C5B SING Y N 26 PK0 C2B C3B DOUB Y N 27 PK0 C5B C4B DOUB Y N 28 PK0 C3B C4B SING Y N 29 PK0 C4B O4 SING N N 30 PK0 C31 H1 SING N N 31 PK0 C31 H2 SING N N 32 PK0 C31 H3 SING N N 33 PK0 C4 H4 SING N N 34 PK0 C4 H5 SING N N 35 PK0 C4 H6 SING N N 36 PK0 C2B H7 SING N N 37 PK0 C3B H8 SING N N 38 PK0 C5B H9 SING N N 39 PK0 C6B H10 SING N N 40 PK0 O4 H11 SING N N 41 PK0 C2A H12 SING N N 42 PK0 C3A H13 SING N N 43 PK0 C6A H14 SING N N 44 # 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 PK0 SMILES ACDLabs 12.01 "FC(F)(F)c3cc(N2C(=O)N(C)C(c1ccc(O)cc1)(C2=O)C)ccc3C#N" PK0 InChI InChI 1.03 "InChI=1S/C19H14F3N3O3/c1-18(12-4-7-14(26)8-5-12)16(27)25(17(28)24(18)2)13-6-3-11(10-23)15(9-13)19(20,21)22/h3-9,26H,1-2H3/t18-/m1/s1" PK0 InChIKey InChI 1.03 IHPVXUVRRPAUIQ-GOSISDBHSA-N PK0 SMILES_CANONICAL CACTVS 3.370 "CN1C(=O)N(c2ccc(C#N)c(c2)C(F)(F)F)C(=O)[C@@]1(C)c3ccc(O)cc3" PK0 SMILES CACTVS 3.370 "CN1C(=O)N(c2ccc(C#N)c(c2)C(F)(F)F)C(=O)[C]1(C)c3ccc(O)cc3" PK0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@]1(C(=O)N(C(=O)N1C)c2ccc(c(c2)C(F)(F)F)C#N)c3ccc(cc3)O" PK0 SMILES "OpenEye OEToolkits" 1.7.6 "CC1(C(=O)N(C(=O)N1C)c2ccc(c(c2)C(F)(F)F)C#N)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 PK0 "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(4R)-4-(4-hydroxyphenyl)-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile" PK0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[(4R)-4-(4-hydroxyphenyl)-3,4-dimethyl-2,5-bis(oxidanylidene)imidazolidin-1-yl]-2-(trifluoromethyl)benzenecarbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PK0 "Create component" 2011-12-20 RCSB PK0 "Initial release" 2012-08-31 RCSB #