data_Z81 # _chem_comp.id Z81 _chem_comp.name "(5S)-2-amino-5-(2',5'-difluorobiphenyl-3-yl)-3-methyl-5-pyridin-4-yl-3,5-dihydro-4H-imidazol-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H16 F2 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4-[3-OXO-3-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTHALEN-2-YL)-PROPENYL]-BENZOIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-02-05 _chem_comp.pdbx_modified_date 2020-06-17 _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 378.375 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Z81 _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 3LHG _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 Z81 C1 C1 C 0 1 Y N N 10.403 -8.553 16.675 0.486 1.139 2.682 C1 Z81 1 Z81 F1 F1 F 0 1 N N N 10.388 -2.569 12.855 6.238 1.793 -0.468 F1 Z81 2 Z81 N1 N1 N 0 1 Y N N 15.622 -11.431 17.563 -3.835 3.338 -1.375 N1 Z81 3 Z81 O1 O1 O 0 1 N N N 14.174 -6.322 18.882 -3.276 -0.624 1.948 O1 Z81 4 Z81 C2 C2 C 0 1 Y N N 9.794 -7.359 16.263 1.721 0.896 2.116 C2 Z81 5 Z81 F2 F2 F 0 1 N N N 8.557 -4.879 17.457 2.500 -2.202 -0.222 F2 Z81 6 Z81 N2 N2 N 0 1 N N N 14.699 -6.924 15.437 -1.554 -1.050 -1.113 N2 Z81 7 Z81 C3 C3 C 0 1 Y N N 11.795 -8.626 16.811 -0.669 0.800 2.000 C3 Z81 8 Z81 N3 N3 N 0 1 N N N 15.262 -5.475 17.050 -2.904 -2.151 0.271 N3 Z81 9 Z81 C4 C4 C 0 1 Y N N 8.952 -2.513 14.729 5.594 -0.440 -0.927 C4 Z81 10 Z81 N4 N4 N 0 1 N N N 16.169 -5.175 14.882 -2.129 -3.244 -1.746 N4 Z81 11 Z81 C5 C5 C 0 1 Y N N 8.489 -3.105 15.903 4.652 -1.451 -0.863 C5 Z81 12 Z81 C6 C6 C 0 1 Y N N 14.745 -9.298 18.322 -2.524 1.442 -1.824 C6 Z81 13 Z81 C7 C7 C 0 1 Y N N 15.014 -9.717 15.969 -3.255 1.909 0.395 C7 Z81 14 Z81 C8 C8 C 0 1 Y N N 11.950 -6.309 16.131 0.637 -0.031 0.173 C8 Z81 15 Z81 C9 C9 C 0 1 Y N N 10.481 -4.374 14.388 4.086 1.056 0.186 C9 Z81 16 Z81 C10 C10 C 0 1 Y N N 15.243 -10.576 18.545 -3.181 2.585 -2.238 C10 Z81 17 Z81 C11 C11 C 0 1 Y N N 15.501 -10.977 16.296 -3.888 3.036 -0.093 C11 Z81 18 Z81 C12 C12 C 0 1 Y N N 10.573 -6.231 15.995 1.804 0.308 0.855 C12 Z81 19 Z81 C13 C13 C 0 1 Y N N 10.012 -4.962 15.566 3.129 0.046 0.242 C13 Z81 20 Z81 C14 C14 C 0 1 Y N N 12.560 -7.487 16.537 -0.593 0.221 0.746 C14 Z81 21 Z81 C15 C15 C 0 1 Y N N 14.637 -8.871 17.009 -2.558 1.092 -0.482 C15 Z81 22 Z81 C16 C16 C 0 1 Y N N 9.944 -3.150 13.974 5.312 0.811 -0.403 C16 Z81 23 Z81 C17 C17 C 0 1 Y N N 9.021 -4.327 16.321 3.420 -1.215 -0.282 C17 Z81 24 Z81 C18 C18 C 0 1 N N N 14.495 -6.388 17.709 -2.771 -0.964 0.899 C18 Z81 25 Z81 C19 C19 C 0 1 N N N 15.388 -5.871 15.756 -2.181 -2.164 -0.897 C19 Z81 26 Z81 C20 C20 C 0 1 N N S 14.085 -7.471 16.685 -1.855 -0.147 0.010 C20 Z81 27 Z81 C21 C21 C 0 1 N N N 15.834 -4.294 17.698 -3.708 -3.271 0.766 C21 Z81 28 Z81 H1 H1 H 0 1 N N N 9.796 -9.420 16.888 0.421 1.591 3.661 H1 Z81 29 Z81 H2 H2 H 0 1 N N N 8.721 -7.311 16.153 2.622 1.162 2.649 H2 Z81 30 Z81 H3 H3 H 0 1 N N N 12.269 -9.545 17.122 -1.633 0.987 2.448 H3 Z81 31 Z81 H4 H4 H 0 1 N N N 8.547 -1.566 14.403 6.555 -0.629 -1.382 H4 Z81 32 Z81 HN4 HN4 H 0 1 N N N 16.236 -5.469 13.928 -1.601 -3.196 -2.559 HN4 Z81 33 Z81 HN4A HN4A H 0 0 N N N 16.675 -4.371 15.194 -2.620 -4.053 -1.533 HN4A Z81 34 Z81 H5 H5 H 0 1 N N N 7.721 -2.620 16.488 4.879 -2.425 -1.269 H5 Z81 35 Z81 H6 H6 H 0 1 N N N 14.453 -8.660 19.143 -1.991 0.829 -2.535 H6 Z81 36 Z81 H7 H7 H 0 1 N N N 14.930 -9.403 14.939 -3.302 1.667 1.447 H7 Z81 37 Z81 H8 H8 H 0 1 N N N 12.556 -5.441 15.918 0.696 -0.483 -0.806 H8 Z81 38 Z81 H9 H9 H 0 1 N N N 11.249 -4.859 13.804 3.865 2.033 0.590 H9 Z81 39 Z81 H10 H10 H 0 1 N N N 15.334 -10.910 19.568 -3.159 2.865 -3.281 H10 Z81 40 Z81 H11 H11 H 0 1 N N N 15.800 -11.631 15.491 -4.432 3.678 0.585 H11 Z81 41 Z81 H21 H21 H 0 1 N N N 15.534 -4.274 18.756 -4.724 -3.188 0.380 H21 Z81 42 Z81 H21A H21A H 0 0 N N N 16.931 -4.333 17.628 -3.267 -4.210 0.432 H21A Z81 43 Z81 H21B H21B H 0 0 N N N 15.467 -3.387 17.196 -3.731 -3.248 1.856 H21B Z81 44 # # 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 Z81 C2 C1 DOUB Y N 1 Z81 C1 C3 SING Y N 2 Z81 C1 H1 SING N N 3 Z81 F1 C16 SING N N 4 Z81 C11 N1 DOUB Y N 5 Z81 N1 C10 SING Y N 6 Z81 C18 O1 DOUB N N 7 Z81 C12 C2 SING Y N 8 Z81 C2 H2 SING N N 9 Z81 C17 F2 SING N N 10 Z81 N2 C19 DOUB N N 11 Z81 N2 C20 SING N N 12 Z81 C14 C3 DOUB Y N 13 Z81 C3 H3 SING N N 14 Z81 C19 N3 SING N N 15 Z81 N3 C21 SING N N 16 Z81 N3 C18 SING N N 17 Z81 C16 C4 DOUB Y N 18 Z81 C4 C5 SING Y N 19 Z81 C4 H4 SING N N 20 Z81 N4 C19 SING N N 21 Z81 N4 HN4 SING N N 22 Z81 N4 HN4A SING N N 23 Z81 C5 C17 DOUB Y N 24 Z81 C5 H5 SING N N 25 Z81 C15 C6 SING Y N 26 Z81 C6 C10 DOUB Y N 27 Z81 C6 H6 SING N N 28 Z81 C7 C11 SING Y N 29 Z81 C7 C15 DOUB Y N 30 Z81 C7 H7 SING N N 31 Z81 C12 C8 DOUB Y N 32 Z81 C8 C14 SING Y N 33 Z81 C8 H8 SING N N 34 Z81 C16 C9 SING Y N 35 Z81 C9 C13 DOUB Y N 36 Z81 C9 H9 SING N N 37 Z81 C10 H10 SING N N 38 Z81 C11 H11 SING N N 39 Z81 C13 C12 SING Y N 40 Z81 C13 C17 SING Y N 41 Z81 C14 C20 SING N N 42 Z81 C20 C15 SING N N 43 Z81 C20 C18 SING N N 44 Z81 C21 H21 SING N N 45 Z81 C21 H21A SING N N 46 Z81 C21 H21B SING N N 47 # # 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 Z81 SMILES_CANONICAL CACTVS 3.352 "CN1C(=N[C@](C1=O)(c2ccncc2)c3cccc(c3)c4cc(F)ccc4F)N" Z81 SMILES CACTVS 3.352 "CN1C(=N[C](C1=O)(c2ccncc2)c3cccc(c3)c4cc(F)ccc4F)N" Z81 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CN1C(=O)[C@@](N=C1N)(c2ccncc2)c3cccc(c3)c4cc(ccc4F)F" Z81 SMILES "OpenEye OEToolkits" 1.7.0 "CN1C(=O)C(N=C1N)(c2ccncc2)c3cccc(c3)c4cc(ccc4F)F" Z81 InChI InChI 1.03 "InChI=1S/C21H16F2N4O/c1-27-19(28)21(26-20(27)24,14-7-9-25-10-8-14)15-4-2-3-13(11-15)17-12-16(22)5-6-18(17)23/h2-12H,1H3,(H2,24,26)/t21-/m1/s1" Z81 InChIKey InChI 1.03 RKYFABJLGJZOBA-OAQYLSRUSA-N # _pdbx_chem_comp_identifier.comp_id Z81 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.6.1 _pdbx_chem_comp_identifier.identifier "(5S)-2-azanyl-5-[3-(2,5-difluorophenyl)phenyl]-3-methyl-5-pyridin-4-yl-imidazol-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 Z81 "Create component" 2010-02-05 RCSB Z81 "Modify aromatic_flag" 2011-06-04 RCSB Z81 "Modify descriptor" 2011-06-04 RCSB Z81 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id Z81 _pdbx_chem_comp_synonyms.name "4-[3-OXO-3-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTHALEN-2-YL)-PROPENYL]-BENZOIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##