data_4UK # _chem_comp.id 4UK _chem_comp.name "N-[4-(4-chlorophenyl)-1H-imidazol-2-yl]-2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H21 Cl F2 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-05-29 _chem_comp.pdbx_modified_date 2016-04-08 _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 446.878 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4UK _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 5BQH _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 4UK O1 O1 O 0 1 N N N 8.701 16.270 30.383 -5.642 -3.567 1.323 O1 4UK 1 4UK C7 C1 C 0 1 Y N N 16.750 17.174 25.122 7.266 -0.269 -0.250 C7 4UK 2 4UK C6 C2 C 0 1 Y N N 17.730 18.104 24.850 7.271 -1.630 0.002 C6 4UK 3 4UK C1 C3 C 0 1 Y N N 17.021 17.967 30.047 3.443 1.831 -0.284 C1 4UK 4 4UK N1 N1 N 0 1 Y N N 16.332 17.471 31.123 2.100 2.100 -0.209 N1 4UK 5 4UK C5 C4 C 0 1 Y N N 18.330 18.829 25.858 6.082 -2.299 0.236 C5 4UK 6 4UK C4 C5 C 0 1 Y N N 17.940 18.615 27.168 4.885 -1.612 0.220 C4 4UK 7 4UK C3 C6 C 0 1 Y N N 16.952 17.682 27.474 4.875 -0.241 -0.033 C3 4UK 8 4UK C2 C7 C 0 1 Y N N 16.537 17.452 28.870 3.592 0.503 -0.052 C2 4UK 9 4UK F1 F1 F 0 1 N N N 15.535 12.834 33.730 -1.667 4.561 0.623 F1 4UK 10 4UK C21 C8 C 0 1 N N N 14.905 13.707 34.560 -2.499 4.055 -0.382 C21 4UK 11 4UK F F2 F 0 1 N N N 14.894 13.148 35.798 -1.763 3.901 -1.562 F 4UK 12 4UK C11 C9 C 0 1 Y N N 13.486 13.963 34.033 -3.048 2.719 0.046 C11 4UK 13 4UK C12 C10 C 0 1 Y N N 12.418 13.168 34.442 -4.408 2.549 0.205 C12 4UK 14 4UK C13 C11 C 0 1 Y N N 11.138 13.398 33.965 -4.913 1.323 0.598 C13 4UK 15 4UK C14 C12 C 0 1 Y N N 10.883 14.424 33.065 -4.061 0.259 0.834 C14 4UK 16 4UK C16 C13 C 0 1 N N N 9.493 14.667 32.530 -4.621 -1.073 1.261 C16 4UK 17 4UK N3 N2 N 0 1 N N N 9.361 14.261 31.137 -4.909 -1.885 0.076 N3 4UK 18 4UK C17 C14 C 0 1 N N N 9.057 15.116 30.157 -5.421 -3.124 0.216 C17 4UK 19 4UK C18 C15 C 0 1 N N N 9.167 14.573 28.746 -5.718 -3.958 -1.003 C18 4UK 20 4UK C20 C16 C 0 1 N N N 10.219 15.344 27.962 -6.286 -5.311 -0.570 C20 4UK 21 4UK C19 C17 C 0 1 N N N 7.808 14.613 28.052 -6.740 -3.233 -1.881 C19 4UK 22 4UK C15 C18 C 0 1 Y N N 11.945 15.218 32.646 -2.699 0.415 0.678 C15 4UK 23 4UK C10 C19 C 0 1 Y N N 13.237 14.997 33.122 -2.182 1.648 0.276 C10 4UK 24 4UK C9 C20 C 0 1 N N N 14.340 15.892 32.645 -0.724 1.823 0.107 C9 4UK 25 4UK O O2 O 0 1 N N N 15.019 16.549 33.430 -0.269 2.921 -0.143 O 4UK 26 4UK N2 N3 N 0 1 N N N 14.524 15.935 31.284 0.100 0.763 0.230 N2 4UK 27 4UK C C21 C 0 1 Y N N 15.443 16.661 30.570 1.469 0.927 0.072 C 4UK 28 4UK N N4 N 0 1 Y N N 15.519 16.606 29.221 2.366 -0.023 0.159 N 4UK 29 4UK C8 C22 C 0 1 Y N N 16.363 16.966 26.434 6.075 0.428 -0.268 C8 4UK 30 4UK CL CL1 CL 0 0 N N N 18.219 18.370 23.199 8.772 -2.501 0.023 CL 4UK 31 4UK H1 H1 H 0 1 N N N 16.290 16.615 24.321 8.196 0.250 -0.428 H1 4UK 32 4UK H2 H2 H 0 1 N N N 17.837 18.671 30.116 4.231 2.541 -0.492 H2 4UK 33 4UK H3 H3 H 0 1 N N N 16.468 17.673 32.093 1.678 2.965 -0.333 H3 4UK 34 4UK H4 H4 H 0 1 N N N 19.095 19.555 25.628 6.090 -3.362 0.431 H4 4UK 35 4UK H5 H5 H 0 1 N N N 18.407 19.178 27.963 3.958 -2.135 0.402 H5 4UK 36 4UK H6 H6 H 0 1 N N N 15.438 14.669 34.579 -3.322 4.748 -0.556 H6 4UK 37 4UK H7 H7 H 0 1 N N N 12.590 12.362 35.140 -5.079 3.375 0.023 H7 4UK 38 4UK H8 H8 H 0 1 N N N 10.326 12.769 34.298 -5.979 1.195 0.722 H8 4UK 39 4UK H9 H9 H 0 1 N N N 9.265 15.740 32.609 -3.892 -1.590 1.887 H9 4UK 40 4UK H10 H10 H 0 1 N N N 8.775 14.094 33.136 -5.539 -0.917 1.827 H10 4UK 41 4UK H11 H11 H 0 1 N N N 9.504 13.299 30.904 -4.732 -1.530 -0.809 H11 4UK 42 4UK H12 H12 H 0 1 N N N 9.488 13.523 28.807 -4.799 -4.115 -1.569 H12 4UK 43 4UK H13 H13 H 0 1 N N N 11.182 15.293 28.491 -7.205 -5.154 -0.004 H13 4UK 44 4UK H14 H14 H 0 1 N N N 10.327 14.902 26.961 -6.501 -5.914 -1.451 H14 4UK 45 4UK H15 H15 H 0 1 N N N 9.908 16.395 27.867 -5.558 -5.827 0.056 H15 4UK 46 4UK H16 H16 H 0 1 N N N 7.076 14.047 28.646 -6.335 -2.270 -2.190 H16 4UK 47 4UK H17 H17 H 0 1 N N N 7.475 15.657 27.958 -6.955 -3.837 -2.763 H17 4UK 48 4UK H18 H18 H 0 1 N N N 7.894 14.164 27.052 -7.658 -3.077 -1.316 H18 4UK 49 4UK H19 H19 H 0 1 N N N 11.767 16.017 31.942 -2.034 -0.416 0.863 H19 4UK 50 4UK H20 H20 H 0 1 N N N 13.908 15.362 30.744 -0.264 -0.113 0.430 H20 4UK 51 4UK H22 H22 H 0 1 N N N 15.595 16.240 26.655 6.073 1.491 -0.460 H22 4UK 52 # 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 4UK CL C6 SING N N 1 4UK C6 C7 DOUB Y N 2 4UK C6 C5 SING Y N 3 4UK C7 C8 SING Y N 4 4UK C5 C4 DOUB Y N 5 4UK C8 C3 DOUB Y N 6 4UK C4 C3 SING Y N 7 4UK C3 C2 SING N N 8 4UK C20 C18 SING N N 9 4UK C19 C18 SING N N 10 4UK C18 C17 SING N N 11 4UK C2 N SING Y N 12 4UK C2 C1 DOUB Y N 13 4UK N C DOUB Y N 14 4UK C1 N1 SING Y N 15 4UK C17 O1 DOUB N N 16 4UK C17 N3 SING N N 17 4UK C N1 SING Y N 18 4UK C N2 SING N N 19 4UK N3 C16 SING N N 20 4UK N2 C9 SING N N 21 4UK C16 C14 SING N N 22 4UK C9 C10 SING N N 23 4UK C9 O DOUB N N 24 4UK C15 C14 DOUB Y N 25 4UK C15 C10 SING Y N 26 4UK C14 C13 SING Y N 27 4UK C10 C11 DOUB Y N 28 4UK F1 C21 SING N N 29 4UK C13 C12 DOUB Y N 30 4UK C11 C12 SING Y N 31 4UK C11 C21 SING N N 32 4UK C21 F SING N N 33 4UK C7 H1 SING N N 34 4UK C1 H2 SING N N 35 4UK N1 H3 SING N N 36 4UK C5 H4 SING N N 37 4UK C4 H5 SING N N 38 4UK C21 H6 SING N N 39 4UK C12 H7 SING N N 40 4UK C13 H8 SING N N 41 4UK C16 H9 SING N N 42 4UK C16 H10 SING N N 43 4UK N3 H11 SING N N 44 4UK C18 H12 SING N N 45 4UK C20 H13 SING N N 46 4UK C20 H14 SING N N 47 4UK C20 H15 SING N N 48 4UK C19 H16 SING N N 49 4UK C19 H17 SING N N 50 4UK C19 H18 SING N N 51 4UK C15 H19 SING N N 52 4UK N2 H20 SING N N 53 4UK C8 H22 SING N N 54 # 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 4UK SMILES ACDLabs 12.01 "O=C(NCc1ccc(C(F)F)c(c1)C(=O)Nc3ncc(c2ccc(cc2)Cl)n3)C(C)C" 4UK InChI InChI 1.03 "InChI=1S/C22H21ClF2N4O2/c1-12(2)20(30)26-10-13-3-8-16(19(24)25)17(9-13)21(31)29-22-27-11-18(28-22)14-4-6-15(23)7-5-14/h3-9,11-12,19H,10H2,1-2H3,(H,26,30)(H2,27,28,29,31)" 4UK InChIKey InChI 1.03 WMRBMFOTNQIZHQ-UHFFFAOYSA-N 4UK SMILES_CANONICAL CACTVS 3.385 "CC(C)C(=O)NCc1ccc(C(F)F)c(c1)C(=O)Nc2[nH]cc(n2)c3ccc(Cl)cc3" 4UK SMILES CACTVS 3.385 "CC(C)C(=O)NCc1ccc(C(F)F)c(c1)C(=O)Nc2[nH]cc(n2)c3ccc(Cl)cc3" 4UK SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)C(=O)NCc1ccc(c(c1)C(=O)Nc2[nH]cc(n2)c3ccc(cc3)Cl)C(F)F" 4UK SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)C(=O)NCc1ccc(c(c1)C(=O)Nc2[nH]cc(n2)c3ccc(cc3)Cl)C(F)F" # 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 4UK "SYSTEMATIC NAME" ACDLabs 12.01 "N-[4-(4-chlorophenyl)-1H-imidazol-2-yl]-2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}benzamide" 4UK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[bis(fluoranyl)methyl]-N-[4-(4-chlorophenyl)-1H-imidazol-2-yl]-5-[(2-methylpropanoylamino)methyl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4UK "Create component" 2015-05-29 RCSB 4UK "Initial release" 2016-04-13 RCSB #